Nama : Jo-Anne St.

Claire

NIM : J0412221183

Kelas : A1

1. Anthocyanidins
ChemNMR H-1 Estimation

5.0
HO
6.2 2.35

6.7
6.2 O+

OH 5.0

HO
5.0 6.7
H OH
6.9 15.0 2.35

Estimation Quality: blue = good, magenta = medium, red = rough

16 14 12 10 8 6 4 2 0
PPM

Protocol of the H-1 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH 6.2 7.26 1-benzene

-0.53 1 -O
-0.53 1 -O
-0.05 1 -C=C
? 1 unknown substituent(s)
-> 1 increment(s) not found
CH 6.2 7.26 1-benzene
-0.53 1 -O
-0.44 1 -O
-0.05 1 -C=C
? 1 unknown substituent(s)
-> 1 increment(s) not found
OH 5.0 5.00 aromatic C-OH
OH 5.0 5.00 aromatic C-OH
OH 15.0 15.00 enol
CH 6.7 7.26 1-benzene
? 1 unknown substituent(s)
-0.20 1 -C
-0.17 1 -O
-0.19 1 -C
-> 1 increment(s) not found
CH 6.7 7.26 1-benzene
? 1 unknown substituent(s)
-0.19 1 -C
-0.17 1 -O
-0.20 1 -C
-> 1 increment(s) not found
CH3 2.35 0.86 methyl
1.49 1 alpha -1:C*C*C*C*C*C*1
OH 5.0 5.00 aromatic C-OH
CH3 2.35 0.86 methyl
1.49 1 alpha -1:C*C*C*C*C*C*1
H 6.9 5.25 1-ethylene
1.65 1 -1:C*C(R)*C*C*C*C*1 gem
? 2 unknown substituent(s)
-> 2 increment(s) not found
ChemNMR C-13 Estimation

HO
108 11.3
158
128
103 O+ 125
156 129 ? 121 159
115 OH

HO 140 125
101 128
OH
11.3

Estimation Quality: blue = good, magenta = medium, red = rough

160 140 120 100 80 60 40 20 0

PPM

Protocol of the C-13 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

C 158 128.5 1-benzene

28.8 1 -O
1.4 1 -O
-0.8 1 -C=C
? 1 unknown substituent(s)
-> 1 increment(s) not found
CH 103 128.5 1-benzene
-12.8 1 -O
-12.8 1 -O
-0.1 1 -C=C
? 1 unknown substituent(s)
-> 1 increment(s) not found
C 156 128.5 1-benzene
1.4 1 -O
28.8 1 -O
-2.3 1 -C=C
? 1 unknown substituent(s)
-> 1 increment(s) not found
C 115 128.5 1-benzene
-7.4 1 -O
-12.8 1 -O
6.4 1 -C=C
? 1 unknown substituent(s)
-> 1 increment(s) not found
C 129 128.5 1-benzene
1.4 1 -O
1.4 1 -O
-2.3 1 -C=C
? 1 unknown substituent(s)
-> 1 increment(s) not found
CH 108 128.5 1-benzene
-12.8 1 -O
-7.4 1 -O
-0.1 1 -C=C
? 1 unknown substituent(s)
-> 1 increment(s) not found
CH 101 123.3 1-ethylene
12.5 1 -1:C*C*C*C*C*C*1
-35.3 1 -O
? 1 unknown substituent(s)
-> 1 increment(s) not found
C 140 123.3 1-ethylene
-11.0 1 -1:C*C*C*C*C*C*1
27.7 1 -O
? 1 unknown substituent(s)
-> 1 increment(s) not found
C ? n.a. no substructure found
C 121 128.5 1-benzene
? 1 unknown substituent(s)
-0.1 1 -C
-7.4 1 -O
-0.1 1 -C
-> 1 increment(s) not found
CH 128 128.5 1-benzene
? 1 unknown substituent(s)
0.7 1 -C
1.4 1 -O
-3.0 1 -C
-> 1 increment(s) not found
C 125 128.5 1-benzene
? 1 unknown substituent(s)
9.2 1 -C
-12.8 1 -O
-0.1 1 -C
-> 1 increment(s) not found
C 159 128.5 1-benzene
? 1 unknown substituent(s)
0.7 1 -C
28.8 1 -O
0.7 1 -C
-> 1 increment(s) not found
C 125 128.5 1-benzene
? 1 unknown substituent(s)
-0.1 1 -C
-12.8 1 -O
9.2 1 -C
-> 1 increment(s) not found
CH 128 128.5 1-benzene
? 1 unknown substituent(s)
-3.0 1 -C
1.4 1 -O
0.7 1 -C
-> 1 increment(s) not found
CH3 11.3 -2.3 aliphatic
24.3 1 alpha -1:C*C*C*C*C*C*1
-6.2 1 gamma -O
0.6 2 delta -C
-1.1 steric corrections
-4.0 gamma corrections
CH3 11.3 -2.3 aliphatic
24.3 1 alpha -1:C*C*C*C*C*C*1
-6.2 1 gamma -O
0.6 2 delta -C
-1.1 steric corrections
-4.0 gamma corrections
Bond Lenghts

