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Details
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This molecule with some stereoconfiguration:
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| Prediction 0 hose_lotusv7 |
1
|
S |
179.36 |
| 174.7 |
2
|
T |
34.40 |
| 33.8 |
3
|
T |
24.80 |
| 25.63 |
4
|
T |
29.19 |
| 29.52 |
5
|
T |
29.49 |
| 29.62 |
6
|
T |
29.62 |
| 29.7 |
7
|
T |
29.56 |
| 29.62 |
8
|
T |
29.27 |
| 29.42 |
9
|
T |
29.00 |
| 29.07 |
10
|
T |
29.00 |
| 29.04 |
11
|
T |
29.34 |
| 28.72 |
12
|
T |
31.89 |
| 32.04 |
13
|
T |
22.63 |
| 22.15 |
14
|
Q |
14.21 |
| 13.97 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| Prediction 0 acd_lotusv7 |
1
|
S |
174.70 |
| 179.36 |
2
D |
126.4 |
0.664 |
| 126.3 | 126.31 | 126.33 | 126.34 |
3
|
D |
129.2 |
0.789 |
| 129.1 | 129.05 | 129.13 | 129.14 |
4
|
S |
135.0 |
0.045 |
| 135.0 | 135.11 | 135.0 | 135.0 |
5
|
D |
129.2 |
0.789 |
| 129.1 | 129.05 | 129.13 | 129.14 |
6
|
D |
126.4 |
0.664 |
| 126.3 | 126.31 | 126.33 | 126.34 |
7
|
D |
33.9 |
0.217 |
| 33.9 | 33.78 | 33.9 | 33.9 |
8
|
Q |
24.2 |
1.0 |
| 24.2 | 24.12 | 24.2 | 23.85 |
9
|
Q |
24.2 |
1.0 |
| 24.2 | 24.12 | 24.2 | 23.85 |
10
|
Q |
20.9 |
0.171 |
| 21.0 | 20.94 | 20.95 | 21.01 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 dkfz spektren database | expt-1 ocmainz inhouse-2 | expt-2 sdbs | Prediction 3 hose_lotusv7 |
1
|
S |
145.47 |
| 145.9 | 145.3 | 145.89 | 145.56 |
2
|
D |
126.33 |
| 126.4 | 126.3 | 126.31 | 126.34 |
3
|
D |
129.13 |
| 129.2 | 129.1 | 129.05 | 129.14 |
4
|
S |
135.00 |
| 135.0 | 135.0 | 135.11 | 135.0 |
5
|
D |
129.13 |
| 129.2 | 129.1 | 129.05 | 129.14 |
6
|
D |
126.33 |
| 126.4 | 126.3 | 126.31 | 126.34 |
7
|
D |
33.90 |
| 33.9 | 33.9 | 33.78 | 33.9 |
8
|
Q |
24.20 |
| 24.2 | 24.2 | 24.12 | 23.85 |
9
|
Q |
24.20 |
| 24.2 | 24.2 | 24.12 | 23.85 |
10
|
Q |
20.95 |
| 20.9 | 21.0 | 20.94 | 21.01 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 dkfz spektren database | expt-1 ocmainz inhouse-2 | expt-2 sdbs | Prediction 3 acd_lotusv7 |
1
|
S |
145.56 |
| 145.9 | 145.3 | 145.89 | 145.47 |
2
|
D |
126.34 |
| 126.4 | 126.3 | 126.31 | 126.33 |
3
|
D |
129.14 |
| 129.2 | 129.1 | 129.05 | 129.13 |
4
|
S |
135.00 |
| 135.0 | 135.0 | 135.11 | 135.0 |
5
|
D |
129.14 |
| 129.2 | 129.1 | 129.05 | 129.13 |
6
|
D |
126.34 |
| 126.4 | 126.3 | 126.31 | 126.33 |
7
|
D |
33.90 |
| 33.9 | 33.9 | 33.78 | 33.9 |
8
|
Q |
23.85 |
| 24.2 | 24.2 | 24.12 | 24.2 |
9
|
Q |
23.85 |
| 24.2 | 24.2 | 24.12 | 24.2 |
10
|
Q |
21.01 |
| 20.9 | 21.0 | 20.94 | 20.95 |
|
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