Professional Documents
Culture Documents
NIM : 08061181823019
UTS KOMPUTASI
Review Journal
Daftar Struktur
1,2,3-Cyclopentanetriol
OH
1,2,3-Cyclopentanetriol HO OH
cyclopentane-1,2,3-triol
Chemical Formula: C5H10O3
Exact Mass: 118,06
Molecular Weight: 118,13
m/z: 118.06 (100.0%), 119.07 (5.4%)
Elemental Analysis: C, 50.84; H, 8.53; O, 40.63
Boiling Point: 596,48 [K]
Melting Point: 330,49 [K]
Critical Temp: 689,25 [K]
Critical Pres: 58,45 [Bar]
Critical Vol: 311,5 [cm3/mol]
Gibbs Energy: -398,11 [kJ/mol]
Log P: -1,05
MR: 27,37 [cm3/mol]
Henry's Law: 6,7
Heat of Form: -583,42 [kJ/mol]
tPSA: 60.69
CLogP: -1.1044
CMR: 2.7783
LogS: 0.3074
pKa: 17.763, 13.835, 17.763
ChemNMR 13C Estimation
ChemNMR 1H Estimation OH
5.91 79.9
OH
HO 74.7 74.7 OH
3.61
4.4
HO 3.61 3.61 OH 4.4
29.1 29.1
1,2,3-Cyclopentanetriol
1.78;1.53 1.78;1.53
1,2,3-Cyclopentanetriol
Estimation quality is indicated by color: good, medium, rough
Estimation quality is indicated by color: good, medium, rough
7 6 5 4 3 2 1 0
PPM
80 70 60 50 40 30 20 10 0
Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz):
PPM
OH
OH
2,6-Dihydroxybenzoic acid
2,6-dihydroxybenzoic acid
Chemical Formula: C7H6O4
Exact Mass: 154,03
Molecular Weight: 154,12
m/z: 154.03 (100.0%), 155.03 (7.6%)
Elemental Analysis: C, 54.55; H, 3.92; O, 41.52
Boiling Point: 693,19 [K]
Melting Point: 578,61 [K]
Critical Temp: 833,3 [K]
Critical Pres: 72,8 [Bar]
Critical Vol: 375,5 [cm3/mol]
Gibbs Energy: -532,68 [kJ/mol]
Log P: 0,81
MR: 35,72 [cm3/mol]
Henry's Law: 13,32
Heat of Form: -656,17 [kJ/mol]
tPSA: 77.76
CLogP: 2.25196
CMR: 3.6474
LogS: -2.371
pKa: 1.716, 10.585, 10.585
ChemNMR 1H Estimation
ChemNMR 13C Estimation
16.47
OH O
OH O
6.54 OH12.75
53.0
99.4 171.3
OH
7.39
OH16.47
6.54
2,6-Dihydroxybenzoicacid 186.5
22.4 OH
Estimation quality is indicated by color: good, medium, rough 2,6-Dihydroxybenzoic acid
16 14 12 10 8 6 4 2 0
PPM
OH
3,5-di-tert-butylphenol
Chemical Formula: C14H22O
Exact Mass: 206,17
Molecular Weight: 206,33
m/z: 206.17 (100.0%), 207.17 (15.1%), 208.17 (1.1%)
Elemental Analysis: C, 81.50; H, 10.75; O, 7.75
Boiling Point: 625,74 [K]
Melting Point: 402,54 [K]
Critical Temp: 758,35 [K]
Critical Pres: 23,59 [Bar]
Critical Vol: 705,5 [cm3/mol]
Gibbs Energy: 20,84 [kJ/mol]
Log P: 5,05
MR: 66,44 [cm3/mol]
Henry's Law: 3,82
Heat of Form: -302,04 [kJ/mol]
tPSA: 20.23
CLogP: 5.127
CMR: 6.5521
LogS: -4.225
pKa: 9.557
ChemNMR 1H Estimation
1.32 1.32
7.01
31.3 31.3
107.6 107.6
OH 155.7
9.19
3,5-bis(1,1-dimethylethyl)-phenol
OH
3,5-bis(1,1-dimethylethyl)-phenol
Estimation quality is indicated by color: good, medium, rough
Estimation quality is indicated by color: good, medium, rough
3-ethyl-2,4-dimethyl-pentane
3-ethyl-2,4-dimethylpentane
Chemical Formula: C9H20
Exact Mass: 128,16
Molecular Weight: 128,26
m/z: 128.16 (100.0%), 129.16 (9.7%)
Elemental Analysis: C, 84.28; H, 15.72
Boiling Point: 404,2 [K]
Melting Point: 145,69 [K]
Critical Temp: 535,33 [K]
Critical Pres: 23,61 [Bar]
Critical Vol: 521,5 [cm3/mol]
Gibbs Energy: 17,58 [kJ/mol]
Log P: 3,99
MR: 44,21 [cm3/mol]
Henry's Law: -2,21
Heat of Form: -244,93 [kJ/mol]
tPSA: 0
CLogP: 5.065
CMR: 4.3516
LogS: -3.944
pKa: N/A
ChemNMR 13C Estimation
12.5
21.1
1
ChemNMR H Estimation
21.3 56.8 21.3
27.8 27.8
0.99
1.20
21.3 21.3
0.83
1.41
1.00
1.41
0.83
3-ethyl-2,4-dimethyl-pentane
0.83 0.83
Estimation quality is indicated by color: good, medium, rough
3-ethyl-2,4-dimethyl-pentane
3 2 1 0
PPM 60 50 40 30 20 10 0
PPM
Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz):
N
O OH
OH
4-(4'-O-acetyl-alpha-L-rhamnosyloxy) benzyl isothiocyanate
(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-(4-(isothiocyanatomethyl)phenoxy)-2-methyltetrahydro-2H-pyran-3-yl
acetate
Chemical Formula: C16H19NO6S
Exact Mass: 353,09
Molecular Weight: 353,39
m/z: 353.09 (100.0%), 354.10 (17.3%), 355.09 (4.5%), 355.10 (1.4%), 355.10 (1.2%)
Elemental Analysis: C, 54.38; H, 5.42; N, 3.96; O, 27.16; S, 9.07
Boiling Point: 1064,81 [K]
Melting Point:
Critical Temp:
Critical Pres:
Critical Vol:
Gibbs Energy:
Log P: 1,12
MR: 89,28 [cm3/mol]
Henry's Law: 16,55
Heat of Form:
tPSA: 97.58
CLogP: 1.78875
CMR: 9.0336
LogS: -3.396
pKa: 16.521, 12.539
ChemNMR 13C Estimation
ChemNMR 1H Estimation
17.2 116.8
O O
6.81 154.4 129.6
1.11 O
O O 70.9 105.6
7.16
O 4.29 5.80
75.2 73.6 130.5
116.8 N
170.2 69.9
4.67 4.20 N 21.0 O OH 129.6 47.5
C
6.81 128.6
4.29 S
2.02 O OH4.77 C
7.16 4.85
OH
S
4-(4'-O-acetyl-alpha-L-rhamnosyloxy) benzyl isothiocyanate
OH
4.51
