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This molecule with some stereoconfiguration:
Type: 13C Unreported Double click to get resizeable window!
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| expt-0 dkfz spektren database | expt-1
| expt-2 ChiuZ | Prediction 3
| Prediction 4 acd_lotusv7 | Prediction 5 hose_lotusv7 |
1
|
S |
57.0 |
| 57.2 | 57.7 | 57.7 | 57.2 | 57.49 | 57.41 |
2
|
S |
214.7 |
| 216.9 | 219.1 | 219.8 | 217.3 | 218.4 | 217.67 |
3
|
T |
43.2 |
| 42.9 | 43.2 | 43.3 | 43.4 | 43.39 | 43.17 |
4
|
D |
43.1 |
| 43.0 | 43.3 | 43.0 | 42.6 | 43.55 | 43.11 |
5
|
T |
27.4 |
| 27.0 | 27.2 | 27.0 | 27.0 | 27.19 | 27.16 |
6
|
T |
30.1 |
| 29.8 | 30.3 | 29.9 | 29.8 | 30.06 | 30.04 |
7
|
S |
46.6 |
| 46.4 | 46.8 | 46.8 | 46.1 | 46.7 | 46.67 |
8
|
Q |
19.5 |
| 19.1 | 19.8 | 18.1 | 19.4 | 19.21 | 19.4 |
9
|
Q |
20.0 |
| 19.7 | 19.2 | 19.8 | 19.4 | 19.8 | 19.4 |
10
|
Q |
9.7 |
| 9.2 | 9.3 | 9.3 | 9.2 | 9.36 | 9.39 |
|
Double click upper part to get resizeable window!
|
Type: 13C Unreported Double click to get resizeable window!
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| expt-0 dkfz spektren database | expt-1
| expt-2 ChiuZ | Prediction 3
| Prediction 4 acd_lotusv7 | Prediction 5 hose_lotusv7 |
1
|
S |
57.7 |
| 57.2 | 57.0 | 57.7 | 57.2 | 57.49 | 57.41 |
2
|
S |
219.1 |
| 216.9 | 214.7 | 219.8 | 217.3 | 218.4 | 217.67 |
3
|
T |
43.2 |
| 42.9 | 43.2 | 43.3 | 43.4 | 43.39 | 43.17 |
4
|
D |
43.3 |
| 43.0 | 43.1 | 43.0 | 42.6 | 43.55 | 43.11 |
5
|
T |
27.2 |
| 27.0 | 27.4 | 27.0 | 27.0 | 27.19 | 27.16 |
6
|
T |
30.3 |
| 29.8 | 30.1 | 29.9 | 29.8 | 30.06 | 30.04 |
7
|
S |
46.8 |
| 46.4 | 46.6 | 46.8 | 46.1 | 46.7 | 46.67 |
8
|
Q |
19.8 |
| 19.1 | 19.5 | 18.1 | 19.4 | 19.21 | 19.4 |
9
|
Q |
19.2 |
| 19.7 | 20.0 | 19.8 | 19.4 | 19.8 | 19.4 |
10
|
Q |
9.3 |
| 9.2 | 9.7 | 9.3 | 9.2 | 9.36 | 9.39 |
|
Double click upper part to get resizeable window!
|
Type: 13C Double click to get resizeable window!
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 dkfz spektren database | expt-1
| expt-2
| expt-3 ChiuZ | Prediction 4 acd_lotusv7 | Prediction 5 hose_lotusv7 |
1
|
S |
57.2 |
| 57.2 | 57.7 | 57.0 | 57.7 | 57.49 | 57.41 |
2
|
S |
217.3 |
| 216.9 | 219.1 | 214.7 | 219.8 | 218.4 | 217.67 |
3
|
T |
43.4 |
| 42.9 | 43.2 | 43.2 | 43.3 | 43.39 | 43.17 |
4
|
D |
42.6 |
| 43.0 | 43.3 | 43.1 | 43.0 | 43.55 | 43.11 |
5
|
T |
27.0 |
| 27.0 | 27.2 | 27.4 | 27.0 | 27.19 | 27.16 |
6
|
T |
29.8 |
| 29.8 | 30.3 | 30.1 | 29.9 | 30.06 | 30.04 |
7
|
S |
46.1 |
| 46.4 | 46.8 | 46.6 | 46.8 | 46.7 | 46.67 |
8
|
Q |
19.4 |
| 19.1 | 19.8 | 19.5 | 18.1 | 19.21 | 19.4 |
9
|
Q |
19.4 |
| 19.7 | 19.2 | 20.0 | 19.8 | 19.8 | 19.4 |
10
|
Q |
9.2 |
| 9.2 | 9.3 | 9.7 | 9.3 | 9.36 | 9.39 |
|
Double click upper part to get resizeable window!
|
Type: 13C Unreported Double click to get resizeable window!
