ChemNMR

13
C Estimation
49.8
ChemNMR
1
H Estimation
3.39
2.0
H
3
C OH
Estimation quality is indicated by color: good, medium, rough
0 1 2 3 4
PPM
Protocol of the H-1 NMR Prediction:
Node Shift Base + Inc. Comment (ppm rel. to TMS)
OH 2,0 2,00 alcohol
CH3 3,39 0,86 methyl
2,53 1 alpha -O
Estimation quality is indicated by color: good, medium, rough
0 10 20 30 40 50
PPM
Protocol of the C-13 NMR Prediction:
Node Shift Base + Inc. Comment (ppm rel. to TMS)
CH3 49,8 -2,3 aliphatic
49,0 1 alpha -O
3,1 general corrections

ChemNMR
13
C Estimation
17.4
57.9
ChemNMR
1
H Estimation
1.10
3.57
4.78 H
3
C
H
2
C OH
Estimation quality is indicated by color: good, medium, rough
0 1 2 3 4 5
PPM
Protocol of the H-1 NMR Prediction:
Node Shift Base + Inc. Comment (ppm rel. to TMS)
OH 4,78 2,00 alcohol
2,78 general corrections
CH2 3,57 1,37 methylene
0,00 1 alpha -C
2,20 1 alpha -O
CH3 1,10 0,86 methyl
0,25 1 beta -O
-0,01 general corrections
Estimation quality is indicated by color: good, medium, rough
0 10 20 30 40 50 60
PPM
Protocol of the C-13 NMR Prediction:
Node Shift Base + Inc. Comment (ppm rel. to TMS)
CH2 57,9 -2,3 aliphatic
9,1 1 alpha -C
49,0 1 alpha -O
2,1 general corrections
CH3 17,4 -2,3 aliphatic
9,1 1 alpha -C
10,1 1 beta -O
0,5 general corrections

ChemNMR
13
C Estimation
10.1
26.3 65.0
ChemNMR
1
H Estimation
0.90
1.51 3.50
4.38 H
3
C
H
2
C
H
2
C OH
Estimation quality is indicated by color: good, medium, rough
0 1 2 3 4 5
PPM
Protocol of the H-1 NMR Prediction:
Node Shift Base + Inc. Comment (ppm rel. to TMS)
OH 4,38 2,00 alcohol
2,38 general corrections
CH2 3,50 1,37 methylene
2,20 1 alpha -O
-0,04 1 beta -C
-0,03 general corrections
CH2 1,51 1,37 methylene
0,00 1 alpha -C
0,15 1 beta -O
-0,01 general corrections
CH3 0,90 0,86 methyl
0,10 1 beta -C-R
-0,06 general corrections
Estimation quality is indicated by color: good, medium, rough
0 10 20 30 40 50 60 70
PPM
Protocol of the C-13 NMR Prediction:
Node Shift Base + Inc. Comment (ppm rel. to TMS)
CH2 65,0 -2,3 aliphatic
9,1 1 alpha -C
49,0 1 alpha -O
9,4 1 beta -C
-0,2 general corrections
CH2 26,3 -2,3 aliphatic
18,2 2 alpha -C
10,1 1 beta -O
0,3 general corrections
CH3 10,1 -2,3 aliphatic
9,1 1 alpha -C
9,4 1 beta -C
-6,2 1 gamma -O
0,1 general corrections

ChemNMR
13
C Estimation
14.1
18.7 34.4 62.5
ChemNMR
1
H Estimation
0.90
1.45 1.53 3.50
4.38 H
3
C
H
2
C
H
2
C
H
2
C OH
Estimation quality is indicated by color: good, medium, rough
0 1 2 3 4 5
PPM
Protocol of the H-1 NMR Prediction:
Node Shift Base + Inc. Comment (ppm rel. to TMS)
OH 4,38 2,00 alcohol
2,38 general corrections
CH2 3,50 1,37 methylene
2,20 1 alpha -O
-0,04 1 beta -C
-0,03 general corrections
CH2 1,53 1,37 methylene
0,15 1 beta -O
-0,04 1 beta -C
0,05 general corrections
CH2 1,45 1,37 methylene
0,00 1 alpha -C
-0,04 1 beta -C
0,12 general corrections
CH3 0,90 0,86 methyl
0,10 1 beta -C-R
-0,06 general corrections
Estimation quality is indicated by color: good, medium, rough
0 10 20 30 40 50 60
PPM
Protocol of the C-13 NMR Prediction:
Node Shift Base + Inc. Comment (ppm rel. to TMS)
CH2 62,5 -2,3 aliphatic
9,1 1 alpha -C
49,0 1 alpha -O
9,4 1 beta -C
-2,5 1 gamma -C
-0,2 general corrections
CH2 34,4 -2,3 aliphatic
18,2 2 alpha -C
9,4 1 beta -C
10,1 1 beta -O
-1,0 general corrections
CH2 18,7 -2,3 aliphatic
18,2 2 alpha -C
9,4 1 beta -C
-6,2 1 gamma -O
-0,4 general corrections
CH3 14,1 -2,3 aliphatic
9,1 1 alpha -C
9,4 1 beta -C
-2,5 1 gamma -C
0,3 1 delta -O
0,1 general corrections