4-(4'-O-acetyl-alpha-L-rhamnosyloxy) benzyl isothiocyanate
Estimation quality is indicated by color: good, medium, rough
8 7 6 5 4 3 2 1 0
PPM Protocol of the C-13 NMR Prediction: (Lib=S)
4,8,12,16-Tetramethylheptadecane-4-olide
5-methyl-5-(4,8,12-trimethyltridecyl)dihydrofuran-2(3H)-one
Chemical Formula: C21H40O2
Exact Mass: 324,30
Molecular Weight: 324,55
m/z: 324.30 (100.0%), 325.31 (22.7%), 326.31 (2.5%)
Elemental Analysis: C, 77.72; H, 12.42; O, 9.86
Boiling Point: 743,96 [K]
Melting Point: 365,1 [K]
Critical Temp: 828,97 [K]
Critical Pres: 10,89 [Bar]
Critical Vol: 1174,5 [cm3/mol]
Gibbs Energy: -136,49 [kJ/mol]
Log P: 6,7
MR: 98,81 [cm3/mol]
Henry's Law: 0,28
Heat of Form: -721,85 [kJ/mol]
tPSA: 26.3
CLogP: 7.78
CMR: 9.9286
LogS: -6.09
pKa: N/A
ChemNMR 1H Estimation
13
ChemNMR C Estimation
O
O 1.43 1.19 1.19 1.19 1.19 1.19 0.91
1.40 1.40 1.62 O
176.1 O 39.2 37.7 37.7 37.7 37.7 39.9
1.25 1.25 1.25 23.2
33.2 33.2 28.1
2.35;2.25 1.39 86.6
21.7 24.6 24.3
2.11;1.86
0.89 0.89 0.91 27.9 23.7
4,8,12,16-Tetramethylheptadecan-4-olide 33.7
21.0 21.0 23.2
4,8,12,16-Tetramethylheptadecan-4-olide
Estimation quality is indicated by color: good, medium, rough
Estimation quality is indicated by color: good, medium, rough
OH
9-octadecenoic acid
(E)-octadec-9-enoic acid
Chemical Formula: C18H34O2
Exact Mass: 282,26
Molecular Weight: 282,47
m/z: 282.26 (100.0%), 283.26 (19.5%), 284.26 (1.8%)
Elemental Analysis: C, 76.54; H, 12.13; O, 11.33
Boiling Point: 761,11 [K]
Melting Point: 447,64 [K]
Critical Temp: 816,32 [K]
Critical Pres: 12,71 [Bar]
Critical Vol: 1047,5 [cm3/mol]
Gibbs Energy: -163,01 [kJ/mol]
Log P: 6,29
MR: 87,06 [cm3/mol]
Henry's Law: 2,74
Heat of Form: -647,9 [kJ/mol]
tPSA: 37.3
CLogP: 7.786
CMR: 8.6892
LogS: -4.754
pKa: 4.699
ChemNMR 1H Estimation
5.43
ChemNMR 13C Estimation
H O
0.88 1.26 1.30 1.29 2.16 1.33 1.33 2.21 22.7 29.3 29.7 33.7 130.6 29.9 29.4 24.7
9-Octadecenoic acid
H 14.1 34.0
5.43 31.9 29.7 29.9 130.6 33.7 29.7 29.0
9-Octadecenoic acid
Estimation quality is indicated by color: good, medium, rough
Estimation quality is indicated by color: good, medium, rough
12 10 8 6 4 2 0
PPM
14-methyl-8-hexadecenal
(E)-14-methylhexadec-8-enal
Chemical Formula: C17H32O
Exact Mass: 252,25
Molecular Weight: 252,44
m/z: 252.25 (100.0%), 253.25 (18.4%), 254.25 (1.6%)
Elemental Analysis: C, 80.88; H, 12.78; O, 6.34
Boiling Point: 640,94 [K]
Melting Point: 302,77 [K]
Critical Temp: 757,09 [K]
Critical Pres: 13,56 [Bar]
Critical Vol: 978,5 [cm3/mol]
Gibbs Energy: 70,52 [kJ/mol]
Log P: 5,52
MR: 82,26 [cm3/mol]
Henry's Law: 1,3
Heat of Form: -367,85 [kJ/mol]
tPSA: 17.07
CLogP: 7.097
CMR: 8.0723
LogS: -4.867
pKa: N/A
13
ChemNMR C Estimation
ChemNMR 1H Estimation
20.7
5.43
0.86
H
11.6 35.4 27.2 33.7 130.6 29.9 29.2 43.5
O
0.99 1.40 1.25 2.16 1.29 1.33 2.38
O-
O
-
O O
Bis(2-ethylhexyl)phthalate
3,4-bis(2-ethylhexyl)phthalate
Chemical Formula: C24H36O42-
Exact Mass: 388,26
Molecular Weight: 388,55
m/z: 194.13 (100.0%), 194.63 (26.0%), 195.13 (2.7%)
Elemental Analysis: C, 74.19; H, 9.34; O, 16.47
Boiling Point: 940,64 [K]
Melting Point: 570,78 [K]
Critical Temp: 889,46 [K]
Critical Pres: 10,82 [Bar]
Critical Vol: 1289,5 [cm3/mol]
Gibbs Energy: -133,24 [kJ/mol]
Log P: 7,29
MR:
Henry's Law: 1,24
Heat of Form: -725,11 [kJ/mol]
tPSA: 80.26
CLogP: 1.722
CMR: 11.2372
LogS: -6.179
pKa: 2.928, 2.932
13
ChemNMR C Estimation
ChemNMR 1H Estimation
14.1
0.88
23.0
29.6
1.31
25.3
1.25 32.2
41.4
11.9
1.55
1.19 11.9 131.9
1.68 38.7
0.99 25.3 127.4
141.8
177.1
1.25 O
0.88 1.68
O- O O-
1.31 1.19 2.60;2.35 Bis(2-ethylhexyl)phthalate
N
C
S
Benzyl Isothiocyanate
(isothiocyanatomethyl)benzene
Chemical Formula: C8H7NS
Exact Mass: 149,03
Molecular Weight: 149,21
m/z: 149.03 (100.0%), 150.03 (8.7%), 151.03 (4.5%)
Elemental Analysis: C, 64.40; H, 4.73; N, 9.39; S, 21.49
Boiling Point: 583,97 [K]
Melting Point:
Critical Temp:
Critical Pres:
Critical Vol:
Gibbs Energy:
Log P: 2,27
MR: 45,53 [cm3/mol]
Henry's Law: 2,03
Heat of Form:
tPSA: 12.36
CLogP: 3.204
CMR: 4.6994
LogS: -2.965
pKa: N/A
ChemNMR 1H Estimation ChemNMR 13C Estimation
7.36
128.6
7.36 7.29
127.9 125.7
N 7.36
C
4.85 7.36 138.9
S N 128.6
Benzyl Isothiocyanate C
128.6 47.5 127.9
S
Estimation quality is indicated by color: good, medium, rough Benzyl Isothiocyanate
8 7 6 5 4 3 2 1 0
PPM
OH
Cis-Vaccenic acid
(Z)-octadec-11-enoic acid
Chemical Formula: C18H34O2
Exact Mass: 282,26
Molecular Weight: 282,47
m/z: 282.26 (100.0%), 283.26 (19.5%), 284.26 (1.8%)
Elemental Analysis: C, 76.54; H, 12.13; O, 11.33
