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This molecule with some stereoconfiguration:
Type: 13C Double click to get resizeable window!
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | Prediction 1 hose_lotusv7 |
1
|
D |
107.77 |
| 107.5 | 107.5 |
2
|
S |
153.54 |
| 153.6 | 153.55 |
3
|
S |
141.60 |
| 141.6 | 141.6 |
4
|
S |
151.08 |
| 151.1 | 150.85 |
5
|
S |
125.77 |
| 125.7 | 125.7 |
6
|
S |
134.47 |
| 134.5 | 134.5 |
7
|
S |
136.62 |
| 137.2 | 137.2 |
8
|
S |
151.47 |
| 152.9 | 151.0 |
9
|
D |
52.10 |
| 52.9 | 52.5 |
10
|
T |
37.43 |
| 36.2 | 36.7 |
11
|
T |
29.83 |
| 30.0 | 30.0 |
12
|
D |
136.10 |
| 135.8 | 135.6 |
13
|
D |
112.93 |
| 113.2 | 112.47 |
14
|
S |
164.08 |
| 164.1 | 164.1 |
15
|
S |
178.77 |
| 179.6 | 179.55 |
16
|
D |
130.68 |
| 130.5 | 130.6 |
19
|
Q |
56.26 |
| 56.1 | 56.3 |
23
|
Q |
61.32 |
| 61.5 | 61.53 |
24
|
Q |
61.18 |
| 61.3 | 61.3 |
25
|
Q |
56.22 |
| 56.4 | 56.23 |
27
|
S |
168.20 |
| 170.3 | 169.9 |
29
|
Q |
22.90 |
| 22.6 | 22.85 |
|
Double click upper part to get resizeable window!
|
Type: 13C Double click to get resizeable window!
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse-2 | Prediction 1 acd_lotusv7 |
1
|
D |
107.50 |
| 107.5 | 107.77 |
2
|
S |
153.55 |
| 153.6 | 153.54 |
3
|
S |
141.60 |
| 141.6 | 141.6 |
4
|
S |
150.85 |
| 151.1 | 151.08 |
5
|
S |
125.70 |
| 125.7 | 125.77 |
6
|
S |
134.50 |
| 134.5 | 134.47 |
7
|
S |
137.20 |
| 137.2 | 136.62 |
8
|
S |
151.00 |
| 152.9 | 151.47 |
9
|
D |
52.50 |
| 52.9 | 52.1 |
10
|
T |
36.70 |
| 36.2 | 37.43 |
11
|
T |
30.00 |
| 30.0 | 29.83 |
12
|
D |
135.60 |
| 135.8 | 136.1 |
13
|
D |
112.47 |
| 113.2 | 112.93 |
14
|
S |
164.10 |
| 164.1 | 164.08 |
15
|
S |
179.55 |
| 179.6 | 178.77 |
16
|
D |
130.60 |
| 130.5 | 130.68 |
19
|
Q |
56.30 |
| 56.1 | 56.26 |
23
|
Q |
61.53 |
| 61.5 | 61.32 |
24
|
Q |
61.30 |
| 61.3 | 61.18 |
25
|
Q |
56.23 |
| 56.4 | 56.22 |
27
|
S |
169.90 |
| 170.3 | 168.2 |
29
|
Q |
22.85 |
| 22.6 | 22.9 |
|
Double click upper part to get resizeable window!
|
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