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Details
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This molecule with some stereoconfiguration:
Type: 13C 37.5
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| expt-0 ocmainz inhouse-2 | Prediction 1 acd_lotusv7 | Prediction 2 hose_lotusv7 |
1
|
S |
71.71 |
| 71.7 | 71.7 | 71.7 |
2
|
T |
30.93 |
| 31.1 | 31.1 | 31.1 |
3
|
T |
27.15 |
| 27.2 | 27.3 | 27.2 |
4
|
S |
133.80 |
| 133.7 | 133.65 | 133.7 |
5
|
D |
118.54 |
| 118.7 | 118.6 | 118.7 |
6
|
T |
34.60 |
| 34.5 | 34.5 | 34.5 |
7
|
Q |
23.28 |
| 23.3 | 23.3 | 23.3 |
8
|
D |
36.84 |
| 36.9 | 36.9 | 36.9 |
9
|
Q |
16.89 |
| 16.9 | 17.0 | 16.95 |
10
|
Q |
16.89 |
| 17.0 | 16.9 | 16.95 |
|
|
Type: 13C Unreported
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| expt-0
| Prediction 1 acd_lotusv7 | Prediction 2 hose_lotusv7 |
1
|
S |
71.7 |
| 71.71 | 71.7 | 71.7 |
2
|
T |
31.1 |
| 30.93 | 31.1 | 31.1 |
3
|
T |
27.2 |
| 27.15 | 27.3 | 27.2 |
4
|
S |
133.7 |
| 133.8 | 133.65 | 133.7 |
5
|
D |
118.7 |
| 118.54 | 118.6 | 118.7 |
6
|
T |
34.5 |
| 34.6 | 34.5 | 34.5 |
7
|
Q |
23.3 |
| 23.28 | 23.3 | 23.3 |
8
|
D |
36.9 |
| 36.84 | 36.9 | 36.9 |
9
|
Q |
16.9 |
| 16.89 | 17.0 | 16.95 |
10
|
Q |
17.0 |
| 16.89 | 16.9 | 16.95 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | expt-1
| Prediction 2 hose_lotusv7 |
1
|
S |
71.70 |
| 71.7 | 71.71 | 71.7 |
2
|
T |
31.10 |
| 31.1 | 30.93 | 31.1 |
3
|
T |
27.30 |
| 27.2 | 27.15 | 27.2 |
4
|
S |
133.65 |
| 133.7 | 133.8 | 133.7 |
5
|
D |
118.60 |
| 118.7 | 118.54 | 118.7 |
6
|
T |
34.50 |
| 34.5 | 34.6 | 34.5 |
7
|
Q |
23.30 |
| 23.3 | 23.28 | 23.3 |
8
|
D |
36.90 |
| 36.9 | 36.84 | 36.9 |
9
|
Q |
17.00 |
| 16.9 | 16.89 | 16.95 |
10
|
Q |
16.90 |
| 17.0 | 16.89 | 16.95 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | expt-1
| Prediction 2 acd_lotusv7 |
1
|
S |
71.70 |
| 71.7 | 71.71 | 71.7 |
2
|
T |
31.10 |
| 31.1 | 30.93 | 31.1 |
3
|
T |
27.20 |
| 27.2 | 27.15 | 27.3 |
4
|
S |
133.70 |
| 133.7 | 133.8 | 133.65 |
5
|
D |
118.70 |
| 118.7 | 118.54 | 118.6 |
6
|
T |
34.50 |
| 34.5 | 34.6 | 34.5 |
7
|
Q |
23.30 |
| 23.3 | 23.28 | 23.3 |
8
|
D |
36.90 |
| 36.9 | 36.84 | 36.9 |
9
|
Q |
16.95 |
| 16.9 | 16.89 | 17.0 |
10
|
Q |
16.95 |
| 17.0 | 16.89 | 16.9 |
|
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