Boiling Point: 761,11 [K]
Melting Point: 447,64 [K]
Critical Temp: 816,32 [K]
Critical Pres: 12,71 [Bar]
Critical Vol: 1047,5 [cm3/mol]
Gibbs Energy: -163,01 [kJ/mol]
Log P: 6,29
MR: 87,06 [cm3/mol]
Henry's Law: 3,58
Heat of Form: -647,9 [kJ/mol]
tPSA: 37.3
CLogP: 7.786
CMR: 8.6892
LogS: -4.754
pKa: 4.702
ChemNMR 1H Estimation
0.88
1.31
1.31
5.34
H 2.16 O
O
14.1 31.9 29.9 130.6 130.6 29.9 29.7 29.3 24.7
1.29 1.30 1.26 1.54 178.4
22.7 29.4 27.7 27.7 29.7 29.6 29.0 34.0
OH
H OH11.87
5.34 2.16 1.33 1.26 1.33 2.21 Cis-vaccenic-acid
Cis-vaccenic-acid
Estimation quality is indicated by color: good, medium, rough Estimation quality is indicated by color: good, medium, rough
12 10 8 6 4 2 0
PPM
180 160 140 120 100 80 60 40 20 0
PPM
Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz):
Node Shift Base + Inc. Comment (ppm rel. to TMS) Protocol of the C-13 NMR Prediction: (Lib=S)
OH 11,87 11,00 carboxylic acid
0,00 1 -C
0,87 general corrections
Node Shift Base + Inc. Comment (ppm rel. to TMS)
CH2 2,21 1,37 methylene
0,90 1 alpha -C(=O)O C 178,4 166,0 1-carboxyl
-0,06 1 beta -C 11,0 1 -C-C-C
0,00 general corrections 1,4 general corrections
CH2 2,16 1,37 methylene CH 130,6 123,3 1-ethylene
0,63 1 alpha -C=C 17,3 1 -C-C-C-C
-0,06 1 beta -C -8,9 1 -C-C-C-C
0,22 general corrections
CH2 2,16 1,37 methylene -1,1 general corrections
0,63 1 alpha -C=C CH 130,6 123,3 1-ethylene
-0,06 1 beta -C -8,9 1 -C-C-C-C
0,22 general corrections 17,3 1 -C-C-C-C
CH2 1,54 1,37 methylene -1,1 general corrections
0,23 1 beta -C(=O)O CH2 34,0 -2,3 aliphatic
-0,06 1 beta -C 21,8 1 alpha -C(=O)-O
0,00 general corrections 9,1 1 alpha -C
CH2 1,29 1,37 methylene
0,00 1 beta -C=C 9,4 1 beta -C
-0,06 1 beta -C -2,5 1 gamma -C
-0,02 general corrections 0,3 1 delta -C
CH2 1,29 1,37 methylene -1,8 general corrections
0,00 1 beta -C=C CH2 27,7 -2,3 aliphatic
-0,06 1 beta -C 19,5 1 alpha -C=C
-0,02 general corrections 9,1 1 alpha -C
CH2 1,33 1,37 methylene
-0,06 1 beta -C 9,4 1 beta -C
-0,06 1 beta -C -5,0 2 gamma -C
0,08 general corrections 0,6 2 delta -C
CH2 1,33 1,37 methylene -3,6 general corrections
-0,06 1 beta -C CH2 27,7 -2,3 aliphatic
-0,06 1 beta -C 19,5 1 alpha -C=C
0,08 general corrections 9,1 1 alpha -C
CH2 1,33 1,37 methylene 9,4 1 beta -C
-0,06 1 beta -C
-0,06 1 beta -C -5,0 2 gamma -C
0,08 general corrections 0,6 2 delta -C
CH2 1,26 1,37 methylene -3,6 general corrections
-0,06 1 beta -C CH2 24,7 -2,3 aliphatic
-0,06 1 beta -C 18,2 2 alpha -C
0,01 general corrections 2,0 1 beta -C(=O)-O
CH2 1,30 1,37 methylene 9,4 1 beta -C
-0,06 1 beta -C -2,5 1 gamma -C
-0,06 1 beta -C
0,05 general corrections 0,3 1 delta -C
CH2 1,26 1,37 methylene -0,4 general corrections
-0,06 1 beta -C CH2 29,9 -2,3 aliphatic
-0,06 1 beta -C 18,2 2 alpha -C
0,01 general corrections 6,9 1 beta -C=C
CH2 1,31 1,37 methylene 9,4 1 beta -C
-0,06 1 beta -C -2,5 1 gamma -C
-0,06 1 beta -C
0,06 general corrections 0,6 2 delta -C
CH2 1,31 1,37 methylene -0,4 general corrections
0,00 1 alpha -C CH2 29,9 -2,3 aliphatic
-0,06 1 beta -C 18,2 2 alpha -C
0,00 general corrections 6,9 1 beta -C=C
CH3 0,88 0,86 methyl 9,4 1 beta -C
0,05 1 beta -CC -2,5 1 gamma -C
-0,03 general corrections 0,6 2 delta -C
H 5,34 5,25 1-ethylene
0,45 1 -C gem -0,4 general corrections
-0,28 1 -C trans CH2 29,0 -2,3 aliphatic
-0,08 general corrections 18,2 2 alpha -C
H 5,34 5,25 1-ethylene 18,8 2 beta -C
-0,28 1 -C trans -2,8 1 gamma -C(=O)-O
0,45 1 -C gem -2,5 1 gamma -C
-0,08 general corrections 0,3 1 delta -C
1H NMR Coupling Constant Prediction
-0,7 general corrections
CH2 29,7 -2,3 aliphatic
shift atom index coupling partner. constant and vector 18,2 2 alpha -C
18,8 2 beta -C
11,87 20 -2,1 1 gamma -C=C
2,21 2 -2,5 1 gamma -C
3 7,1 H-CH-CH-H 0,3 1 delta -C
2,16 10 -0,7 general corrections
21 6,2 H-CH-C(sp2)-H
9 7,1 H-CH-CH-H CH2 29,4 -2,3 aliphatic
22 -1,0 H-CH>CH=C>H 18,2 2 alpha -C
2,16 13 18,8 2 beta -C
22 6,2 H-CH-C(sp2)-H -2,1 1 gamma -C=C
14 7,1 H-CH-CH-H -2,5 1 gamma -C
21 -1,0 H-CH>CH=C>H -0,7 general corrections
1,54 3 CH2 29,3 -2,3 aliphatic
2 7,1 H-CH-CH-H
4 7,1 H-CH-CH-H
18,2 2 alpha -C
1,29 9 18,8 2 beta -C
10 7,1 H-CH-CH-H -5,0 2 gamma -C
8 7,1 H-CH-CH-H 0,0 1 delta -C(=O)-O
1,29 14 0,3 1 delta -C
13 7,1 H-CH-CH-H -0,7 general corrections
15 7,1 H-CH-CH-H CH2 29,7 -2,3 aliphatic
1,33 4 18,2 2 alpha -C
3 7,1 H-CH-CH-H
5 7,1 H-CH-CH-H
18,8 2 beta -C
1,33 8 -5,0 2 gamma -C
9 7,1 H-CH-CH-H 0,4 1 delta -C=C
7 7,1 H-CH-CH-H 0,3 1 delta -C
1,33 15 -0,7 general corrections
