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This molecule without stereoconfiguration:
13C Spectrum | 20241620
Rating: 10 |
Type: 13C Unreported
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| Prediction 0
| expt-1 ChiuZ | Prediction 2 acd_lotusv7 | Prediction 3 hose_lotusv7 |
1
|
D |
84.8 |
| 83.7 | 84.8 | 84.7 | 84.8 |
2
|
S |
55.3 |
| 55.0 | 55.3 | 56.38 | 55.3 |
3
|
S |
55.3 |
| 55.0 | 55.3 | 56.38 | 55.3 |
4
|
D |
84.8 |
| 83.7 | 84.8 | 84.7 | 84.8 |
5
|
T |
23.4 |
| 22.6 | 23.4 | 24.57 | 23.4 |
6
|
T |
23.4 |
| 22.6 | 23.4 | 24.57 | 23.4 |
7
|
S |
175.9 |
| 178.2 | 175.9 | 175.53 | 175.9 |
8
|
S |
175.9 |
| 178.2 | 175.9 | 175.53 | 175.9 |
9
|
Q |
12.7 |
| 15.5 | 12.7 | 19.36 | 12.7 |
10
|
Q |
12.7 |
| 17.9 | 12.7 | 19.36 | 12.7 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| Prediction 0
| expt-1 ocmainz inhouse-2 | expt-2 ChiuZ | Prediction 3 hose_lotusv7 |
1
|
D |
84.70 |
| 83.7 | 84.8 | 84.8 | 84.8 |
2
|
S |
56.38 |
| 55.0 | 55.3 | 55.3 | 55.3 |
3
|
S |
56.38 |
| 55.0 | 55.3 | 55.3 | 55.3 |
4
|
D |
84.70 |
| 83.7 | 84.8 | 84.8 | 84.8 |
5
|
T |
24.57 |
| 22.6 | 23.4 | 23.4 | 23.4 |
6
|
T |
24.57 |
| 22.6 | 23.4 | 23.4 | 23.4 |
7
|
S |
175.53 |
| 178.2 | 175.9 | 175.9 | 175.9 |
8
|
S |
175.53 |
| 178.2 | 175.9 | 175.9 | 175.9 |
9
|
Q |
19.36 |
| 15.5 | 12.7 | 12.7 | 12.7 |
10
|
Q |
19.36 |
| 17.9 | 12.7 | 12.7 | 12.7 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| Prediction 0
| expt-1 ocmainz inhouse-2 | expt-2 ChiuZ | Prediction 3 acd_lotusv7 |
1
|
D |
84.8 |
| 83.7 | 84.8 | 84.8 | 84.7 |
2
|
S |
55.3 |
| 55.0 | 55.3 | 55.3 | 56.38 |
3
|
S |
55.3 |
| 55.0 | 55.3 | 55.3 | 56.38 |
4
|
D |
84.8 |
| 83.7 | 84.8 | 84.8 | 84.7 |
5
|
T |
23.4 |
| 22.6 | 23.4 | 23.4 | 24.57 |
6
|
T |
23.4 |
| 22.6 | 23.4 | 23.4 | 24.57 |
7
|
S |
175.9 |
| 178.2 | 175.9 | 175.9 | 175.53 |
8
|
S |
175.9 |
| 178.2 | 175.9 | 175.9 | 175.53 |
9
|
Q |
12.7 |
| 15.5 | 12.7 | 12.7 | 19.36 |
10
|
Q |
12.7 |
| 17.9 | 12.7 | 12.7 | 19.36 |
|
|
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