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This molecule with some stereoconfiguration:
Type: 13C Unreported
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
Intensity |
| expt-0 ocmainz inhouse-2 | expt-1 ocmainz inhouse-2 | Prediction 2 acd_lotusv7 | Prediction 3 hose_lotusv7 |
1
|
S |
112.8 |
0.433 |
| 112.8 | 112.4 | 112.8 | 112.8 |
2
|
S |
154.5 |
0.673 |
| 154.5 | 154.5 | 154.5 | 154.5 |
3
|
D |
114.9 |
1.0 |
| 114.1 | 114.7 | 118.96 | 114.9 |
4
|
D |
123.9 |
0.962 |
| 123.9 | 123.6 | 123.9 | 123.9 |
5
|
S |
149.5 |
0.658 |
| 149.5 | 149.2 | 149.5 | 149.5 |
6
|
D |
117.9 |
0.951 |
| 117.9 | 117.5 | 117.9 | 117.9 |
7
|
S |
172.0 |
0.458 |
| 172.0 | 172.0 | 172.0 | 172.0 |
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Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | expt-1 dkfz spektren database | expt-2 ocmainz inhouse-2 | Prediction 3 hose_lotusv7 |
1
|
S |
112.80 |
| 112.8 | 112.8 | 112.4 | 112.8 |
2
|
S |
154.50 |
| 154.5 | 154.5 | 154.5 | 154.5 |
3
|
D |
118.96 |
| 114.1 | 114.9 | 114.7 | 114.9 |
4
|
D |
123.90 |
| 123.9 | 123.9 | 123.6 | 123.9 |
5
|
S |
149.50 |
| 149.5 | 149.5 | 149.2 | 149.5 |
6
|
D |
117.90 |
| 117.9 | 117.9 | 117.5 | 117.9 |
7
|
S |
172.00 |
| 172.0 | 172.0 | 172.0 | 172.0 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | expt-1 dkfz spektren database | expt-2 ocmainz inhouse-2 | Prediction 3 acd_lotusv7 |
1
|
S |
112.8 |
| 112.8 | 112.8 | 112.4 | 112.8 |
2
|
S |
154.5 |
| 154.5 | 154.5 | 154.5 | 154.5 |
3
|
D |
114.9 |
| 114.1 | 114.9 | 114.7 | 118.96 |
4
|
D |
123.9 |
| 123.9 | 123.9 | 123.6 | 123.9 |
5
|
S |
149.5 |
| 149.5 | 149.5 | 149.2 | 149.5 |
6
|
D |
117.9 |
| 117.9 | 117.9 | 117.5 | 117.9 |
7
|
S |
172.0 |
| 172.0 | 172.0 | 172.0 | 172.0 |
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