14 7,1 H-CH-CH-H CH2 29,6 -2,3 aliphatic
16 7,1 H-CH-CH-H 18,2 2 alpha -C
1,26 5 18,8 2 beta -C
4 7,1 H-CH-CH-H
6 7,1 H-CH-CH-H -5,0 2 gamma -C
1,30 7 0,6 2 delta -C
8 7,1 H-CH-CH-H -0,7 general corrections
6 7,1 H-CH-CH-H CH2 31,9 -2,3 aliphatic
1,26 6 18,2 2 alpha -C
5 7,1 H-CH-CH-H 18,8 2 beta -C
7 7,1 H-CH-CH-H -2,5 1 gamma -C
1,31 16
15 7,1 H-CH-CH-H
0,4 1 delta -C=C
17 7,1 H-CH-CH-H -0,7 general corrections
1,31 17 CH2 22,7 -2,3 aliphatic
16 7,1 H-CH-CH-H 18,2 2 alpha -C
18 8,0 H-CH-CH2-H 9,4 1 beta -C
0,88 18 -2,5 1 gamma -C
17 8,0 H-CH2-CH-H 0,3 1 delta -C
5,34 21 -0,4 general corrections
22 10,9 H>C=C<H
10 6,2 H-C(sp2)-CH-H CH3 14,1 -2,3 aliphatic
13 -1,0 H>C=CH>CH-H 9,1 1 alpha -C
5,34 22 9,4 1 beta -C
21 10,9 H>C=C<H -2,5 1 gamma -C
13 6,2 H-C(sp2)-CH-H 0,3 1 delta -C
10 -1,0 H>C=CH>CH-H 0,1 general corrections
Beta-carotene
2,2'-((1E,3E,5E,7E,9E,11E,13E,15E,17E)3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl)bis(1,3,3-
trimethylcyclohex-1-ene)
2,2'-((1E,3E,5E,7E,9E,11E,13E,15E,17E)3,7,12,16-tetramethyloctadeca-
1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl)bis(1,3,3-trimethylcyclohex-1-ene)
28.0
1
ChemNMR H Estimation 21.3 13.6 13.6
40.1
28.0 34.4
135.2 136.6 127.4 136.6 130.4 132.6 137.5 130.1 137.6 137.9
108.8
2,2'-((1E,3E,5E,7E,9E,11E,13E,15E,17E)3,7,12,16- 155.5 136.6 136.6
130.3
137.6 130.1 137.5 132.6 130.4 127.4 128.5
tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-
34.5
diyl)bis(1,3,3-trimethylcyclohex-1-ene) 30.2
13.6 13.6 21.7
30.2
6.51 6.51 6.51 6.23 6.51 6.23 6.51 30.2
2.05 H 2.12 H 2.12 H H H H H
Estimation quality is indicated by color: good, medium, rough
5.43
H
1.35
H H H H H 2.12 H 2.12
1.35 6.51 6.23 6.51 6.23 6.51 6.51
1.35
O-
O
Ethyl-oleate
(Z)-2-ethyloctadec-9-enoate
Chemical Formula: C20H37O2-
Exact Mass: 309,28
Molecular Weight: 309,51
m/z: 309.28 (100.0%), 310.28 (21.6%), 311.29 (2.2%)
Elemental Analysis: C, 77.61; H, 12.05; O, 10.34
Boiling Point: 736,51 [K]
Melting Point: 383,11 [K]
Critical Temp: 791,82 [K]
Critical Pres: 11,2 [Bar]
Critical Vol: 1144,5 [cm3/mol]
Gibbs Energy: 13,76 [kJ/mol]
Log P: 7,18
MR:
Henry's Law: 1,71
Heat of Form: -533,18 [kJ/mol]
tPSA: 40.13
CLogP: 4.624
CMR: 9.5281
LogS: -5.267
pKa: 4.789
ChemNMR 1H Estimation ChemNMR 13
C Estimation
0.94
1.73
25.1
1.29
Ethyl-oleate
1.33
1.26
1.26
0.88
HO O
OH
OH O
Kaempferol
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Chemical Formula: C15H10O6
Exact Mass: 286,05
Molecular Weight: 286,24
m/z: 286.05 (100.0%), 287.05 (16.2%), 288.05 (1.2%), 288.05 (1.2%)
Elemental Analysis: C, 62.94; H, 3.52; O, 33.54
Boiling Point: 1054,75 [K]
Melting Point: 858,9 [K]
Critical Temp: 987,27 [K]
Critical Pres: 63,8 [Bar]
Critical Vol: 690,5 [cm3/mol]
Gibbs Energy: -451,72 [kJ/mol]
Log P: 0,74
MR: 74,7 [cm3/mol]
Henry's Law: 21,32
Heat of Form: -723,38 [kJ/mol]
tPSA: 107.22
CLogP: 2.09989
CMR: 7.2866
LogS: -3.552
pKa: 12.029, 6.882, 12.652, 8.930
ChemNMR 1H Estimation
ChemNMR 13C Estimation
6.65 9.68
OH
115.8
7.48 OH
129.2 157.7
10.18 6.02
HO O 6.65 94.0 122.9
HO O 115.8
158.8 146.9
7.48 166.4 129.2
OH O OH O
16.47
Kaempferol Kaempferol
16 14 12 10 8 6 4 2 0
PPM Protocol of the C-13 NMR Prediction: (Lib=S)
7.07 130.3
2.48 133.3
7.64
61.9 134.1
O O 128.3
81.4 98.5 165.9
3.57;3.51 HO 133.3
O O 7.07
3.60 6.77
HO 71.2 73.9
3.94 O
76.7 18.8
HO OH
3.60 4.29
O 2.48
3.70
4.88
HO OH4.77 OH
3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl2,6-dimethylbenzoate
OH
4.71
3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl2,6-dimethylbenzoate Estimation quality is indicated by color: good, medium, rough
OH
n-hexadecanoic acid
palmitic acid
Chemical Formula: C16H32O2
Exact Mass: 256,24
Molecular Weight: 256,43
m/z: 256.24 (100.0%), 257.24 (17.3%), 258.25 (1.4%)
Elemental Analysis: C, 74.94; H, 12.58; O, 12.48
Boiling Point: 711,19 [K]
Melting Point: 430,18 [K]
Critical Temp: 788,77 [K]
Critical Pres: 14,08 [Bar]
Critical Vol: 955,5 [cm3/mol]
Gibbs Energy: -260,07 [kJ/mol]
Log P: 5,77
MR: 76,49 [cm3/mol]
Henry's Law: 3,22
Heat of Form: -723,84 [kJ/mol]
tPSA: 37.3
CLogP: 7.212
CMR: 7.787
LogS: -4.329
pKa: 4.702
ChemNMR 1H Estimation ChemNMR 13C Estimation
O
O
1.26 1.26 1.26 1.26 1.26 1.26 1.54
22.7 29.3 29.6 29.6 29.6 29.3 24.7
0.88 OH11.87 178.4
1.26 1.26 1.26 1.26 1.30 1.33 2.21
n-hexadecanoic acid 14.1 31.9 29.6 29.6 29.6 29.6 29.0 34.0
OH
n-hexadecanoic acid
Estimation quality is indicated by color: good, medium, rough
Estimation quality is indicated by color: good, medium, rough
12 10 8 6 4 2 0
