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This molecule with some stereoconfiguration:
Type: 13C 23
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
Intensity |
| expt-0 ocmainz inhouse-2 | expt-1 ocmainz inhouse-2 | expt-2 Chemikalienlager Uni Mainz | Prediction 3 acd_lotusv7 | Prediction 4 hose_lotusv7 |
1
|
S |
118.7 |
0.247 |
| 118.7 | 117.4 | 117.28 | 119.7 | 118.7 |
2
|
D |
132.8 |
1.0 |
| 132.8 | 131.2 | 131.687 | 132.6 | 132.8 |
3
|
D |
114.3 |
0.889 |
| 114.3 | 112.7 | 112.996 | 114.9 | 114.3 |
4
|
S |
154.6 |
0.35 |
| 154.6 | 152.6 | 153.595 | 153.63 | 154.6 |
5
|
D |
114.3 |
0.889 |
| 114.3 | 112.7 | 112.996 | 114.9 | 114.3 |
6
|
D |
132.8 |
1.0 |
| 132.8 | 131.2 | 131.687 | 132.6 | 132.8 |
7
|
S |
169.1 |
0.254 |
| 171.3 | 167.9 | 167.967 | 170.5 | 169.1 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 dkfz spektren database | expt-1 ocmainz inhouse-2 | expt-2 ocmainz inhouse-2 | expt-3 Chemikalienlager Uni Mainz | Prediction 4 hose_lotusv7 |
1
|
S |
119.70 |
| 118.7 | 118.7 | 117.4 | 117.28 | 118.7 |
2
|
D |
132.60 |
| 132.8 | 132.8 | 131.2 | 131.687 | 132.8 |
3
|
D |
114.90 |
| 114.3 | 114.3 | 112.7 | 112.996 | 114.3 |
4
|
S |
153.63 |
| 154.6 | 154.6 | 152.6 | 153.595 | 154.6 |
5
|
D |
114.90 |
| 114.3 | 114.3 | 112.7 | 112.996 | 114.3 |
6
|
D |
132.60 |
| 132.8 | 132.8 | 131.2 | 131.687 | 132.8 |
7
|
S |
170.50 |
| 169.1 | 171.3 | 167.9 | 167.967 | 169.1 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 dkfz spektren database | expt-1 ocmainz inhouse-2 | expt-2 ocmainz inhouse-2 | expt-3 Chemikalienlager Uni Mainz | Prediction 4 acd_lotusv7 |
1
|
S |
118.7 |
| 118.7 | 118.7 | 117.4 | 117.28 | 119.7 |
2
|
D |
132.8 |
| 132.8 | 132.8 | 131.2 | 131.687 | 132.6 |
3
|
D |
114.3 |
| 114.3 | 114.3 | 112.7 | 112.996 | 114.9 |
4
|
S |
154.6 |
| 154.6 | 154.6 | 152.6 | 153.595 | 153.63 |
5
|
D |
114.3 |
| 114.3 | 114.3 | 112.7 | 112.996 | 114.9 |
6
|
D |
132.8 |
| 132.8 | 132.8 | 131.2 | 131.687 | 132.6 |
7
|
S |
169.1 |
| 169.1 | 171.3 | 167.9 | 167.967 | 170.5 |
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