ChemNMR
13
C Estimation
25.3
64.2
25.3
ChemNMR
1
H Estimation
1.13
3.57
1.13
4.81 H
3
C C
H
CH
3
OH
Estimation quality is indicated by color: good, medium, rough
0 1 2 3 4 5
PPM
Protocol of the H-1 NMR Prediction:
Node Shift Base + Inc. Comment (ppm rel. to TMS)
OH 4,81 2,00 alcohol
2,81 general corrections
CH 3,57 1,50 methine
0,34 2 alpha -C
1,73 1 alpha -O
CH3 1,13 0,86 methyl
0,25 1 beta -O
0,05 1 beta -C
-0,03 general corrections
CH3 1,13 0,86 methyl
0,25 1 beta -O
0,05 1 beta -C
-0,03 general corrections
Estimation quality is indicated by color: good, medium, rough
0 10 20 30 40 50 60 70
PPM
Protocol of the C-13 NMR Prediction:
Node Shift Base + Inc. Comment (ppm rel. to TMS)
CH 64,2 -2,3 aliphatic
18,2 2 alpha -C
49,0 1 alpha -O
-0,7 general corrections
CH3 25,3 -2,3 aliphatic
9,1 1 alpha -C
9,4 1 beta -C
10,1 1 beta -O
-1,0 general corrections
CH3 25,3 -2,3 aliphatic
9,1 1 alpha -C
9,4 1 beta -C
10,1 1 beta -O
-1,0 general corrections

ChemNMR
13
C Estimation
19.2
30.9
19.2
69.5
ChemNMR
1
H Estimation
0.91
1.46
0.91
3.49
4.78 H
3
C C
H
CH
3
H
2
C OH
Estimation quality is indicated by color: good, medium, rough
0 1 2 3 4 5
PPM
Protocol of the H-1 NMR Prediction:
Node Shift Base + Inc. Comment (ppm rel. to TMS)
OH 4,78 2,00 alcohol
2,78 general corrections
CH2 3,49 1,37 methylene
2,20 1 alpha -O
-0,08 2 beta -C
CH 1,46 1,50 methine
0,34 2 alpha -C
0,08 1 beta -O
-0,46 general corrections
CH3 0,91 0,86 methyl
0,10 1 beta -C-R
0,05 1 beta -C
-0,10 general corrections
CH3 0,91 0,86 methyl
0,10 1 beta -C-R
0,05 1 beta -C
-0,10 general corrections
Estimation quality is indicated by color: good, medium, rough
0 10 20 30 40 50 60 70
PPM
Protocol of the C-13 NMR Prediction:
Node Shift Base + Inc. Comment (ppm rel. to TMS)
CH2 69,5 -2,3 aliphatic
9,1 1 alpha -C
49,0 1 alpha -O
18,8 2 beta -C
-5,1 general corrections
CH 30,9 -2,3 aliphatic
27,3 3 alpha -C
10,1 1 beta -O
-4,2 general corrections
CH3 19,2 -2,3 aliphatic
9,1 1 alpha -C
18,8 2 beta -C
-6,2 1 gamma -O
-0,2 general corrections
CH3 19,2 -2,3 aliphatic
9,1 1 alpha -C
18,8 2 beta -C
-6,2 1 gamma -O
-0,2 general corrections