PPM
HO OH
N O
H
O O
O-ethyl (4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-
yl)oxyl)benzyl)carbamothioate
O-ethyl (4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-
yl)oxy)benzyl)carbamothioate
Chemical Formula: C16H23NO6S
Exact Mass: 357,12
Molecular Weight: 357,42
m/z: 357.12 (100.0%), 358.13 (17.3%), 359.12 (4.5%), 359.13 (1.4%), 359.13 (1.2%)
Elemental Analysis: C, 53.77; H, 6.49; N, 3.92; O, 26.86; S, 8.97
Boiling Point: 1097,46 [K]
Melting Point:
Critical Temp:
Critical Pres:
Critical Vol:
Gibbs Energy:
Log P: 1,39
MR: 91,54 [cm3/mol]
Henry's Law: 0
Heat of Form:
tPSA: 100.41
CLogP: 1.41685
CMR: 9.3284
LogS: -2.55
pKa: 18.998, 13.036, 16.766
ChemNMR 1H Estimation
13
ChemNMR C Estimation
4.51
OH S
OH S
4.88 4.77 7.12 4.40 3.58
HO 3.70
OH
130.1 47.5 67.4
6.89
N O HO OH
3.60 4.20 1.23 70.5 189.8
H 114.2 N O
16.67 73.7 73.4 129.5 14.9
H
3.70 5.80
7.12
74.2 105.9
1.11 O O 6.89 155.4 130.1
18 16 14 12 10 8 6 4 2 0
PPM 200 180 160 140 120 100 80 60 40 20 0
PPM
HO OH
O O
2-(4-(((2S,3R,4R,5R,6S)3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)phenyl)acetonitrile
2-(4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)phenyl)acetonitrile
Chemical Formula: C14H17NO5
Exact Mass: 279,11
Molecular Weight: 279,29
m/z: 279.11 (100.0%), 280.11 (15.1%), 281.12 (1.1%), 281.11 (1.0%)
Elemental Analysis: C, 60.21; H, 6.14; N, 5.02; O, 28.64
Boiling Point: 980,44 [K]
Melting Point: 572,65 [K]
Critical Temp: 902,78 [K]
Critical Pres: 26,35 [Bar]
Critical Vol: 762,5 [cm3/mol]
Gibbs Energy: -305,01 [kJ/mol]
Log P: 0,64
MR: 70,09 [cm3/mol]
Henry's Law: 14,33
Heat of Form: -690,3 [kJ/mol]
tPSA: 102.94
CLogP: -0.0481512
CMR: 7.001
LogS: -1.326
pKa: 18.998, 13.036, 16.767
ChemNMR 1H Estimation ChemNMR 13C Estimation
4.51
OH
OH
22.9 129.4
4.33 7.16 4.77 4.88 HO OH
HO 3.70
OH 122.9 116.9
70.5
6.81 117.8 73.4 73.7
4.20 3.60
N
N 156.7 105.9 74.2
5.80 3.70 129.4
7.16
O O 17.0
O O 1.11
116.9
6.81 2-(4-(((2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-
2-(4-(((2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-
yl)oxy)phenyl)acetonitrile
yl)oxy)phenyl)acetonitrile
Estimation quality is indicated by color: good, medium, rough
Estimation quality is indicated by color: good, medium, rough
O O
Si Si
O O
Si Si
O O O O
Si Si Si
Octadecamethyl-cyclononasiloxane
2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16,18,18-octadecamethyl-1,3,5,7,9,11,13,15,17-nonaoxa-
2,4,6,8,10,12,14,16,18-nonasilacyclooctadecane
Chemical Formula: C18H54O9Si9
Exact Mass: 666,17
Molecular Weight: 667,39
m/z: 666.17 (100.0%), 667.17 (45.7%), 668.17 (30.1%), 667.17 (19.5%), 669.17 (12.2%), 668.17
(9.3%), 668.17 (4.9%), 670.16 (4.0%), 668.17 (4.0%), 669.17 (3.3%), 669.17 (2.6%), 668.17 (1.8%),
668.18 (1.8%), 670.17 (1.7%), 669.17 (1.3%), 670.17 (1.3%)
Elemental Analysis: C, 32.39; H, 8.16; O, 21.58; Si, 37.87
Boiling Point: 994,07 [K]
Melting Point:
Critical Temp:
Critical Pres:
Critical Vol:
Gibbs Energy:
Log P:
MR:
Henry's Law: 0
Heat of Form:
tPSA: 83.07
CLogP: -99.99
CMR: 16.5762
LogS: -8.582
pKa: N/A
13
ChemNMR C Estimation
5.3 5.3
O O
5.3 Si Si 5.3
0.14 0.14
5.3 5.3
O O O
5.3 Si Si 5.3
0.14 Si Si 0.14
O O O O
0.14 0.14
Si Si Si
O O
5.3 5.3 5.3 5.3 5.3 5.3
octadecamethyl-cyclononasiloxane
0.14 Si Si 0.14
0.14 0.14 Estimation quality is indicated by color: good, medium, rough
O O
0.14 Si Si 0.14
O O O O
Si Si Si
OH
octadecanoic acid
stearic acid
Chemical Formula: C18H36O2
Exact Mass: 284,27
Molecular Weight: 284,48
m/z: 284.27 (100.0%), 285.27 (19.5%), 286.28 (1.8%)
Elemental Analysis: C, 76.00; H, 12.76; O, 11.25
Boiling Point: 756,95 [K]
Melting Point: 452,72 [K]
Critical Temp: 809,65 [K]
Critical Pres: 12,25 [Bar]
Critical Vol: 1067,5 [cm3/mol]
Gibbs Energy: -243,23 [kJ/mol]
Log P: 6,61
MR: 85,69 [cm3/mol]
Henry's Law: 2,98
Heat of Form: -765,12 [kJ/mol]
tPSA: 37.3
CLogP: 8.27
CMR: 8.7146
LogS: -5.006
pKa: 4.702
ChemNMR 1H Estimation ChemNMR 13C Estimation
O
O
1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.54
22.7 29.3 29.6 29.6 29.6 29.6 29.3 24.7
0.88 OH11.87 178.4
1.26 1.26 1.26 1.26 1.26 1.30 1.33 2.21
octadecanoic acid 14.1 31.9 29.6 29.6 29.6 29.6 29.6 29.0 34.0
OH
octadecanoic acid
Estimation quality is indicated by color: good, medium, rough
Estimation quality is indicated by color: good, medium, rough
12 10 8 6 4 2 0
PPM
OH 11,87 11,00 carboxylic acid Protocol of the C-13 NMR Prediction: (Lib=S)
0,00 1 -C
0,87 general corrections
CH2 2,21 1,37 methylene Node Shift Base + Inc. Comment (ppm rel. to TMS)
