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This molecule without stereoconfiguration: This molecule with other stereoconfigurations:
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ChiuZ | Prediction 1 hose_lotusv7 |
1
|
Q |
19.82 |
| 25.7 | 17.73 |
2
|
S |
131.38 |
| 131.9 | 131.9 |
3
|
D |
124.76 |
| 124.4 | 124.55 |
4
|
T |
22.94 |
| 22.8 | 22.85 |
5
|
T |
42.06 |
| 42.1 | 42.25 |
6
|
S |
73.81 |
| 73.5 | 73.34 |
7
|
D |
144.84 |
| 145.1 | 145.22 |
8
|
T |
111.74 |
| 111.7 | 111.7 |
9
|
Q |
20.12 |
| 17.7 | 25.72 |
10
|
Q |
27.63 |
| 27.9 | 27.83 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ChiuZ | Prediction 1 acd_lotusv7 |
1
|
Q |
17.73 |
| 25.7 | 19.82 |
2
|
S |
131.90 |
| 131.9 | 131.38 |
3
|
D |
124.55 |
| 124.4 | 124.76 |
4
|
T |
22.85 |
| 22.8 | 22.94 |
5
|
T |
42.25 |
| 42.1 | 42.06 |
6
|
S |
73.34 |
| 73.5 | 73.81 |
7
|
D |
145.22 |
| 145.1 | 144.84 |
8
|
T |
111.70 |
| 111.7 | 111.74 |
9
|
Q |
25.72 |
| 17.7 | 20.12 |
10
|
Q |
27.83 |
| 27.9 | 27.63 |
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