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Details
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This molecule with some stereoconfiguration:
Type: 13C 100.0 Double click to get resizeable window!
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| Prediction 0 acd_lotusv7 | Prediction 1 hose_lotusv7 |
1
|
S |
129.6 |
| 127.7 | 129.6 |
2
|
S |
119.9 |
| 119.7 | 119.9 |
3
|
S |
143.9 |
| 144.4 | 143.9 |
4
|
S |
149.2 |
| 149.9 | 149.35 |
5
|
D |
110.8 |
| 111.5 | 110.8 |
6
|
D |
118.7 |
| 119.5 | 118.7 |
7
|
S |
125.4 |
| 126.0 | 125.4 |
8
|
T |
38.1 |
| 36.0 | 38.1 |
9
|
D |
53.8 |
| 53.6 | 53.8 |
10
|
S |
130.0 |
| 128.3 | 130.0 |
11
|
S |
130.1 |
| 129.2 | 130.1 |
13
|
T |
42.5 |
| 41.6 | 42.5 |
14
|
T |
29.0 |
| 26.8 | 29.0 |
15
|
S |
141.8 |
| 142.8 | 141.8 |
16
|
D |
111.5 |
| 111.2 | 111.5 |
17
|
S |
151.2 |
| 152.5 | 151.2 |
21
|
Q |
55.7 |
| 56.06 | 55.85 |
22
|
Q |
61.9 |
| 61.9 | 62.0 |
23
|
Q |
55.9 |
| 55.7 | 55.67 |
|
Double click upper part to get resizeable window!
|
Type: 1H 400.0 Double click to get resizeable window!
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
5-H
|
|
6.78 |
6-H
|
|
6.73 |
8-H
|
|
2.50, 2.70 |
9-H
|
|
3.58 |
12-H
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|
|
13-H
|
|
2.94, 3.27 |
14-H
|
|
2.86, 2.94 |
16-H
|
|
6.65 |
21-H
|
|
3.84 |
22-H
|
|
3.65 |
23-H
|
|
3.83 |
24-H
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|
|
|
Double click upper part to get resizeable window!
|
Type: 13C Double click to get resizeable window!
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0
| Prediction 1 hose_lotusv7 |
1
|
S |
127.70 |
| 129.6 | 129.6 |
2
|
S |
119.70 |
| 119.9 | 119.9 |
3
|
S |
144.40 |
| 143.9 | 143.9 |
4
|
S |
149.90 |
| 149.2 | 149.35 |
5
|
D |
111.50 |
| 110.8 | 110.8 |
6
|
D |
119.50 |
| 118.7 | 118.7 |
7
|
S |
126.00 |
| 125.4 | 125.4 |
8
|
T |
36.00 |
| 38.1 | 38.1 |
9
|
D |
53.60 |
| 53.8 | 53.8 |
10
|
S |
128.30 |
| 130.0 | 130.0 |
11
|
S |
129.20 |
| 130.1 | 130.1 |
13
|
T |
41.60 |
| 42.5 | 42.5 |
14
|
T |
26.80 |
| 29.0 | 29.0 |
15
|
S |
142.80 |
| 141.8 | 141.8 |
16
|
D |
111.20 |
| 111.5 | 111.5 |
17
|
S |
152.50 |
| 151.2 | 151.2 |
21
|
Q |
56.06 |
| 55.7 | 55.85 |
22
|
Q |
61.90 |
| 61.9 | 62.0 |
23
|
Q |
55.70 |
| 55.9 | 55.67 |
|
Double click upper part to get resizeable window!
|
Type: 13C Double click to get resizeable window!
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0
| Prediction 1 acd_lotusv7 |
1
|
S |
129.60 |
| 129.6 | 127.7 |
2
|
S |
119.90 |
| 119.9 | 119.7 |
3
|
S |
143.90 |
| 143.9 | 144.4 |
4
|
S |
149.35 |
| 149.2 | 149.9 |
5
|
D |
110.80 |
| 110.8 | 111.5 |
6
|
D |
118.70 |
| 118.7 | 119.5 |
7
|
S |
125.40 |
| 125.4 | 126.0 |
8
|
T |
38.10 |
| 38.1 | 36.0 |
9
|
D |
53.80 |
| 53.8 | 53.6 |
10
|
S |
130.00 |
| 130.0 | 128.3 |
11
|
S |
130.10 |
| 130.1 | 129.2 |
13
|
T |
42.50 |
| 42.5 | 41.6 |
14
|
T |
29.00 |
| 29.0 | 26.8 |
15
|
S |
141.80 |
| 141.8 | 142.8 |
16
|
D |
111.50 |
| 111.5 | 111.2 |
17
|
S |
151.20 |
| 151.2 | 152.5 |
21
|
Q |
55.85 |
| 55.7 | 56.06 |
22
|
Q |
62.00 |
| 61.9 | 61.9 |
23
|
Q |
55.67 |
| 55.9 | 55.7 |
|
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|
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