0,90 1 alpha -C(=O)O
-0,06 1 beta -C C 178,4 166,0 1-carboxyl
0,00 general corrections 11,0 1 -C-C-C
CH2 1,54 1,37 methylene 1,4 general corrections
0,23 1 beta -C(=O)O CH2 34,0 -2,3 aliphatic
-0,06 1 beta -C
0,00 general corrections 21,8 1 alpha -C(=O)-O
CH2 1,33 1,37 methylene 9,1 1 alpha -C
-0,06 1 beta -C 9,4 1 beta -C
-0,06 1 beta -C -2,5 1 gamma -C
0,08 general corrections 0,3 1 delta -C
CH2 1,26 1,37 methylene -1,8 general corrections
-0,06 1 beta -C CH2 24,7 -2,3 aliphatic
-0,06 1 beta -C 18,2 2 alpha -C
0,01 general corrections 2,0 1 beta -C(=O)-O
CH2 1,30 1,37 methylene 9,4 1 beta -C
-0,06 1 beta -C
-0,06 1 beta -C -2,5 1 gamma -C
0,05 general corrections 0,3 1 delta -C
CH2 1,26 1,37 methylene -0,4 general corrections
-0,06 1 beta -C CH2 29,0 -2,3 aliphatic
-0,06 1 beta -C 18,2 2 alpha -C
0,01 general corrections 18,8 2 beta -C
CH2 1,26 1,37 methylene -2,8 1 gamma -C(=O)-O
-0,06 1 beta -C -2,5 1 gamma -C
-0,06 1 beta -C 0,3 1 delta -C
0,01 general corrections -0,7 general corrections
CH2 1,26 1,37 methylene
-0,06 1 beta -C CH2 29,3 -2,3 aliphatic
-0,06 1 beta -C 18,2 2 alpha -C
0,01 general corrections 18,8 2 beta -C
CH2 1,26 1,37 methylene -5,0 2 gamma -C
-0,06 1 beta -C 0,0 1 delta -C(=O)-O
-0,06 1 beta -C 0,3 1 delta -C
0,01 general corrections -0,7 general corrections
CH2 1,26 1,37 methylene CH2 29,6 -2,3 aliphatic
-0,06 1 beta -C 18,2 2 alpha -C
-0,06 1 beta -C 18,8 2 beta -C
0,01 general corrections
CH2 1,26 1,37 methylene -5,0 2 gamma -C
-0,06 1 beta -C 0,6 2 delta -C
-0,06 1 beta -C -0,7 general corrections
0,01 general corrections CH2 29,6 -2,3 aliphatic
CH2 1,26 1,37 methylene 18,2 2 alpha -C
-0,06 1 beta -C 18,8 2 beta -C
-0,06 1 beta -C -5,0 2 gamma -C
0,01 general corrections 0,6 2 delta -C
CH2 1,26 1,37 methylene -0,7 general corrections
-0,06 1 beta -C CH2 29,6 -2,3 aliphatic
-0,06 1 beta -C
0,01 general corrections 18,2 2 alpha -C
CH2 1,26 1,37 methylene 18,8 2 beta -C
-0,06 1 beta -C -5,0 2 gamma -C
-0,06 1 beta -C 0,6 2 delta -C
0,01 general corrections -0,7 general corrections
CH2 1,26 1,37 methylene CH2 29,6 -2,3 aliphatic
-0,06 1 beta -C 18,2 2 alpha -C
-0,06 1 beta -C 18,8 2 beta -C
0,01 general corrections -5,0 2 gamma -C
CH2 1,26 1,37 methylene
0,6 2 delta -C
0,00 1 alpha -C
-0,06 1 beta -C -0,7 general corrections
-0,05 general corrections CH2 29,6 -2,3 aliphatic
CH3 0,88 0,86 methyl 18,2 2 alpha -C
0,05 1 beta -CC 18,8 2 beta -C
-0,03 general corrections -5,0 2 gamma -C
0,6 2 delta -C
1H NMR Coupling Constant Prediction -0,7 general corrections
CH2 29,6 -2,3 aliphatic
shift atom index coupling partner. constant and vector 18,2 2 alpha -C
18,8 2 beta -C
11,87 20
2,21 2 -5,0 2 gamma -C
3 7,1 H-CH-CH-H 0,6 2 delta -C
1,54 3 -0,7 general corrections
2 7,1 H-CH-CH-H CH2 29,6 -2,3 aliphatic
4 7,1 H-CH-CH-H 18,2 2 alpha -C
1,33 4 18,8 2 beta -C
3 7,1 H-CH-CH-H -5,0 2 gamma -C
5 7,1 H-CH-CH-H 0,6 2 delta -C
1,26 5 -0,7 general corrections
4 7,1 H-CH-CH-H CH2 29,6 -2,3 aliphatic
6 7,1 H-CH-CH-H
1,30 6 18,2 2 alpha -C
5 7,1 H-CH-CH-H 18,8 2 beta -C
7 7,1 H-CH-CH-H -5,0 2 gamma -C
1,26 7 0,6 2 delta -C
6 7,1 H-CH-CH-H -0,7 general corrections
8 7,1 H-CH-CH-H CH2 29,6 -2,3 aliphatic
1,26 8 18,2 2 alpha -C
7 7,1 H-CH-CH-H 18,8 2 beta -C
9 7,1 H-CH-CH-H -5,0 2 gamma -C
1,26 9 0,6 2 delta -C
8 7,1 H-CH-CH-H
10 7,1 H-CH-CH-H -0,7 general corrections
1,26 10 CH2 29,3 -2,3 aliphatic
9 7,1 H-CH-CH-H 18,2 2 alpha -C
11 7,1 H-CH-CH-H 18,8 2 beta -C
1,26 11 -5,0 2 gamma -C
10 7,1 H-CH-CH-H 0,3 1 delta -C
12 7,1 H-CH-CH-H -0,7 general corrections
1,26 12 CH2 31,9 -2,3 aliphatic
11 7,1 H-CH-CH-H 18,2 2 alpha -C
13 7,1 H-CH-CH-H 18,8 2 beta -C
1,26 13
12 7,1 H-CH-CH-H -2,5 1 gamma -C
14 7,1 H-CH-CH-H 0,3 1 delta -C
1,26 14 -0,6 general corrections
13 7,1 H-CH-CH-H CH2 22,7 -2,3 aliphatic
15 7,1 H-CH-CH-H 18,2 2 alpha -C
1,26 15 9,4 1 beta -C
14 7,1 H-CH-CH-H -2,5 1 gamma -C
16 7,1 H-CH-CH-H 0,3 1 delta -C
1,26 16 -0,4 general corrections
15 7,1 H-CH-CH-H CH3 14,1 -2,3 aliphatic
17 7,1 H-CH-CH-H
1,26 17 9,1 1 alpha -C
16 7,1 H-CH-CH-H 9,4 1 beta -C
18 8,0 H-CH-CH2-H -2,5 1 gamma -C
0,88 18 0,3 1 delta -C
17 8,0 H-CH2-CH-H 0,1 general corrections
Phytol
HO
Phytol
(E)-3,7,11,15-tetramethylhexadec-2-en-1-ol
Chemical Formula: C20H40O
Exact Mass: 296,31
Molecular Weight: 296,54
m/z: 296.31 (100.0%), 297.31 (21.6%), 298.31 (2.2%)
Elemental Analysis: C, 81.01; H, 13.60; O, 5.40
Boiling Point: 752,1 [K]
Melting Point: 311,44 [K]
Critical Temp: 777,23 [K]
Critical Pres: 11,37 [Bar]