Bond Angles
2. Amphetamine
ChemNMR H-1 Estimation

7.21

7.08 7.121.10
3.18
H
7.21

7.12 2.77 NH2

2.0

Estimation Quality: blue = good, magenta = medium, red = rough

8 7 6 5 4 3 2 1 0
PPM

Protocol of the H-1 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH 7.21 7.26 1-benzene

-0.05 1 -CC
CH 7.08 7.26 1-benzene
-0.18 1 -CC
CH 7.21 7.26 1-benzene
-0.05 1 -CC
CH 7.12 7.26 1-benzene
-0.14 1 -CC
CH 7.12 7.26 1-benzene
-0.14 1 -CC
CH2 2.77 1.37 methylene
1.22 1 alpha -1:C*C*C*C*C*C*1
0.22 1 beta -N
-0.04 1 beta -C
CH3 1.10 0.86 methyl
0.14 1 beta -N
0.10 1 beta -C-R
H 3.18 1.50 methine
0.17 1 alpha -C
1.13 1 alpha -N
0.38 1 beta -1:C*C*C*C*C*C*1
NH2 2.0 2.00 amine
ChemNMR C-13 Estimation

128.6

125.8 23.8
128.3

H
138.8
128.6 49.8

128.3 46.8 NH2

Estimation Quality: blue = good, magenta = medium, red = rough

140 120 100 80 60 40 20 0

PPM

Protocol of the C-13 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH 128.6 128.5 1-benzene

0.1 1 -CCC
CH 125.8 128.5 1-benzene
-2.7 1 -CCC
CH 128.6 128.5 1-benzene
0.1 1 -CCC
CH 128.3 128.5 1-benzene
-0.2 1 -CCC
C 138.8 128.5 1-benzene
10.3 1 -CCC
CH 128.3 128.5 1-benzene
-0.2 1 -CCC
CH2 46.8 -2.3 aliphatic
24.3 1 alpha -1:C*C*C*C*C*C*1
9.1 1 alpha -C
9.4 1 beta -C
11.3 1 beta -N
-5.0 steric corrections
CH 49.8 -2.3 aliphatic
18.2 2 alpha -C
28.3 1 alpha -N
9.3 1 beta -1:C*C*C*C*C*C*1
-3.7 steric corrections
CH3 23.8 -2.3 aliphatic
9.1 1 alpha -C
9.4 1 beta -C
11.3 1 beta -N
-2.6 1 gamma -1:C*C*C*C*C*C*1
-1.1 steric corrections
Bond Lengths

Bond Angles
3. Propanoic acid
ChemNMR H-1 Estimation

2.27
O
1.09

OH
11.0

Estimation Quality: blue = good, magenta = medium, red = rough

12 10 8 6 4 2 0
PPM

Protocol of the H-1 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH3 1.09 0.86 methyl