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
Intensity |
| expt-0
| expt-1
| expt-2 ChiuZ | Prediction 3
| Prediction 4 acd_lotusv7 | Prediction 5 hose_lotusv7 |
1
|
S |
57.2 |
0.229277 |
| 57.7 | 57.0 | 57.7 | 57.2 | 57.49 | 57.41 |
2
|
S |
216.9 |
0.15873 |
| 219.1 | 214.7 | 219.8 | 217.3 | 218.4 | 217.67 |
3
|
T |
42.9 |
0.952381 |
| 43.2 | 43.2 | 43.3 | 43.4 | 43.39 | 43.17 |
4
|
D |
43.0 |
0.811287 |
| 43.3 | 43.1 | 43.0 | 42.6 | 43.55 | 43.11 |
5
|
T |
27.0 |
1.0 |
| 27.2 | 27.4 | 27.0 | 27.0 | 27.19 | 27.16 |
6
|
T |
29.8 |
0.918871 |
| 30.3 | 30.1 | 29.9 | 29.8 | 30.06 | 30.04 |
7
|
S |
46.4 |
0.35097 |
| 46.8 | 46.6 | 46.8 | 46.1 | 46.7 | 46.67 |
8
|
Q |
19.1 |
0.657848 |
| 19.8 | 19.5 | 18.1 | 19.4 | 19.21 | 19.4 |
9
|
Q |
19.7 |
0.511464 |
| 19.2 | 20.0 | 19.8 | 19.4 | 19.8 | 19.4 |
10
|
Q |
9.2 |
0.675485 |
| 9.3 | 9.7 | 9.3 | 9.2 | 9.36 | 9.39 |
|
Double click upper part to get resizeable window!
|
Type: 13C Double click to get resizeable window!
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 dkfz spektren database | expt-1
| expt-2
| expt-3 ChiuZ | Prediction 4
| Prediction 5 hose_lotusv7 |
1
|
S |
57.49 |
| 57.2 | 57.7 | 57.0 | 57.7 | 57.2 | 57.41 |
2
|
S |
218.40 |
| 216.9 | 219.1 | 214.7 | 219.8 | 217.3 | 217.67 |
3
|
T |
43.39 |
| 42.9 | 43.2 | 43.2 | 43.3 | 43.4 | 43.17 |
4
|
D |
43.55 |
| 43.0 | 43.3 | 43.1 | 43.0 | 42.6 | 43.11 |
5
|
T |
27.19 |
| 27.0 | 27.2 | 27.4 | 27.0 | 27.0 | 27.16 |
6
|
T |
30.06 |
| 29.8 | 30.3 | 30.1 | 29.9 | 29.8 | 30.04 |
7
|
S |
46.70 |
| 46.4 | 46.8 | 46.6 | 46.8 | 46.1 | 46.67 |
8
|
Q |
19.21 |
| 19.1 | 19.8 | 19.5 | 18.1 | 19.4 | 19.4 |
9
|
Q |
19.80 |
| 19.7 | 19.2 | 20.0 | 19.8 | 19.4 | 19.4 |
10
|
Q |
9.36 |
| 9.2 | 9.3 | 9.7 | 9.3 | 9.2 | 9.39 |
|
Double click upper part to get resizeable window!
|
Type: 13C Double click to get resizeable window!
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 dkfz spektren database | expt-1
| expt-2
| expt-3 ChiuZ | Prediction 4
| Prediction 5 acd_lotusv7 |
1
|
S |
57.41 |
| 57.2 | 57.7 | 57.0 | 57.7 | 57.2 | 57.49 |
2
|
S |
217.67 |
| 216.9 | 219.1 | 214.7 | 219.8 | 217.3 | 218.4 |
3
|
T |
43.17 |
| 42.9 | 43.2 | 43.2 | 43.3 | 43.4 | 43.39 |
4
|
D |
43.11 |
| 43.0 | 43.3 | 43.1 | 43.0 | 42.6 | 43.55 |
5
|
T |
27.16 |
| 27.0 | 27.2 | 27.4 | 27.0 | 27.0 | 27.19 |
6
|
T |
30.04 |
| 29.8 | 30.3 | 30.1 | 29.9 | 29.8 | 30.06 |
7
|
S |
46.67 |
| 46.4 | 46.8 | 46.6 | 46.8 | 46.1 | 46.7 |
8
|
Q |
19.40 |
| 19.1 | 19.8 | 19.5 | 18.1 | 19.4 | 19.21 |
9
|
Q |
19.40 |
| 19.7 | 19.2 | 20.0 | 19.8 | 19.4 | 19.8 |
10
|
Q |
9.39 |
| 9.2 | 9.3 | 9.7 | 9.3 | 9.2 | 9.36 |
|
Double click upper part to get resizeable window!
|
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