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Details
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This molecule with other stereoconfigurations:
Type: 13C 125
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| expt-0 ocmainz inhouse-2 | Prediction 1 acd_lotusv7 | Prediction 2 acd_lotusv7 | Prediction 3 hose_lotusv7 | Prediction 4 hose_lotusv7 |
1
|
S |
158.1 |
| 157.1 | 157.85 | 157.85 | 159.62 | 159.62 |
2
|
D |
116.4 |
| 115.4 | 116.07 | 116.07 | 115.88 | 115.88 |
3
|
D |
128.7 |
| 127.7 | 128.39 | 128.39 | 128.35 | 128.35 |
4
|
S |
129.9 |
| 128.0 | 129.35 | 129.35 | 129.84 | 129.84 |
5
|
D |
128.7 |
| 127.7 | 128.39 | 128.39 | 128.35 | 128.35 |
6
|
D |
116.4 |
| 115.4 | 116.07 | 116.07 | 115.88 | 115.88 |
7
|
D |
129.0 |
| 127.8 | 128.41 | 128.41 | 129.27 | 129.27 |
8
|
D |
126.8 |
| 125.6 | 126.35 | 126.35 | 127.27 | 127.27 |
9
|
S |
140.8 |
| 139.2 | 140.6 | 140.6 | 140.0 | 140.0 |
10
|
D |
105.6 |
| 104.2 | 105.17 | 105.17 | 104.9 | 104.9 |
11
|
S |
159.3 |
| 158.4 | 159.14 | 159.14 | 158.98 | 158.98 |
12
|
D |
102.6 |
| 101.7 | 102.29 | 102.29 | 102.25 | 102.25 |
13
|
S |
159.3 |
| 158.4 | 159.14 | 159.14 | 158.98 | 158.98 |
14
|
D |
105.6 |
| 104.2 | 105.17 | 105.17 | 104.9 | 104.9 |
|
|
Type: 13C Unreported
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| expt-0
| Prediction 1 acd_lotusv7 | Prediction 2 acd_lotusv7 | Prediction 3 hose_lotusv7 | Prediction 4 hose_lotusv7 |
1
|
S |
157.1 |
| 158.1 | 157.85 | 157.85 | 159.62 | 159.62 |
2
|
D |
115.4 |
| 116.4 | 116.07 | 116.07 | 115.88 | 115.88 |
3
|
D |
127.7 |
| 128.7 | 128.39 | 128.39 | 128.35 | 128.35 |
4
|
S |
128.0 |
| 129.9 | 129.35 | 129.35 | 129.84 | 129.84 |
5
|
D |
127.7 |
| 128.7 | 128.39 | 128.39 | 128.35 | 128.35 |
6
|
D |
115.4 |
| 116.4 | 116.07 | 116.07 | 115.88 | 115.88 |
7
|
D |
127.8 |
| 129.0 | 128.41 | 128.41 | 129.27 | 129.27 |
8
|
D |
125.6 |
| 126.8 | 126.35 | 126.35 | 127.27 | 127.27 |
9
|
S |
139.2 |
| 140.8 | 140.6 | 140.6 | 140.0 | 140.0 |
10
|
D |
104.2 |
| 105.6 | 105.17 | 105.17 | 104.9 | 104.9 |
11
|
S |
158.4 |
| 159.3 | 159.14 | 159.14 | 158.98 | 158.98 |
12
|
D |
101.7 |
| 102.6 | 102.29 | 102.29 | 102.25 | 102.25 |
13
|
S |
158.4 |
| 159.3 | 159.14 | 159.14 | 158.98 | 158.98 |
14
|
D |
104.2 |
| 105.6 | 105.17 | 105.17 | 104.9 | 104.9 |
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