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Details
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This molecule with other stereoconfigurations:
Type: 13C 150.0
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|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| expt-0 dkfz spektren database | Prediction 1 acd_lotusv7 | Prediction 2 acd_lotusv7 | Prediction 3 hose_lotusv7 | Prediction 4 hose_lotusv7 |
1
|
T |
59.3928 |
| 59.0 | 58.65 | 58.65 | 58.5 | 58.5 |
2
|
D |
123.2670 |
| 124.2 | 124.9 | 124.9 | 125.0 | 125.0 |
3
|
S |
139.7760 |
| 138.6 | 137.1 | 137.1 | 138.0 | 138.0 |
4
|
T |
39.5283 |
| 39.7 | 39.69 | 39.69 | 37.65 | 37.65 |
5
|
T |
26.3571 |
| 26.6 | 26.7 | 26.7 | 26.63 | 26.63 |
6
|
D |
123.8530 |
| 124.0 | 124.65 | 124.65 | 124.33 | 124.33 |
7
|
S |
131.7470 |
| 131.5 | 131.19 | 131.19 | 130.53 | 130.53 |
8
|
Q |
25.6889 |
| 17.6 | 17.4 | 17.4 | 17.45 | 17.45 |
9
|
Q |
16.2661 |
| 16.2 | 16.05 | 16.05 | 17.53 | 17.53 |
10
|
Q |
17.6909 |
| 25.7 | 25.43 | 25.43 | 25.32 | 25.32 |
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Type: 13C Unreported
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|
Atom |
Mult.(coupling const.) |
Meas. Shift |
Intensity |
| expt-0 Chemikalienlager Uni Mainz | Prediction 1 acd_lotusv7 | Prediction 2 acd_lotusv7 | Prediction 3 hose_lotusv7 | Prediction 4 hose_lotusv7 |
1
|
T |
59.0 |
0.798 |
| 59.3928 | 58.65 | 58.65 | 58.5 | 58.5 |
2
|
D |
124.2 |
0.63 |
| 123.267 | 124.9 | 124.9 | 125.0 | 125.0 |
3
|
S |
138.6 |
0.368 |
| 139.776 | 137.1 | 137.1 | 138.0 | 138.0 |
4
|
T |
39.7 |
0.75 |
| 39.5283 | 39.69 | 39.69 | 37.65 | 37.65 |
5
|
T |
26.6 |
0.741 |
| 26.3571 | 26.7 | 26.7 | 26.63 | 26.63 |
6
|
D |
124.0 |
1.0 |
| 123.853 | 124.65 | 124.65 | 124.33 | 124.33 |
7
|
S |
131.5 |
0.35 |
| 131.747 | 131.19 | 131.19 | 130.53 | 130.53 |
8
|
Q |
16.2 |
0.545 |
| 16.2661 | 16.05 | 16.05 | 17.53 | 17.53 |
9
|
Q |
17.6 |
0.494 |
| 25.6889 | 17.4 | 17.4 | 17.45 | 17.45 |
10
|
Q |
25.7 |
0.787 |
| 17.6909 | 25.43 | 25.43 | 25.32 | 25.32 |
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