0.23 1 beta -C(=O)O
CH2 2.27 1.37 methylene
0.00 1 alpha -C
0.90 1 alpha -C(=O)O
OH 11.0 11.00 carboxylic acid
ChemNMR C-13 Estimation

28.6
O
8.8 177.0

OH

Estimation Quality: blue = good, magenta = medium, red = rough

180 160 140 120 100 80 60 40 20 0

PPM

Protocol of the C-13 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH3 8.8 -2.3 aliphatic

9.1 1 alpha -C
2.0 1 beta -C(=O)-O
CH2 28.6 -2.3 aliphatic
21.8 1 alpha -C(=O)-O
9.1 1 alpha -C
C 177.0 166.0 1-carboxyl
11.0 1 -C-C
Bond Lengths

Bond Angles
4. Benzotriazole
ChemNMR H-1 Estimation

7.98
H?
7.45 N
N
7.45 N
7.98

Estimation Quality: blue = good, magenta = medium, red = rough

8 7 6 5 4 3 2 1 0
PPM

Protocol of the H-1 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH 7.45 7.45 benztriazole

CH 7.45 7.45 benztriazole
CH 7.98 7.98 benztriazole
CH 7.98 7.98 benztriazole
NH ? n.a. benztriazole
ChemNMR C-13 Estimation

128.5
130.4 H
N
128.5

N
128.5
130.4 N
128.5

Estimation Quality: blue = good, magenta = medium, red = rough

140 120 100 80 60 40 20 0

PPM

Protocol of the C-13 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH 128.5 128.5 benzene

CH 128.5 128.5 benzene
CH 128.5 128.5 benzene
C 130.4 130.4 1,2,3-triazole
C 130.4 130.4 1,2,3-triazole
CH 128.5 128.5 benzene
Bond Lengths

Bond Angles
5. 1-feniletilamin
Bond Lengths

Bond Angles
6. m-tolylamine
Bond Lengths

Bond Angles
7. 4-chloro-2-cyclopentylphenol
ChemNMR H-1 Estimation

6.59
5.0
OH
6.92

1.80

Cl
2.79 1.51
6.97

1.80
1.51

Estimation Quality: blue = good, magenta = medium, red = rough

7 6 5 4 3 2 1 0
PPM

Protocol of the H-1 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH 6.92 7.26 1-benzene

0.01 1 -Cl
-0.18 1 -C(C)C
-0.17 1 -O
CH 6.97 7.26 1-benzene
0.01 1 -Cl
-0.13 1 -C(C)C
-0.17 1 -O
CH 6.59 7.26 1-benzene
-0.06 1 -Cl
-0.08 1 -C(C)C
-0.53 1 -O
OH 5.0 5.00 aromatic C-OH
CH 2.79 1.51 cyclopentane
1.28 1 alpha -1:C*C*C*C*C*C*1 from methine
CH2 1.80 1.51 cyclopentane
0.29 1 beta -1:C*C*C*C*C*C*1 from methylene
CH2 1.51 1.51 cyclopentane
CH2 1.51 1.51 cyclopentane
CH2 1.80 1.51 cyclopentane
0.29 1 beta -1:C*C*C*C*C*C*1 from methylene
ChemNMR C-13 Estimation

116.7
OH
127.4
153.9
126.0 134.9 32.7

Cl
28.2 23.0
128.8

32.7
23.0

Estimation Quality: blue = good, magenta = medium, red = rough

160 140 120 100 80 60 40 20 0

PPM

Protocol of the C-13 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH 127.4 128.5 1-benzene

