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Details
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This molecule with some stereoconfiguration:
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | expt-1 sdbs | Prediction 2 hose_lotusv7 |
1
|
D |
118.18 |
| 118.1 | 118.06 | 118.1 |
2
|
D |
119.43 |
| 118.3 | 118.3 | 119.22 |
3
|
D |
119.55 |
| 120.8 | 120.75 | 120.24 |
4
|
D |
111.36 |
| 111.3 | 111.29 | 111.2 |
5
|
S |
136.53 |
| 136.3 | 136.34 | 136.3 |
6
|
S |
127.38 |
| 127.4 | 127.4 | 127.4 |
7
|
D |
122.57 |
| 122.5 | 122.53 | 122.5 |
8
|
S |
112.60 |
| 112.6 | 112.6 | 112.6 |
9
|
T |
28.58 |
| 29.6 | 29.55 | 29.6 |
10
|
T |
41.79 |
| 42.7 | 42.71 | 42.7 |
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Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | expt-1 sdbs | Prediction 2 acd_lotusv7 |
1
|
D |
118.10 |
| 118.1 | 118.06 | 118.18 |
2
|
D |
119.22 |
| 118.3 | 118.3 | 119.43 |
3
|
D |
120.24 |
| 120.8 | 120.75 | 119.55 |
4
|
D |
111.20 |
| 111.3 | 111.29 | 111.36 |
5
|
S |
136.30 |
| 136.3 | 136.34 | 136.53 |
6
|
S |
127.40 |
| 127.4 | 127.4 | 127.38 |
7
|
D |
122.50 |
| 122.5 | 122.53 | 122.57 |
8
|
S |
112.60 |
| 112.6 | 112.6 | 112.6 |
9
|
T |
29.60 |
| 29.6 | 29.55 | 28.58 |
10
|
T |
42.70 |
| 42.7 | 42.71 | 41.79 |
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