ChemNMR
13
C Estimation
23.2
24.1
23.2
42.0 60.0
ChemNMR
1
H Estimation
0.91
1.81
0.91
1.43 3.50
4.38 H
3
C C
H
CH
3
H
2
C
H
2
C OH
Estimation quality is indicated by color: good, medium, rough
0 1 2 3 4 5
PPM
Protocol of the H-1 NMR Prediction:
Node Shift Base + Inc. Comment (ppm rel. to TMS)
OH 4,38 2,00 alcohol
2,38 general corrections
CH2 3,50 1,37 methylene
2,20 1 alpha -O
-0,04 1 beta -C
-0,03 general corrections
CH 1,81 1,50 methine
0,34 2 alpha -C
-0,01 1 beta -C
-0,02 general corrections
CH2 1,43 1,37 methylene
0,15 1 beta -O
-0,08 2 beta -C
-0,01 general corrections
CH3 0,91 0,86 methyl
0,10 1 beta -C-R
0,05 1 beta -C
-0,10 general corrections
CH3 0,91 0,86 methyl
0,10 1 beta -C-R
0,05 1 beta -C
-0,10 general corrections
Estimation quality is indicated by color: good, medium, rough
0 10 20 30 40 50 60
PPM
Protocol of the C-13 NMR Prediction:
Node Shift Base + Inc. Comment (ppm rel. to TMS)
CH2 60,0 -2,3 aliphatic
9,1 1 alpha -C
49,0 1 alpha -O
9,4 1 beta -C
-5,0 2 gamma -C
-0,2 general corrections
CH 24,1 -2,3 aliphatic
27,3 3 alpha -C
9,4 1 beta -C
-6,2 1 gamma -O
-4,1 general corrections
CH2 42,0 -2,3 aliphatic
18,2 2 alpha -C
18,8 2 beta -C
10,1 1 beta -O
-2,8 general corrections
CH3 23,2 -2,3 aliphatic
9,1 1 alpha -C
18,8 2 beta -C
-2,5 1 gamma -C
0,3 1 delta -O
-0,2 general corrections
CH3 23,2 -2,3 aliphatic
9,1 1 alpha -C
18,8 2 beta -C
-2,5 1 gamma -C
0,3 1 delta -O
-0,2 general corrections

