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This molecule with some stereoconfiguration:
13C Spectrum | 20201179
Rating: 10 |
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | Prediction 1 hose_lotusv7 |
1
|
D |
109.22 |
| 104.0 | 104.0 |
2
|
S |
147.43 |
| 152.3 | 152.3 |
3
|
S |
183.32 |
| 179.3 | 179.3 |
4
|
D |
124.97 |
| 117.5 | 117.5 |
5
|
S |
150.83 |
| 158.9 | 158.9 |
6
|
S |
127.44 |
| 126.0 | 126.0 |
7
|
T |
36.49 |
| 39.2 | 39.2 |
8
|
S |
79.45 |
| 74.2 | 74.2 |
9
|
S |
155.58 |
| 151.5 | 151.5 |
10
|
S |
114.49 |
| 110.9 | 110.9 |
11
|
T |
72.73 |
| 72.9 | 72.9 |
12
|
S |
157.80 |
| 157.7 | 157.7 |
13
|
D |
130.11 |
| 130.5 | 130.5 |
14
|
D |
102.41 |
| 102.8 | 102.8 |
15
|
S |
163.05 |
| 162.1 | 162.1 |
16
|
D |
109.71 |
| 110.8 | 110.8 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | Prediction 1 acd_lotusv7 |
1
|
D |
104.0 |
| 104.0 | 109.22 |
2
|
S |
152.3 |
| 152.3 | 147.43 |
3
|
S |
179.3 |
| 179.3 | 183.32 |
4
|
D |
117.5 |
| 117.5 | 124.97 |
5
|
S |
158.9 |
| 158.9 | 150.83 |
6
|
S |
126.0 |
| 126.0 | 127.44 |
7
|
T |
39.2 |
| 39.2 | 36.49 |
8
|
S |
74.2 |
| 74.2 | 79.45 |
9
|
S |
151.5 |
| 151.5 | 155.58 |
10
|
S |
110.9 |
| 110.9 | 114.49 |
11
|
T |
72.9 |
| 72.9 | 72.73 |
12
|
S |
157.7 |
| 157.7 | 157.8 |
13
|
D |
130.5 |
| 130.5 | 130.11 |
14
|
D |
102.8 |
| 102.8 | 102.41 |
15
|
S |
162.1 |
| 162.1 | 163.05 |
16
|
D |
110.8 |
| 110.8 | 109.71 |
|
|
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