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This molecule with some stereoconfiguration:
Type: 13C 23
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
Intensity |
| expt-0 ocmainz inhouse-2 | Prediction 1 acd_lotusv7 | Prediction 2 hose_lotusv7 |
1
|
Q |
21.1 |
0.937 |
| 19.9 | 20.15 | 21.1 |
2
|
S |
178.2 |
0.644 |
| 176.8 | 177.45 | 178.2 |
4
|
D |
67.5 |
1.0 |
| 66.0 | 66.55 | 67.5 |
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|
Type: 13C Unreported
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| expt-0 dkfz spektren database | Prediction 1 acd_lotusv7 | Prediction 2 hose_lotusv7 |
1
|
Q |
19.9 |
| 21.1 | 20.15 | 21.1 |
2
|
S |
176.8 |
| 178.2 | 177.45 | 178.2 |
4
|
D |
66.0 |
| 67.5 | 66.55 | 67.5 |
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Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | expt-1 dkfz spektren database | Prediction 2 hose_lotusv7 |
1
|
Q |
20.15 |
| 19.9 | 21.1 | 21.1 |
2
|
S |
177.45 |
| 176.8 | 178.2 | 178.2 |
4
|
D |
66.55 |
| 66.0 | 67.5 | 67.5 |
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|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | expt-1 dkfz spektren database | Prediction 2 acd_lotusv7 |
1
|
Q |
21.1 |
| 19.9 | 21.1 | 20.15 |
2
|
S |
178.2 |
| 176.8 | 178.2 | 177.45 |
4
|
D |
67.5 |
| 66.0 | 67.5 | 66.55 |
|
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