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This molecule with some stereoconfiguration:
Type: 13C Unreported Double click to get resizeable window!
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Atom |
Mult.(coupling const.) |
Meas. Shift |
| expt-0 ocmainz inhouse-2 | Prediction 1 acd_lotusv7 | Prediction 2 hose_lotusv7 |
1
|
D |
118.06 |
| 118.1 | 118.18 | 118.1 |
2
|
D |
118.30 |
| 118.3 | 119.43 | 119.22 |
3
|
D |
120.75 |
| 120.8 | 119.55 | 120.24 |
4
|
D |
111.29 |
| 111.3 | 111.36 | 111.2 |
5
|
S |
136.34 |
| 136.3 | 136.53 | 136.3 |
6
|
S |
127.40 |
| 127.4 | 127.38 | 127.4 |
7
|
D |
122.53 |
| 122.5 | 122.57 | 122.5 |
8
|
S |
112.60 |
| 112.6 | 112.6 | 112.6 |
9
|
T |
29.55 |
| 29.6 | 28.58 | 29.6 |
10
|
T |
42.71 |
| 42.7 | 41.79 | 42.7 |
|
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Type: 1H Unreported Double click to get resizeable window!
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|
Atom |
Mult.(coupling const.) |
Meas. Shift |
1-H
|
|
7.519 |
2-H
|
|
6.970 |
3-H
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|
7.061 |
4-H
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|
7.349 |
7-H
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|
7.128 |
9-H
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2.828 |
10-H
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|
2.766 |
11-H
|
|
2.00 |
12-H
|
|
10.800 |
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