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Details
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This molecule with other stereoconfigurations:
Type: 13C Unreported
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| Prediction 0 acd_lotusv7 | Prediction 1 hose_lotusv7 |
1
|
T |
31.2 |
| 31.3 | 31.41 |
2
|
T |
17.8 |
| 17.9 | 18.01 |
3
|
T |
41.4 |
| 41.45 | 41.57 |
4
|
S |
33.1 |
| 33.43 | 33.27 |
5
|
D |
41.8 |
| 41.75 | 41.97 |
6
|
S |
41.6 |
| 41.5 | 41.77 |
7
|
T |
26.0 |
| 25.85 | 26.21 |
8
|
D |
157.5 |
| 156.5 | 157.84 |
9
|
S |
140.5 |
| 140.7 | 140.71 |
10
|
S |
77.8 |
| 78.42 | 78.03 |
11
|
D |
192.7 |
| 192.35 | 193.0 |
12
|
D |
202.2 |
| 201.85 | 202.54 |
13
|
Q |
17.1 |
| 17.31 | 17.31 |
14
|
Q |
22.1 |
| 31.95 | 27.79 |
15
|
S |
33.1 |
| 28.37 | 27.79 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | Prediction 1 hose_lotusv7 |
1
|
T |
31.30 |
| 31.2 | 31.41 |
2
|
T |
17.90 |
| 17.8 | 18.01 |
3
|
T |
41.45 |
| 41.4 | 41.57 |
4
|
S |
33.43 |
| 33.1 | 33.27 |
5
|
D |
41.75 |
| 41.8 | 41.97 |
6
|
S |
41.50 |
| 41.6 | 41.77 |
7
|
T |
25.85 |
| 26.0 | 26.21 |
8
|
D |
156.50 |
| 157.5 | 157.84 |
9
|
S |
140.70 |
| 140.5 | 140.71 |
10
|
S |
78.42 |
| 77.8 | 78.03 |
11
|
D |
192.35 |
| 192.7 | 193.0 |
12
|
D |
201.85 |
| 202.2 | 202.54 |
13
|
Q |
17.31 |
| 17.1 | 17.31 |
14
|
Q |
31.95 |
| 22.1 | 27.79 |
15
|
Q |
28.37 |
| 33.1 | 27.79 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | Prediction 1 acd_lotusv7 |
1
|
T |
31.41 |
| 31.2 | 31.3 |
2
|
T |
18.01 |
| 17.8 | 17.9 |
3
|
T |
41.57 |
| 41.4 | 41.45 |
4
|
S |
33.27 |
| 33.1 | 33.43 |
5
|
D |
41.97 |
| 41.8 | 41.75 |
6
|
S |
41.77 |
| 41.6 | 41.5 |
7
|
T |
26.21 |
| 26.0 | 25.85 |
8
|
D |
157.84 |
| 157.5 | 156.5 |
9
|
S |
140.71 |
| 140.5 | 140.7 |
10
|
S |
78.03 |
| 77.8 | 78.42 |
11
|
D |
193.00 |
| 192.7 | 192.35 |
12
|
D |
202.54 |
| 202.2 | 201.85 |
13
|
Q |
17.31 |
| 17.1 | 17.31 |
14
|
Q |
27.79 |
| 22.1 | 31.95 |
15
|
Q |
27.79 |
| 33.1 | 28.37 |
|
|
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