|
Search Results
|
|
|
|
You did not do a search!
|
|
|
|
|
|
|
|
Bookmarks
|
|
|
|
You could bookmark structures if you were logged in!
|
|
|
|
|
|
|
Details
|
|
|
|
This molecule without stereoconfiguration: This molecule with other stereoconfigurations:
Type: 13C 100
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| expt-0
| Prediction 1 acd_lotusv7 | Prediction 2 hose_lotusv7 |
1
|
S |
167.8 |
| 167.8 | 167.1 | 167.8 |
2
|
T |
27.0 |
| 27.0 | 27.0 | 27.0 |
4
|
S |
59.2 |
| 59.2 | 59.2 | 59.2 |
5
|
T |
46.0 |
| 46.0 | 46.0 | 46.0 |
6
|
T |
53.5 |
| 53.5 | 53.5 | 53.5 |
7
|
T |
48.1 |
| 48.1 | 48.1 | 48.1 |
8
|
D |
45.2 |
| 45.2 | 45.2 | 45.2 |
9
|
Q |
20.2 |
| 20.2 | 20.2 | 20.2 |
10
|
S |
103.1 |
| 103.1 | 103.1 | 103.1 |
11
|
S |
167.1 |
| 167.1 | 167.8 | 167.1 |
12
|
Q |
51.5 |
| 51.5 | 51.5 | 51.5 |
13
|
D |
71.0 |
| 71.0 | 71.0 | 71.0 |
14
|
D |
29.2 |
| 29.2 | 29.2 | 29.2 |
15
|
D |
58.9 |
| 58.9 | 58.9 | 58.9 |
16
|
S |
136.2 |
| 136.2 | 136.2 | 136.2 |
17
|
D |
113.3 |
| 113.3 | 113.3 | 113.3 |
18
|
D |
121.9 |
| 121.9 | 121.9 | 121.9 |
19
|
D |
110.3 |
| 110.3 | 110.3 | 110.3 |
20
|
S |
144.4 |
| 144.4 | 144.4 | 144.4 |
21
|
S |
132.4 |
| 132.4 | 132.4 | 132.4 |
|
|
Type: 13C 100
|
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| expt-0
| Prediction 1 acd_lotusv7 | Prediction 2 hose_lotusv7 |
1
|
S |
167.8 |
| 167.8 | 167.1 | 167.8 |
2
|
T |
27.0 |
| 27.0 | 27.0 | 27.0 |
4
|
S |
59.2 |
| 59.2 | 59.2 | 59.2 |
5
|
T |
46.0 |
| 46.0 | 46.0 | 46.0 |
6
|
T |
53.5 |
| 53.5 | 53.5 | 53.5 |
7
|
T |
48.1 |
| 48.1 | 48.1 | 48.1 |
8
|
D |
45.2 |
| 45.2 | 45.2 | 45.2 |
9
|
Q |
20.2 |
| 20.2 | 20.2 | 20.2 |
10
|
S |
103.1 |
| 103.1 | 103.1 | 103.1 |
11
|
S |
167.1 |
| 167.1 | 167.8 | 167.1 |
12
|
Q |
51.5 |
| 51.5 | 51.5 | 51.5 |
13
|
D |
71.0 |
| 71.0 | 71.0 | 71.0 |
14
|
D |
29.2 |
| 29.2 | 29.2 | 29.2 |
15
|
D |
58.9 |
| 58.9 | 58.9 | 58.9 |
16
|
S |
136.2 |
| 136.2 | 136.2 | 136.2 |
17
|
D |
113.3 |
| 113.3 | 113.3 | 113.3 |
18
|
D |
121.9 |
| 121.9 | 121.9 | 121.9 |
19
|
D |
110.3 |
| 110.3 | 110.3 | 110.3 |
20
|
S |
144.4 |
| 144.4 | 144.4 | 144.4 |
21
|
S |
132.4 |
| 132.4 | 132.4 | 132.4 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0
| expt-1
| Prediction 2 hose_lotusv7 |
1
|
S |
167.1 |
| 167.8 | 167.8 | 167.8 |
2
|
T |
27.0 |
| 27.0 | 27.0 | 27.0 |
3
|
Q |
55.5 |
| 55.76 |
4
|
S |
59.2 |
| 59.2 | 59.2 | 59.2 |
5
|
T |
46.0 |
| 46.0 | 46.0 | 46.0 |
6
|
T |
53.5 |
| 53.5 | 53.5 | 53.5 |
7
|
T |
48.1 |
| 48.1 | 48.1 | 48.1 |
8
|
D |
45.2 |
| 45.2 | 45.2 | 45.2 |
9
|
Q |
20.2 |
| 20.2 | 20.2 | 20.2 |
10
|
S |
103.1 |
| 103.1 | 103.1 | 103.1 |
11
|
S |
167.8 |
| 167.1 | 167.1 | 167.1 |
12
|
Q |
51.5 |
| 51.5 | 51.5 | 51.5 |
13
|
D |
71.0 |
| 71.0 | 71.0 | 71.0 |
14
|
D |
29.2 |
| 29.2 | 29.2 | 29.2 |
15
|
D |
58.9 |
| 58.9 | 58.9 | 58.9 |
16
|
S |
136.2 |
| 136.2 | 136.2 | 136.2 |
17
|
D |
113.3 |
| 113.3 | 113.3 | 113.3 |
18
|
D |
121.9 |
| 121.9 | 121.9 | 121.9 |
19
|
D |
110.3 |
| 110.3 | 110.3 | 110.3 |
20
|
S |
144.4 |
| 144.4 | 144.4 | 144.4 |
21
|
S |
132.4 |
| 132.4 | 132.4 | 132.4 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0
| expt-1
| Prediction 2 acd_lotusv7 |
1
|
S |
167.80 |
| 167.8 | 167.8 | 167.1 |
2
|
T |
27.00 |
| 27.0 | 27.0 | 27.0 |
3
|
Q |
55.76 |
| 55.5 |
4
|
S |
59.20 |
| 59.2 | 59.2 | 59.2 |
5
|
T |
46.00 |
| 46.0 | 46.0 | 46.0 |
6
|
T |
53.50 |
| 53.5 | 53.5 | 53.5 |
7
|
T |
48.10 |
| 48.1 | 48.1 | 48.1 |
8
|
D |
45.20 |
| 45.2 | 45.2 | 45.2 |
9
|
Q |
20.20 |
| 20.2 | 20.2 | 20.2 |
10
|
S |
103.10 |
| 103.1 | 103.1 | 103.1 |
11
|
S |
167.10 |
| 167.1 | 167.1 | 167.8 |
12
|
Q |
51.50 |
| 51.5 | 51.5 | 51.5 |
13
|
D |
71.00 |
| 71.0 | 71.0 | 71.0 |
14
|
D |
29.20 |
| 29.2 | 29.2 | 29.2 |
15
|
D |
58.90 |
| 58.9 | 58.9 | 58.9 |
16
|
S |
136.20 |
| 136.2 | 136.2 | 136.2 |
17
|
D |
113.30 |
| 113.3 | 113.3 | 113.3 |
18
|
D |
121.90 |
| 121.9 | 121.9 | 121.9 |
19
|
D |
110.30 |
| 110.3 | 110.3 | 110.3 |
20
|
S |
144.40 |
| 144.4 | 144.4 | 144.4 |
21
|
S |
132.40 |
| 132.4 | 132.4 | 132.4 |
|
|
Report incorrect data
Copy molecule link
|
|
|
|
|
|
|
|