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Details
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Type: 13C Unreported
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| expt-0 ocmainz inhouse database | Prediction 1 acd_lotusv7 | Prediction 2 hose_lotusv7 |
1
|
T |
34.85 |
| 34.9 | 34.09 | 34.9 |
2
|
S |
43.21 |
| 43.2 | 43.67 | 43.2 |
3
|
S |
71.73 |
| 71.7 | 72.58 | 71.7 |
4
|
S |
128.61 |
| 128.6 | 127.78 | 128.6 |
5
|
S |
136.28 |
| 136.3 | 139.16 | 136.3 |
6
|
D |
36.23 |
| 36.2 | 37.38 | 36.2 |
7
|
S |
46.07 |
| 46.1 | 52.69 | 46.1 |
8
|
T |
44.00 |
| 44.0 | 43.18 | 44.0 |
9
|
T |
40.70 |
| 40.7 | 41.71 | 40.7 |
10
|
T |
21.57 |
| 21.6 | 21.73 | 21.6 |
11
|
T |
33.43 |
| 33.4 | 33.98 | 33.4 |
12
|
Q |
25.05 |
| 25.1 | 20.06 | 25.1 |
13
|
S |
179.16 |
| 179.2 | 183.27 | 179.2 |
14
|
Q |
13.05 |
| 13.1 | 14.09 | 13.1 |
15
|
Q |
23.77 |
| 23.8 | 24.88 | 23.8 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse database | expt-1 ocmainz inhouse database | Prediction 2 hose_lotusv7 |
1
|
T |
34.09 |
| 34.9 | 34.85 | 34.9 |
2
|
S |
43.67 |
| 43.2 | 43.21 | 43.2 |
3
|
S |
72.58 |
| 71.7 | 71.73 | 71.7 |
4
|
S |
127.78 |
| 128.6 | 128.61 | 128.6 |
5
|
S |
139.16 |
| 136.3 | 136.28 | 136.3 |
6
|
D |
37.38 |
| 36.2 | 36.23 | 36.2 |
7
|
S |
52.69 |
| 46.1 | 46.07 | 46.1 |
8
|
T |
43.18 |
| 44.0 | 44.0 | 44.0 |
9
|
T |
41.71 |
| 40.7 | 40.7 | 40.7 |
10
|
T |
21.73 |
| 21.6 | 21.57 | 21.6 |
11
|
T |
33.98 |
| 33.4 | 33.43 | 33.4 |
12
|
Q |
20.06 |
| 25.1 | 25.05 | 25.1 |
13
|
S |
183.27 |
| 179.2 | 179.16 | 179.2 |
14
|
Q |
14.09 |
| 13.1 | 13.05 | 13.1 |
15
|
Q |
24.88 |
| 23.8 | 23.77 | 23.8 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse database | expt-1 ocmainz inhouse database | Prediction 2 acd_lotusv7 |
1
|
T |
34.9 |
| 34.9 | 34.85 | 34.09 |
2
|
S |
43.2 |
| 43.2 | 43.21 | 43.67 |
3
|
S |
71.7 |
| 71.7 | 71.73 | 72.58 |
4
|
S |
128.6 |
| 128.6 | 128.61 | 127.78 |
5
|
S |
136.3 |
| 136.3 | 136.28 | 139.16 |
6
|
D |
36.2 |
| 36.2 | 36.23 | 37.38 |
7
|
S |
46.1 |
| 46.1 | 46.07 | 52.69 |
8
|
T |
44.0 |
| 44.0 | 44.0 | 43.18 |
9
|
T |
40.7 |
| 40.7 | 40.7 | 41.71 |
10
|
T |
21.6 |
| 21.6 | 21.57 | 21.73 |
11
|
T |
33.4 |
| 33.4 | 33.43 | 33.98 |
12
|
Q |
25.1 |
| 25.1 | 25.05 | 20.06 |
13
|
S |
179.2 |
| 179.2 | 179.16 | 183.27 |
14
|
Q |
13.1 |
| 13.1 | 13.05 | 14.09 |
15
|
Q |
23.8 |
| 23.8 | 23.77 | 24.88 |
|
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