ChemNMR
13
C Estimation
117.6
135.3
121.2
131.7
113.1
162.2
171.8
ChemNMR
1
H Estimation
6.98
7.62
7.51
8.04
11.85
12.04
OH
C
O
OH
Estimation quality is indicated by color: good, medium, rough
0 2 4 6 8 10 12
PPM
Protocol of the H-1 NMR Prediction:
Node Shift Base + Inc. Comment (ppm rel. to TMS)
OH 11,85 5,00 aromatic C-OH
6,85 general corrections
OH 12,04 11,00 carboxylic acid
1,04 general corrections
CH 6,98 7,26 1-benzene
-0,53 1 -O
0,21 1 -C(=O)O
0,04 general corrections
CH 8,04 7,26 1-benzene
-0,17 1 -O
0,87 1 -C(=O)O
0,08 general corrections
CH 7,62 7,26 1-benzene
-0,17 1 -O
0,34 1 -C(=O)O
0,19 general corrections
CH 7,51 7,26 1-benzene
-0,44 1 -O
0,21 1 -C(=O)O
0,48 general corrections
Estimation quality is indicated by color: good, medium, rough
0 20 40 60 80 100 120 140 160 180
PPM
Protocol of the C-13 NMR Prediction:
Node Shift Base + Inc. Comment (ppm rel. to TMS)
C 162,2 128,5 1-benzene
28,8 1 -O
1,6 1 -C(=O)-O
3,3 general corrections
C 113,1 128,5 1-benzene
-12,8 1 -O
2,1 1 -C(=O)-O
-4,7 general corrections
CH 117,6 128,5 1-benzene
-12,8 1 -O
-0,1 1 -C(=O)-O
2,0 general corrections
CH 131,7 128,5 1-benzene
1,4 1 -O
1,6 1 -C(=O)-O
0,2 general corrections
CH 135,3 128,5 1-benzene
1,4 1 -O
5,2 1 -C(=O)-O
0,2 general corrections
CH 121,2 128,5 1-benzene
-7,4 1 -O
-0,1 1 -C(=O)-O
0,2 general corrections
C 171,8 166,0 1-carboxyl
6,0 1 -1:C*C*C*C*C*C*1
-0,2 general corrections
ChemNMR
13
C Estimation
121.1
130.0
122.9
131.6
117.4
158.4
169.3
ChemNMR
1
H Estimation
7.29
7.79
7.77
7.72
9.43
12.74
OH
C
OH
O
Estimation quality is indicated by color: good, medium, rough
0 2 4 6 8 10 12
PPM
Protocol of the H-1 NMR Prediction:
Node Shift Base + Inc. Comment (ppm rel. to TMS)
OH 9,43 5,00 aromatic C-OH
4,43 general corrections
OH 12,74 11,00 carboxylic acid
1,74 general corrections
CH 7,72 7,26 1-benzene
-0,53 1 -O
0,87 1 -C(=O)O
0,12 general corrections
CH 7,77 7,26 1-benzene
-0,44 1 -O
0,87 1 -C(=O)O
0,08 general corrections
CH 7,29 7,26 1-benzene
-0,53 1 -O
0,34 1 -C(=O)O
0,22 general corrections
CH 7,79 7,26 1-benzene
-0,17 1 -O
0,21 1 -C(=O)O
0,49 general corrections
Estimation quality is indicated by color: good, medium, rough
0 20 40 60 80 100 120 140 160 180
PPM
Protocol of the C-13 NMR Prediction:
Node Shift Base + Inc. Comment (ppm rel. to TMS)
C 158,4 128,5 1-benzene
28,8 1 -O
-0,1 1 -C(=O)-O
1,2 general corrections
C 131,6 128,5 1-benzene
1,4 1 -O
2,1 1 -C(=O)-O
-0,4 general corrections
CH 117,4 128,5 1-benzene
-12,8 1 -O
1,6 1 -C(=O)-O
0,1 general corrections
CH 122,9 128,5 1-benzene
-7,4 1 -O
1,6 1 -C(=O)-O
0,2 general corrections
CH 121,1 128,5 1-benzene
-12,8 1 -O
5,2 1 -C(=O)-O
0,2 general corrections
CH 130,0 128,5 1-benzene
1,4 1 -O
-0,1 1 -C(=O)-O
0,2 general corrections
C 169,3 166,0 1-carboxyl
6,0 1 -1:C*C*C*C*C*C*1
-2,7 general corrections
ChemNMR
13
C Estimation
115.8
131.7
122.8
131.7
115.8
163.7
169.3
ChemNMR
1
H Estimation
6.91
8.04 8.04
6.91
9.43
12.74
OH
C
O OH
Estimation quality is indicated by color: good, medium, rough
0 2 4 6 8 10 12
PPM
Protocol of the H-1 NMR Prediction:
Node Shift Base + Inc. Comment (ppm rel. to TMS)
OH 9,43 5,00 aromatic C-OH
4,43 general corrections
OH 12,74 11,00 carboxylic acid
1,74 general corrections
CH 6,91 7,26 1-benzene
-0,53 1 -O
0,21 1 -C(=O)O
-0,03 general corrections
CH 8,04 7,26 1-benzene
-0,17 1 -O
0,87 1 -C(=O)O
0,08 general corrections
CH 6,91 7,26 1-benzene
-0,53 1 -O
0,21 1 -C(=O)O
-0,03 general corrections
CH 8,04 7,26 1-benzene
-0,17 1 -O
0,87 1 -C(=O)O
0,08 general corrections
Estimation quality is indicated by color: good, medium, rough
0 20 40 60 80 100 120 140 160 180
PPM
Protocol of the C-13 NMR Prediction:
Node Shift Base + Inc. Comment (ppm rel. to TMS)
C 163,7 128,5 1-benzene
28,8 1 -O
5,2 1 -C(=O)-O
1,2 general corrections
C 122,8 128,5 1-benzene
-7,4 1 -O
2,1 1 -C(=O)-O
-0,4 general corrections
CH 115,8 128,5 1-benzene
-12,8 1 -O
-0,1 1 -C(=O)-O
0,2 general corrections
CH 131,7 128,5 1-benzene
1,4 1 -O
1,6 1 -C(=O)-O
0,2 general corrections
CH 115,8 128,5 1-benzene
-12,8 1 -O
-0,1 1 -C(=O)-O
0,2 general corrections
CH 131,7 128,5 1-benzene
1,4 1 -O
1,6 1 -C(=O)-O
0,2 general corrections
C 169,3 166,0 1-carboxyl
6,0 1 -1:C*C*C*C*C*C*1
-2,7 general corrections