Critical Vol: 1137,5 [cm3/mol]
Gibbs Energy: 45,05 [kJ/mol]
Log P: 6,96
MR: 97,17 [cm3/mol]
Henry's Law: 599,77
Heat of Form: -516,77 [kJ/mol]
tPSA: 20.23
CLogP: 8.483
CMR: 9.5811
LogS: -5.139
pKa: 14.594
ChemNMR 1H Estimation ChemNMR 13
C Estimation
4.18 1.31 1.40 1.25 1.40 1.25 1.62 58.9 139.2 24.9 33.3 24.6 33.2 24.3 28.1
5.05
HO 0.91
1.94 1.19 1.19 1.19 1.19 1.19 HO 23.2
Phytol 123.9 39.6 37.8 37.7 37.7 37.7 39.9
Phytol
H
5.39
6 5 4 3 2 1 0
140 120 100 80 60 40 20 0
PPM PPM
Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz): Protocol of the C-13 NMR Prediction: (Lib=S)
Node Shift Base + Inc. Comment (ppm rel. to TMS) Node Shift Base + Inc. Comment (ppm rel. to TMS)
Squalene
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
Chemical Formula: C30H50
Exact Mass: 410,39
Molecular Weight: 410,73
m/z: 410.39 (100.0%), 411.39 (32.4%), 412.40 (2.7%), 412.40 (2.4%)
Elemental Analysis: C, 87.73; H, 12.27
Boiling Point: 910,24 [K]
Melting Point: 313,12 [K]
Critical Temp: 890,11 [K]
Critical Pres: 7,09 [Bar]
Critical Vol: 1601,5 [cm3/mol]
Gibbs Energy: 631,74 [kJ/mol]
Log P: 9,65
MR: 146,26 [cm3/mol]
Henry's Law: -4,15
Heat of Form: -17,95 [kJ/mol]
tPSA: 0
CLogP: 12.88
CMR: 13.939
LogS: -7.079
pKa: N/A
ChemNMR 1H Estimation
1.70 1.82
5.20 5.20 1.79 1.79 13
H H ChemNMR C Estimation
5.20
H 2.00 2.00 2.00 2.00 2.00
24.6 123.5 39.7 124.3 39.7 124.3 28.4 135.7 26.7
6 5 4 3 2 1 0
PPM Protocol of the C-13 NMR Prediction: (Lib=S)
OH
oleic acid
Chemical Formula: C18H34O2
Exact Mass: 282,26
Molecular Weight: 282,47
m/z: 282.26 (100.0%), 283.26 (19.5%), 284.26 (1.8%)
Elemental Analysis: C, 76.54; H, 12.13; O, 11.33
Boiling Point: 761,11 [K]
Melting Point: 447,64 [K]
Critical Temp: 816,32 [K]
Critical Pres: 12,71 [Bar]
Critical Vol: 1047,5 [cm3/mol]
Gibbs Energy: -163,01 [kJ/mol]
Log P: 6,29
MR: 87,06 [cm3/mol]
Henry's Law: 3,58
Heat of Form: -647,9 [kJ/mol]
tPSA: 37.3
CLogP: 7.786
CMR: 8.6892
LogS: -4.754
pKa: 4.699
ChemNMR 1H Estimation
0.88
1.26
1.26
1.26
1.30
O
5.34
H 2.16
14.1 31.9 29.7 29.9 130.6 130.6 29.9 29.4 24.7
O 178.4
1.29 1.26 1.54 22.7 29.3 29.7 27.7 27.7 29.7 29.0 34.0
oleic acid
Estimation quality is indicated by color: good, medium, rough
Estimation quality is indicated by color: good, medium, rough
12 10 8 6 4 2 0
PPM 180 160 140 120 100 80 60 40 20 0
PPM
OH 11,87 11,00 carboxylic acid Node Shift Base + Inc. Comment (ppm rel. to TMS)
0,00 1 -C
0,87 general corrections C 178,4 166,0 1-carboxyl
CH2 2,21 1,37 methylene 11,0 1 -C-C-C
0,90 1 alpha -C(=O)O
-0,06 1 beta -C 1,4 general corrections
0,00 general corrections CH 130,6 123,3 1-ethylene
CH2 2,16 1,37 methylene 17,3 1 -C-C-C-C
0,63 1 alpha -C=C -8,9 1 -C-C-C-C
-0,06 1 beta -C -1,1 general corrections
0,22 general corrections CH 130,6 123,3 1-ethylene
CH2 2,16 1,37 methylene -8,9 1 -C-C-C-C
0,63 1 alpha -C=C
-0,06 1 beta -C 17,3 1 -C-C-C-C
0,22 general corrections -1,1 general corrections
CH2 1,54 1,37 methylene CH2 34,0 -2,3 aliphatic
0,23 1 beta -C(=O)O 21,8 1 alpha -C(=O)-O
-0,06 1 beta -C 9,1 1 alpha -C
0,00 general corrections 9,4 1 beta -C
CH2 1,29 1,37 methylene -2,5 1 gamma -C
0,00 1 beta -C=C
-0,06 1 beta -C
0,3 1 delta -C
-0,02 general corrections -1,8 general corrections
CH2 1,29 1,37 methylene CH2 27,7 -2,3 aliphatic
0,00 1 beta -C=C 19,5 1 alpha -C=C
-0,06 1 beta -C 9,1 1 alpha -C
-0,02 general corrections 9,4 1 beta -C
CH2 1,33 1,37 methylene -5,0 2 gamma -C
-0,06 1 beta -C 0,6 2 delta -C
-0,06 1 beta -C
0,08 general corrections -3,6 general corrections
CH2 1,33 1,37 methylene CH2 27,7 -2,3 aliphatic
-0,06 1 beta -C 19,5 1 alpha -C=C
-0,06 1 beta -C 9,1 1 alpha -C
0,08 general corrections 9,4 1 beta -C
CH2 1,33 1,37 methylene -5,0 2 gamma -C
-0,06 1 beta -C 0,6 2 delta -C
-0,06 1 beta -C
0,08 general corrections
-3,6 general corrections
CH2 1,26 1,37 methylene CH2 24,7 -2,3 aliphatic
-0,06 1 beta -C 18,2 2 alpha -C
-0,06 1 beta -C 2,0 1 beta -C(=O)-O
0,01 general corrections 9,4 1 beta -C
CH2 1,30 1,37 methylene -2,5 1 gamma -C
-0,06 1 beta -C 0,3 1 delta -C
-0,06 1 beta -C -0,4 general corrections
0,05 general corrections
CH2 1,26 1,37 methylene CH2 29,9 -2,3 aliphatic
-0,06 1 beta -C 18,2 2 alpha -C
-0,06 1 beta -C 6,9 1 beta -C=C
0,01 general corrections 9,4 1 beta -C
CH2 1,26 1,37 methylene -2,5 1 gamma -C
-0,06 1 beta -C 0,6 2 delta -C
-0,06 1 beta -C -0,4 general corrections
0,01 general corrections
CH2 1,26 1,37 methylene
CH2 29,9 -2,3 aliphatic
0,00 1 alpha -C 18,2 2 alpha -C
-0,06 1 beta -C 6,9 1 beta -C=C
-0,05 general corrections 9,4 1 beta -C
