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Details
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This molecule with some stereoconfiguration:
Type: 13C Unreported
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| expt-0 sdbs | Prediction 1 acd_lotusv7 | Prediction 2 hose_lotusv7 |
1
|
D |
31.4 |
| 31.56 | 31.58 | 31.55 |
2
|
T |
32.9 |
| 32.82 | 33.03 | 32.9 |
3
|
T |
28.5 |
| 28.62 | 28.62 | 28.59 |
4
|
S |
131.7 |
| 131.83 | 131.63 | 131.7 |
5
|
S |
201.0 |
| 203.96 | 200.98 | 203.18 |
6
|
T |
50.7 |
| 50.84 | 50.85 | 50.72 |
7
|
Q |
21.7 |
| 21.78 | 21.84 | 21.77 |
8
|
S |
140.8 |
| 141.82 | 141.85 | 141.34 |
9
|
Q |
21.8 |
| 23.01 | 22.56 | 22.7 |
10
|
Q |
22.7 |
| 22.13 | 22.36 | 21.8 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0
| expt-1 sdbs | Prediction 2 hose_lotusv7 |
1
|
D |
31.58 |
| 31.4 | 31.56 | 31.55 |
2
|
T |
33.03 |
| 32.9 | 32.82 | 32.9 |
3
|
T |
28.62 |
| 28.5 | 28.62 | 28.59 |
4
|
S |
131.63 |
| 131.7 | 131.83 | 131.7 |
5
|
S |
200.98 |
| 201.0 | 203.96 | 203.18 |
6
|
T |
50.85 |
| 50.7 | 50.84 | 50.72 |
7
|
Q |
21.84 |
| 21.7 | 21.78 | 21.77 |
8
|
S |
141.85 |
| 140.8 | 141.82 | 141.34 |
9
|
Q |
22.56 |
| 21.8 | 23.01 | 22.7 |
10
|
Q |
22.36 |
| 22.7 | 22.13 | 21.8 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0
| expt-1 sdbs | Prediction 2 acd_lotusv7 |
1
|
D |
31.55 |
| 31.4 | 31.56 | 31.58 |
2
|
T |
32.90 |
| 32.9 | 32.82 | 33.03 |
3
|
T |
28.59 |
| 28.5 | 28.62 | 28.62 |
4
|
S |
131.70 |
| 131.7 | 131.83 | 131.63 |
5
|
S |
203.18 |
| 201.0 | 203.96 | 200.98 |
6
|
T |
50.72 |
| 50.7 | 50.84 | 50.85 |
7
|
Q |
21.77 |
| 21.7 | 21.78 | 21.84 |
8
|
S |
141.34 |
| 140.8 | 141.82 | 141.85 |
9
|
Q |
22.70 |
| 21.8 | 23.01 | 22.56 |
10
|
Q |
21.80 |
| 22.7 | 22.13 | 22.36 |
|
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