0.4 1 -Cl
-2.9 1 -1:CCCCC-1
1.4 1 -O
C 126.0 128.5 1-benzene
5.3 1 -Cl
-0.4 1 -1:CCCCC-1
-7.4 1 -O
CH 128.8 128.5 1-benzene
0.4 1 -Cl
-1.5 1 -1:CCCCC-1
1.4 1 -O
C 134.9 128.5 1-benzene
1.4 1 -Cl
17.8 1 -1:CCCCC-1
-12.8 1 -O
C 153.9 128.5 1-benzene
-1.9 1 -Cl
-1.5 1 -1:CCCCC-1
28.8 1 -O
CH 116.7 128.5 1-benzene
1.4 1 -Cl
-0.4 1 -1:CCCCC-1
-12.8 1 -O
CH 28.2 -11.4 cyclopentane
24.3 1 alpha -1:C*C*C*C*C*C*1 from aliphatic
18.2 2 alpha -C from aliphatic
18.8 2 beta -C from aliphatic
-6.2 1 gamma -O from aliphatic
-0.5 1 delta -Cl from aliphatic
-11.0 steric corrections from aliphatic
-4.0 gamma corrections from aliphatic
CH2 32.7 -11.4 cyclopentane
18.2 2 alpha -C from aliphatic
9.3 1 beta -1:C*C*C*C*C*C*1 from aliphatic
18.8 2 beta -C from aliphatic
0.3 1 delta -O from aliphatic
-2.5 steric corrections from aliphatic
CH2 23.0 -11.4 cyclopentane
18.2 2 alpha -C from aliphatic
18.8 2 beta -C from aliphatic
-2.6 1 gamma -1:C*C*C*C*C*C*1 from aliphatic
CH2 23.0 -11.4 cyclopentane
18.2 2 alpha -C from aliphatic
18.8 2 beta -C from aliphatic
-2.6 1 gamma -1:C*C*C*C*C*C*1 from aliphatic
CH2 32.7 -11.4 cyclopentane
18.2 2 alpha -C from aliphatic
9.3 1 beta -1:C*C*C*C*C*C*1 from aliphatic
18.8 2 beta -C from aliphatic
0.3 1 delta -O from aliphatic
-2.5 steric corrections from aliphatic
Bond Lengths

Bond Angles
8. N-Desethyloxybutynin
ChemNMR H-1 Estimation

1.44 1.44
7.19

7.19 7.19
1.40 1.44
3.24 2.59
2.53
1.40 N
7.19 H 1.00
O 2.0
7.19
HO 4.77
2.0
O

Estimation Quality: blue = good, magenta = medium, red = rough

8 7 6 5 4 3 2 1 0
PPM

Protocol of the H-1 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH 7.19 7.26 1-benzene

-0.07 1 -C-O
CH 7.19 7.26 1-benzene
-0.07 1 -C-O
CH 7.19 7.26 1-benzene
-0.07 1 -C-O
CH 7.19 7.26 1-benzene
-0.07 1 -C-O
CH 7.19 7.26 1-benzene
-0.07 1 -C-O
OH 2.0 2.00 alcohol
CH2 4.77 1.37 methylene
0.65 1 alpha -C+C-C
2.75 1 alpha -OC(=O)-C
CH2 3.24 1.37 methylene
0.65 1 alpha -C+C-C
1.22 1 alpha -N-C
NH 2.0 2.00 amine
CH2 2.59 1.37 methylene
0.00 1 alpha -C
1.22 1 alpha -N-C
CH3 1.00 0.86 methyl
0.14 1 beta -N
CH 2.53 1.44 cyclohexane
0.38 1 beta -1:C*C*C*C*C*C*1 from methine
0.08 1 beta -O from methine
0.63 1 beta -C(=O)OR from methine
CH2 1.40 1.44 cyclohexane
-0.04 1 beta -C from methylene
CH2 1.44 1.44 cyclohexane
CH2 1.44 1.44 cyclohexane
CH2 1.44 1.44 cyclohexane
CH2 1.40 1.44 cyclohexane
-0.04 1 beta -C from methylene
ChemNMR C-13 Estimation

25.2 27.4
128.3

125.7 128.3
22.4 25.2
36.4 41.1
40.5 82.3
22.4 N
128.3 H 15.0
139.4 O
128.3 91.4 79.4
HO 173.0
54.5
O

Estimation Quality: blue = good, magenta = medium, red = rough

180 160 140 120 100 80 60 40 20 0

PPM

Protocol of the C-13 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH 125.7 128.5 1-benzene