CH3 0,88 0,86 methyl -2,5 1 gamma -C
0,05 1 beta -CC 0,6 2 delta -C
-0,03 general corrections -0,4 general corrections
H 5,34 5,25 1-ethylene CH2 29,0 -2,3 aliphatic
0,45 1 -C gem
-0,28 1 -C trans 18,2 2 alpha -C
-0,08 general corrections 18,8 2 beta -C
H 5,34 5,25 1-ethylene -2,8 1 gamma -C(=O)-O
-0,28 1 -C trans -2,5 1 gamma -C
0,45 1 -C gem 0,3 1 delta -C
-0,08 general corrections -0,7 general corrections
CH2 29,7 -2,3 aliphatic
1H NMR Coupling Constant Prediction
18,2 2 alpha -C
shift atom index coupling partner. constant and vector 18,8 2 beta -C
-2,1 1 gamma -C=C
11,87 20 -2,5 1 gamma -C
2,21 2 0,3 1 delta -C
3 7,1 H-CH-CH-H -0,7 general corrections
2,16 8 CH2 29,7 -2,3 aliphatic
21 6,2 H-CH-C(sp2)-H 18,2 2 alpha -C
7 7,1 H-CH-CH-H
22 -1,0 H-CH>CH=C>H 18,8 2 beta -C
2,16 11 -2,1 1 gamma -C=C
22 6,2 H-CH-C(sp2)-H -2,5 1 gamma -C
12 7,1 H-CH-CH-H 0,3 1 delta -C
21 -1,0 H-CH>CH=C>H -0,7 general corrections
1,54 3 CH2 29,4 -2,3 aliphatic
2 7,1 H-CH-CH-H 18,2 2 alpha -C
4 7,1 H-CH-CH-H
1,29 7 18,8 2 beta -C
8 7,1 H-CH-CH-H -5,0 2 gamma -C
6 7,1 H-CH-CH-H 0,4 1 delta -C=C
1,29 12 0,0 1 delta -C(=O)-O
11 7,1 H-CH-CH-H -0,7 general corrections
13 7,1 H-CH-CH-H CH2 29,7 -2,3 aliphatic
1,33 4 18,2 2 alpha -C
3 7,1 H-CH-CH-H
5 7,1 H-CH-CH-H
18,8 2 beta -C
1,33 6 -5,0 2 gamma -C
7 7,1 H-CH-CH-H 0,4 1 delta -C=C
5 7,1 H-CH-CH-H 0,3 1 delta -C
1,33 13 -0,7 general corrections
12 7,1 H-CH-CH-H CH2 29,3 -2,3 aliphatic
14 7,1 H-CH-CH-H 18,2 2 alpha -C
1,26 5 18,8 2 beta -C
4 7,1 H-CH-CH-H
6 7,1 H-CH-CH-H -5,0 2 gamma -C
1,30 14 0,3 1 delta -C
13 7,1 H-CH-CH-H -0,7 general corrections
15 7,1 H-CH-CH-H CH2 31,9 -2,3 aliphatic
1,26 15 18,2 2 alpha -C
14 7,1 H-CH-CH-H 18,8 2 beta -C
16 7,1 H-CH-CH-H -2,5 1 gamma -C
1,26 16
15 7,1 H-CH-CH-H
0,3 1 delta -C
17 7,1 H-CH-CH-H -0,6 general corrections
1,26 17 CH2 22,7 -2,3 aliphatic
16 7,1 H-CH-CH-H 18,2 2 alpha -C
18 8,0 H-CH-CH2-H 9,4 1 beta -C
0,88 18 -2,5 1 gamma -C
17 8,0 H-CH2-CH-H 0,3 1 delta -C
5,34 21 -0,4 general corrections
22 10,9 H>C=C<H
8 6,2 H-C(sp2)-CH-H CH3 14,1 -2,3 aliphatic
11 -1,0 H>C=CH>CH-H 9,1 1 alpha -C
5,34 22 9,4 1 beta -C
21 10,9 H>C=C<H -2,5 1 gamma -C
11 6,2 H-C(sp2)-CH-H 0,3 1 delta -C
8 -1,0 H>C=CH>CH-H 0,1 general corrections
Quercetin
OH
HO O
OH
OH
OH O
quercetin
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
Chemical Formula: C15H10O7
Exact Mass: 302,04
Molecular Weight: 302,24
m/z: 302.04 (100.0%), 303.05 (16.2%), 304.05 (1.4%), 304.05 (1.2%)
Elemental Analysis: C, 59.61; H, 3.34; O, 37.05
Boiling Point: 1135,37 [K]
Melting Point: 970,62 [K]
Critical Temp: 1021,68 [K]
Critical Pres: 82,2 [Bar]
Critical Vol: 706,5 [cm3/mol]
Gibbs Energy: -606,34 [kJ/mol]
Log P: 0,35
MR: 76,51 [cm3/mol]
Henry's Law: 25,3
Heat of Form: -900,69 [kJ/mol]
tPSA: 127.45
CLogP: 1.50375
CMR: 7.4397
LogS: -3.151
pKa: 10.882, 6.871, 12.535, 7.747, 15.260
ChemNMR 1H Estimation
ChemNMR 1H Estimation
6.82 9.48
OH
7.04
6.82 9.48
OH
10.18 6.02 7.04
HO O
6.52
OH9.48 10.18 6.02
HO O
6.52
OH9.48
5.94
OH10.68
5.94
OH10.68
OH O
16.47
quercetin
OH O
16.47
quercetin
Estimation quality is indicated by color: good, medium, rough
Estimation quality is indicated by color: good, medium, rough
16 14 12 10 8 6 4 2 0
PPM
16 14 12 10 8 6 4 2 0
PPM
4.62 O
OH O
4.4 2.09;1.85 OH
HO 38.0
HO
3.54 OH12.84 177.2
71.0 77.7 OH
3.54
2.09;1.85 77.1
3.54 38.0
5.91
HO 71.0
HO
OH
4.4 OH
(3R,5R)-1,3,4,5-Tetrahydroxycyclohexane-1-carboxylic acid (3R,5R)-1,3,4,5-Tetrahydroxycyclohexane-1-carboxylic acid
Estimation quality is indicated by color: good, medium, rough Estimation quality is indicated by color: good, medium, rough
OH
Tetradecanoic acid
tetradecanoic acid
Chemical Formula: C14H28O2
Exact Mass: 228,21
Molecular Weight: 228,38
m/z: 228.21 (100.0%), 229.21 (15.1%), 230.22 (1.1%)
Elemental Analysis: C, 73.63; H, 12.36; O, 14.01
Boiling Point: 665,43 [K]
Melting Point: 407,64 [K]
Critical Temp: 769,8 [K]
Critical Pres: 16,35 [Bar]
Critical Vol: 843,5 [cm3/mol]
Gibbs Energy: -276,91 [kJ/mol]
Log P: 4,94
MR: 67,3 [cm3/mol]
Henry's Law: 3,46
Heat of Form: -682,56 [kJ/mol]
tPSA: 37.3
CLogP: 6.154
CMR: 6.8594
LogS: -3.651
pKa: 4.702
ChemNMR 13C Estimation
ChemNMR 1H Estimation
O
O
22.7 29.3 29.6 29.6 29.3 24.7
1.26 1.26 1.26 1.26 1.26 1.54 178.4
14.1 OH
31.9 29.6 29.6 29.6 29.0 34.0
0.88 OH11.87 Tetradecanoic acid
1.26 1.26 1.26 1.30 1.33 2.21
Tetradecanoic acid
12 10 8 6 4 2 0
PPM
180 160 140 120 100 80 60 40 20 0
PPM
Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz):