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This molecule with some stereoconfiguration:
Type: 13C Unreported
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| expt-0 Speclib | Prediction 1 acd_lotusv7 | Prediction 2 hose_lotusv7 |
1
|
S |
175.5 |
| 175.55 | 173.82 | 175.53 |
2
|
D |
53.5 |
| 53.4 | 55.0 | 53.45 |
3
|
T |
37.8 |
| 37.89 | 39.0 | 37.84 |
4
|
S |
178.7 |
| 178.85 | 177.92 | 178.78 |
|
|
Type: 13C Unreported
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| expt-0
| Prediction 1 acd_lotusv7 | Prediction 2 hose_lotusv7 |
1
|
S |
175.55 |
| 175.5 | 173.82 | 175.53 |
2
|
D |
53.40 |
| 53.5 | 55.0 | 53.45 |
3
|
T |
37.89 |
| 37.8 | 39.0 | 37.84 |
4
|
S |
178.85 |
| 178.7 | 177.92 | 178.78 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0
| expt-1 Speclib | Prediction 2 hose_lotusv7 |
1
|
S |
173.82 |
| 175.5 | 175.55 | 175.53 |
2
|
D |
55.00 |
| 53.5 | 53.4 | 53.45 |
3
|
T |
39.00 |
| 37.8 | 37.89 | 37.84 |
4
|
S |
177.92 |
| 178.7 | 178.85 | 178.78 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0
| expt-1 Speclib | Prediction 2 acd_lotusv7 |
1
|
S |
175.53 |
| 175.5 | 175.55 | 173.82 |
2
|
D |
53.45 |
| 53.5 | 53.4 | 55.0 |
3
|
T |
37.84 |
| 37.8 | 37.89 | 39.0 |
4
|
S |
178.78 |
| 178.7 | 178.85 | 177.92 |
|
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