-2.8 1 -C-C-C-C
CH 128.3 128.5 1-benzene
-0.2 1 -C-C-C-C
CH 128.3 128.5 1-benzene
-0.2 1 -C-C-C-C
C 139.4 128.5 1-benzene
10.9 1 -C-C-C-C
CH 128.3 128.5 1-benzene
-0.2 1 -C-C-C-C
CH 128.3 128.5 1-benzene
-0.2 1 -C-C-C-C
C 91.4 -2.3 aliphatic
24.3 1 alpha -1:C*C*C*C*C*C*1
21.8 1 alpha -C(=O)-O
9.1 1 alpha -C
49.0 1 alpha -O
18.8 2 beta -C
-7.5 3 gamma -C
-0.6 1 delta -C+C
0.3 1 delta -C
-21.5 steric corrections
C 173.0 166.0 1-carboxyl
12.0 1 -C-1:C*C*C*C*C*C*1
-5.0 1 -C from O-carboxyl
CH2 54.5 -2.3 aliphatic
6.0 1 alpha -C+C
54.9 1 alpha -O-C=O
-5.0 2 gamma -C
0.3 1 delta -1:C*C*C*C*C*C*1
0.3 1 delta -C
0.3 1 delta -O
0.0 1 delta -N
C 79.4 71.9 1-acetylene
11.1 1 -C-O
-3.6 1 -C
C 82.3 71.9 1-acetylene
1.9 1 -C-O
8.5 1 -C
CH2 36.4 -2.3 aliphatic
6.0 1 alpha -C+C
28.3 1 alpha -N
9.4 1 beta -C
-5.0 2 gamma -C
0.0 1 delta -O-C=O
CH2 41.1 -2.3 aliphatic
9.1 1 alpha -C
28.3 1 alpha -N
9.4 1 beta -C
-3.4 1 gamma -C+C
CH3 15.0 -2.3 aliphatic
9.1 1 alpha -C
11.3 1 beta -N
-2.5 1 gamma -C
-0.6 1 delta -C+C
CH 40.5 -7.4 cyclohexane
27.3 3 alpha -C from aliphatic
9.3 1 beta -1:C*C*C*C*C*C*1 from aliphatic
2.0 1 beta -C(=O)-O from aliphatic
18.8 2 beta -C from aliphatic
10.1 1 beta -O from aliphatic
-2.5 1 gamma -C from aliphatic
0.3 1 delta -C from aliphatic
-17.4 steric corrections from aliphatic
CH2 22.4 -7.4 cyclohexane
18.2 2 alpha -C from aliphatic
28.2 3 beta -C from aliphatic
-2.6 1 gamma -1:C*C*C*C*C*C*1 from aliphatic
-2.8 1 gamma -C(=O)-O from aliphatic
-2.5 1 gamma -C from aliphatic
-6.2 1 gamma -O from aliphatic
-2.5 steric corrections from aliphatic
CH2 25.2 -7.4 cyclohexane
18.2 2 alpha -C from aliphatic
18.8 2 beta -C from aliphatic
-5.0 2 gamma -C from aliphatic
0.3 1 delta -1:C*C*C*C*C*C*1 from aliphatic
0.0 1 delta -C(=O)-O from aliphatic
0.3 1 delta -O from aliphatic
CH2 27.4 -7.4 cyclohexane
18.2 2 alpha -C from aliphatic
18.8 2 beta -C from aliphatic
-2.5 1 gamma -C from aliphatic
0.3 1 delta -C from aliphatic
CH2 25.2 -7.4 cyclohexane
18.2 2 alpha -C from aliphatic
18.8 2 beta -C from aliphatic
-5.0 2 gamma -C from aliphatic
0.3 1 delta -1:C*C*C*C*C*C*1 from aliphatic
0.0 1 delta -C(=O)-O from aliphatic
0.3 1 delta -O from aliphatic
CH2 22.4 -7.4 cyclohexane
18.2 2 alpha -C from aliphatic
28.2 3 beta -C from aliphatic
-2.6 1 gamma -1:C*C*C*C*C*C*1 from aliphatic
-2.8 1 gamma -C(=O)-O from aliphatic
-2.5 1 gamma -C from aliphatic
-6.2 1 gamma -O from aliphatic
-2.5 steric corrections from aliphatic
Bond Lengths

Bond Angles
9. Beta-linalool
ChemNMR H-1 Estimation

1.71 1.41

1.48 OH 2.0
5.24
1.71 H

1.96
H H H
5.20 5.89 5.23

Estimation Quality: blue = good, magenta = medium, red = rough

6 5 4 3 2 1 0
PPM

Protocol of the H-1 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH3 1.71 0.86 methyl

0.85 1 alpha -C=C
CH3 1.71 0.86 methyl
0.85 1 alpha -C=C
CH2 1.96 1.37 methylene
0.63 1 alpha -C=C
-0.04 1 beta -C
CH2 1.48 1.37 methylene
0.00 1 beta -C=C
0.00 1 beta -C=C
0.15 1 beta -O
-0.04 1 beta -C
CH3 1.41 0.86 methyl
0.20 1 beta -C=C
0.25 1 beta -O
0.10 1 beta -C-R
OH 2.0 2.00 alcohol
H 5.20 5.25 1-ethylene
-0.50 2 -C c + t
0.45 1 -C gem
H 5.89 5.25 1-ethylene
0.64 1 -C-O gem
H 5.24 5.25 1-ethylene
-0.01 1 -C-O cis
H 5.23 5.25 1-ethylene
-0.02 1 -C-O trans
ChemNMR C-13 Estimation

19.3 27.7

43.8 OH
25.3 133.2
72.7
111.3
125.8 17.9 142.0

Estimation Quality: blue = good, magenta = medium, red = rough

140 120 100 80 60 40 20 0

PPM

Protocol of the C-13 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

C 133.2 123.3 1-ethylene

18.8 2 -C
-8.9 1 -C-C-C-C
CH3 25.3 -2.3 aliphatic
19.5 1 alpha -C=C
9.4 1 beta -C
-2.5 1 gamma -C
0.3 1 delta -C
-1.1 steric corrections
2.0 gamma corrections
CH 125.8 123.3 1-ethylene
-14.8 2 -C
17.3 1 -C-C-C-C
CH3 19.3 -2.3 aliphatic
19.5 1 alpha -C=C
9.4 1 beta -C
-2.5 1 gamma -C
0.3 1 delta -C
-1.1 steric corrections
-4.0 gamma corrections
CH2 17.9 -2.3 aliphatic
19.5 1 alpha -C=C
9.1 1 alpha -C
9.4 1 beta -C
-2.1 1 gamma -C=C
-7.5 3 gamma -C
-6.2 1 gamma -O
-2.0 gamma corrections
CH2 43.8 -2.3 aliphatic
18.2 2 alpha -C
13.8 2 beta -C=C
9.4 1 beta -C
10.1 1 beta -O
0.6 2 delta -C
-6.0 steric corrections
C 72.7 -2.3 aliphatic
19.5 1 alpha -C=C
18.2 2 alpha -C
49.0 1 alpha -O
9.4 1 beta -C
-2.1 1 gamma -C=C
-19.0 steric corrections
CH3 27.7 -2.3 aliphatic
9.1 1 alpha -C
6.9 1 beta -C=C
9.4 1 beta -C
10.1 1 beta -O
-2.5 1 gamma -C
0.4 1 delta -C=C
-3.4 steric corrections
CH 142.0 123.3 1-ethylene
18.7 1 -C(C)C
CH2 111.3 123.3 1-ethylene
-12.0 1 -C(C)C
Bond Lengths

Bond Angles
10. Kloramfenikol
ChemNMR H-1 Estimation

2.0 2.0
OH OH
7.45
5.12
4.14
8.12 3.75
Cl

-O 6.40
HN
7.458.0
N+ Cl
8.12
O O

Estimation Quality: blue = good, magenta = medium, red = rough

9 8 7 6 5 4 3 2 1 0
PPM

Protocol of the H-1 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH 8.12 7.26 1-benzene

0.93 1 -N(=O)=O
-0.07 1 -C-O
CH 8.12 7.26 1-benzene
0.93 1 -N(=O)=O
-0.07 1 -C-O
CH 7.45 7.26 1-benzene
0.26 1 -N(=O)=O
-0.07 1 -C-O
CH 7.45 7.26 1-benzene
0.26 1 -N(=O)=O
-0.07 1 -C-O
CH 5.12 1.50 methine
1.28 1 alpha -1:C*C*C*C*C*C*1
1.73 1 alpha -O
0.62 1 beta -N-C=O
-0.01 1 beta -C
CH 4.14 1.50 methine
2.10 1 alpha -N-C=O
0.38 1 beta -1:C*C*C*C*C*C*1
0.08 1 beta -O
0.08 1 beta -O
OH 2.0 2.00 alcohol
CH2 3.75 1.37 methylene
2.20 1 alpha -O
0.22 1 beta -NC(=O)-C
-0.04 1 beta -C
NH 8.0 8.00 sec. amide
OH 2.0 2.00 alcohol
CH 6.40 1.50 methine
3.96 2 alpha -Cl
0.94 1 alpha -C(=O)N
ChemNMR C-13 Estimation

OH OH
129.2
74.9
57.3
123.7 62.5
Cl
144.9
-O 145.7 74.6
HN
129.2
N+ Cl
160.6
123.7
O O

Estimation Quality: blue = good, magenta = medium, red = rough

160 140 120 100 80 60 40 20 0

PPM

Protocol of the C-13 NMR Prediction:

Node Shift Base + Inc. Comment (ppm rel. to TMS)

CH 123.7 128.5 1-benzene

-4.9 1 -N(=O)=O
0.1 1 -CCC
C 145.7 128.5 1-benzene
19.9 1 -N(=O)=O
-2.7 1 -CCC
CH 123.7 128.5 1-benzene
-4.9 1 -N(=O)=O
0.1 1 -CCC
CH 129.2 128.5 1-benzene
0.9 1 -N(=O)=O
-0.2 1 -CCC
C 144.9 128.5 1-benzene
6.1 1 -N(=O)=O
10.3 1 -CCC
CH 129.2 128.5 1-benzene
0.9 1 -N(=O)=O
-0.2 1 -CCC
CH 74.9 -2.3 aliphatic
24.3 1 alpha -1:C*C*C*C*C*C*1
9.1 1 alpha -C
49.0 1 alpha -O
9.4 1 beta -C
11.3 1 beta -N
-2.7 1 gamma -C(=O)-C
-6.2 1 gamma -O
-17.0 steric corrections
CH 57.3 -2.3 aliphatic
18.2 2 alpha -C
28.3 1 alpha -N
9.3 1 beta -1:C*C*C*C*C*C*1
0.5 1 beta -C(=O)-C
20.2 2 beta -O
-1.0 2 delta -Cl
-15.9 steric corrections
CH2 62.5 -2.3 aliphatic
9.1 1 alpha -C
49.0 1 alpha -O
9.4 1 beta -C
11.3 1 beta -N
-2.6 1 gamma -1:C*C*C*C*C*C*1
-2.7 1 gamma -C(=O)-C
-6.2 1 gamma -O
-2.5 steric corrections
C 160.6 165.0 1-amide
-2.3 1 -C(Cl)Cl
-2.1 1 -C(C)C from N-amide
CH 74.6 -2.3 aliphatic
22.5 1 alpha -C(=O)-N
62.0 2 alpha -Cl
-2.5 1 gamma -C
0.6 2 delta -C
-5.7 ClCl alpha corrections
Bond Lengths

Bond Angles