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This molecule with some stereoconfiguration:
Type: 13C Unreported
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| expt-0 dkfz spektren database | expt-1 chemie koeln;Classics in Spectroscopy;NMReDATA | Prediction 2 acd_lotusv7 | Prediction 3 hose_lotusv7 |
1
|
D |
149.3 |
| 149.8 | 149.91 | 149.32 | 149.51 |
2
|
S |
138.5 |
| 139.1 | 138.64 | 138.67 | 138.76 |
3
|
D |
137.4 |
| 134.4 | 135.15 | 134.9 | 136.11 |
4
|
D |
125.2 |
| 123.3 | 123.35 | 123.47 | 124.39 |
5
|
D |
148.7 |
| 148.8 | 148.46 | 148.38 | 148.19 |
6
|
D |
69.2 |
| 68.8 | 68.94 | 68.59 | 69.03 |
7
|
T |
34.2 |
| 35.7 | 35.34 | 34.9 | 34.84 |
8
|
T |
22.6 |
| 22.8 | 22.53 | 22.37 | 22.67 |
9
|
T |
57.1 |
| 56.9 | 56.88 | 56.58 | 57.09 |
10
|
Q |
40.0 |
| 40.2 | 40.35 | 39.95 | 40.28 |
|
|
Type: 13C 23
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
Intensity |
| expt-0
| expt-1 chemie koeln;Classics in Spectroscopy;NMReDATA | Prediction 2 acd_lotusv7 | Prediction 3 hose_lotusv7 |
1
|
D |
149.8 |
0.578 |
| 149.3 | 149.91 | 149.32 | 149.51 |
2
|
S |
139.1 |
0.69 |
| 138.5 | 138.64 | 138.67 | 138.76 |
3
|
D |
134.4 |
0.533 |
| 137.4 | 135.15 | 134.9 | 136.11 |
4
|
D |
123.3 |
0.938 |
| 125.2 | 123.35 | 123.47 | 124.39 |
5
|
D |
148.8 |
0.873 |
| 148.7 | 148.46 | 148.38 | 148.19 |
6
|
D |
68.8 |
0.517 |
| 69.2 | 68.94 | 68.59 | 69.03 |
7
|
T |
35.7 |
0.971 |
| 34.2 | 35.34 | 34.9 | 34.84 |
8
|
T |
22.8 |
1.0 |
| 22.6 | 22.53 | 22.37 | 22.67 |
9
|
T |
56.9 |
0.875 |
| 57.1 | 56.88 | 56.58 | 57.09 |
10
|
Q |
40.2 |
0.662 |
| 40.0 | 40.35 | 39.95 | 40.28 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 dkfz spektren database | expt-1
| expt-2 chemie koeln;Classics in Spectroscopy;NMReDATA | Prediction 3 hose_lotusv7 |
1
|
D |
149.32 |
| 149.8 | 149.3 | 149.91 | 149.51 |
2
|
S |
138.67 |
| 139.1 | 138.5 | 138.64 | 138.76 |
3
|
D |
134.90 |
| 134.4 | 137.4 | 135.15 | 136.11 |
4
|
D |
123.47 |
| 123.3 | 125.2 | 123.35 | 124.39 |
5
|
D |
148.38 |
| 148.8 | 148.7 | 148.46 | 148.19 |
6
|
D |
68.59 |
| 68.8 | 69.2 | 68.94 | 69.03 |
7
|
T |
34.90 |
| 35.7 | 34.2 | 35.34 | 34.84 |
8
|
T |
22.37 |
| 22.8 | 22.6 | 22.53 | 22.67 |
9
|
T |
56.58 |
| 56.9 | 57.1 | 56.88 | 57.09 |
10
|
Q |
39.95 |
| 40.2 | 40.0 | 40.35 | 40.28 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 dkfz spektren database | expt-1
| expt-2 chemie koeln;Classics in Spectroscopy;NMReDATA | Prediction 3 acd_lotusv7 |
1
|
D |
149.51 |
| 149.8 | 149.3 | 149.91 | 149.32 |
2
|
S |
138.76 |
| 139.1 | 138.5 | 138.64 | 138.67 |
3
|
D |
136.11 |
| 134.4 | 137.4 | 135.15 | 134.9 |
4
|
D |
124.39 |
| 123.3 | 125.2 | 123.35 | 123.47 |
5
|
D |
148.19 |
| 148.8 | 148.7 | 148.46 | 148.38 |
6
|
D |
69.03 |
| 68.8 | 69.2 | 68.94 | 68.59 |
7
|
T |
34.84 |
| 35.7 | 34.2 | 35.34 | 34.9 |
8
|
T |
22.67 |
| 22.8 | 22.6 | 22.53 | 22.37 |
9
|
T |
57.09 |
| 56.9 | 57.1 | 56.88 | 56.58 |
10
|
Q |
40.28 |
| 40.2 | 40.0 | 40.35 | 39.95 |
|
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