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This molecule without stereoconfiguration: This molecule with other stereoconfigurations:
Type: 13C 100.0
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| Prediction 0 acd_lotusv7 | Prediction 1 hose_lotusv7 |
1
|
S |
128.8 |
| 129.57 | 128.8 |
2
|
D |
131.3 |
| 129.79 | 131.3 |
3
|
D |
116.6 |
| 115.66 | 116.6 |
4
|
D |
131.3 |
| 129.79 | 131.3 |
5
|
D |
157.2 |
| 155.0 | 158.2 |
6
|
D |
116.6 |
| 115.66 | 116.6 |
7
|
D |
114.0 |
| 112.4 | 114.0 |
8
|
T |
41.7 |
| 41.63 | 41.7 |
9
|
D |
57.8 |
| 56.29 | 57.8 |
10
|
S |
129.6 |
| 130.26 | 129.6 |
11
|
S |
126.1 |
| 125.21 | 126.1 |
12
|
D |
112.7 |
| 110.6 | 112.7 |
13
|
T |
28.8 |
| 28.8 | 28.8 |
14
|
S |
145.7 |
| 144.35 | 145.7 |
16
|
T |
41.2 |
| 42.48 | 41.2 |
18
|
S |
148.0 |
| 145.56 | 148.0 |
20
|
Q |
56.4 |
| 55.1 | 55.99 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0
| Prediction 1 hose_lotusv7 |
1
|
S |
129.57 |
| 128.8 | 128.8 |
2
|
D |
129.79 |
| 131.3 | 131.3 |
3
|
D |
115.66 |
| 116.6 | 116.6 |
4
|
D |
129.79 |
| 131.3 | 131.3 |
5
|
S |
155.00 |
| 157.2 | 158.2 |
6
|
D |
115.66 |
| 116.6 | 116.6 |
7
|
D |
112.40 |
| 114.0 | 114.0 |
8
|
T |
41.63 |
| 41.7 | 41.7 |
9
|
D |
56.29 |
| 57.8 | 57.8 |
10
|
S |
130.26 |
| 129.6 | 129.6 |
11
|
S |
125.21 |
| 126.1 | 126.1 |
12
|
D |
110.60 |
| 112.7 | 112.7 |
13
|
T |
28.80 |
| 28.8 | 28.8 |
14
|
S |
144.35 |
| 145.7 | 145.7 |
16
|
T |
42.48 |
| 41.2 | 41.2 |
18
|
S |
145.56 |
| 148.0 | 148.0 |
20
|
Q |
55.10 |
| 56.4 | 55.99 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0
| Prediction 1 acd_lotusv7 |
1
|
S |
128.80 |
| 128.8 | 129.57 |
2
|
D |
131.30 |
| 131.3 | 129.79 |
3
|
D |
116.60 |
| 116.6 | 115.66 |
4
|
D |
131.30 |
| 131.3 | 129.79 |
5
|
S |
158.20 |
| 157.2 | 155.0 |
6
|
D |
116.60 |
| 116.6 | 115.66 |
7
|
D |
114.00 |
| 114.0 | 112.4 |
8
|
T |
41.70 |
| 41.7 | 41.63 |
9
|
D |
57.80 |
| 57.8 | 56.29 |
10
|
S |
129.60 |
| 129.6 | 130.26 |
11
|
S |
126.10 |
| 126.1 | 125.21 |
12
|
D |
112.70 |
| 112.7 | 110.6 |
13
|
T |
28.80 |
| 28.8 | 28.8 |
14
|
S |
145.70 |
| 145.7 | 144.35 |
16
|
T |
41.20 |
| 41.2 | 42.48 |
18
|
S |
148.00 |
| 148.0 | 145.56 |
20
|
Q |
55.99 |
| 56.4 | 55.1 |
|
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