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This molecule without stereoconfiguration: This molecule with other stereoconfigurations:
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ChiuZ | Prediction 1 acd_lotusv7 | Prediction 2 hose_lotusv7 |
1
|
T |
34.0 |
| 34.6 | 35.21 | 34.63 |
2
|
T |
24.9 |
| 23.5 | 24.3 | 23.54 |
3
|
D |
75.0 |
| 73.0 | 74.1 | 73.1 |
4
|
S |
47.5 |
| 46.4 | 47.39 | 35.15 |
5
|
D |
49.6 |
| 50.4 | 50.85 | 50.44 |
6
|
T |
20.7 |
| 18.7 | 19.81 | 18.75 |
7
|
T |
33.1 |
| 32.8 | 32.54 | 32.84 |
8
|
S |
43.2 |
| 45.1 | 43.27 | 45.09 |
9
|
D |
61.7 |
| 60.3 | 59.99 | 60.34 |
10
|
S |
38.3 |
| 37.4 | 38.23 | 37.41 |
11
|
S |
199.1 |
| 199.3 | 202.06 | 199.28 |
12
|
D |
130.3 |
| 130.5 | 131.01 | 130.53 |
13
|
S |
165.0 |
| 165.0 | 165.5 | 164.93 |
14
|
S |
45.0 |
| 43.8 | 43.46 | 43.8 |
15
|
T |
26.7 |
| 27.2 | 29.8 | 27.23 |
16
|
T |
27.3 |
| 27.5 | 27.4 | 27.16 |
17
|
S |
34.1 |
| 34.0 | 34.3 | 33.4 |
18
|
D |
59.1 |
| 59.0 | 59.2 | 58.12 |
19
|
D |
39.2 |
| 39.32 | 38.1 | 39.28 |
20
|
D |
39.3 |
| 39.27 | 39.4 | 39.3 |
21
|
T |
31.1 |
| 30.9 | 31.0 | 31.51 |
22
|
T |
42.3 |
| 40.9 | 38.01 | 41.42 |
23
|
S |
180.7 |
| 180.5 | 179.0 | 181.1 |
24
|
Q |
21.8 |
| 23.8 | 24.4 | 23.84 |
25
|
Q |
17.1 |
| 13.2 | 16.84 | 13.23 |
26
|
Q |
18.9 |
| 18.4 | 18.52 | 18.41 |
27
|
Q |
20.6 |
| 20.5 | 20.6 | 20.52 |
28
|
Q |
28.9 |
| 28.9 | 29.58 | 28.89 |
29
|
Q |
17.5 |
| 17.4 | 17.6 | 17.07 |
30
|
Q |
21.5 |
| 21.2 | 21.3 | 21.41 |
31
|
S |
170.7 |
| 170.2 | 170.4 | 170.2 |
32
|
Q |
21.3 |
| 21.4 | 21.2 | 21.4 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ChiuZ | Prediction 1
| Prediction 2 hose_lotusv7 |
1
|
T |
35.21 |
| 34.6 | 34.0 | 34.63 |
2
|
T |
24.30 |
| 23.5 | 24.9 | 23.54 |
3
|
D |
74.10 |
| 73.0 | 75.0 | 73.1 |
4
|
S |
47.39 |
| 46.4 | 47.5 | 35.15 |
5
|
D |
50.85 |
| 50.4 | 49.6 | 50.44 |
6
|
T |
19.81 |
| 18.7 | 20.7 | 18.75 |
7
|
T |
32.54 |
| 32.8 | 33.1 | 32.84 |
8
|
S |
43.27 |
| 45.1 | 43.2 | 45.09 |
9
|
D |
59.99 |
| 60.3 | 61.7 | 60.34 |
10
|
S |
38.23 |
| 37.4 | 38.3 | 37.41 |
11
|
S |
202.06 |
| 199.3 | 199.1 | 199.28 |
12
|
D |
131.01 |
| 130.5 | 130.3 | 130.53 |
13
|
S |
165.50 |
| 165.0 | 165.0 | 164.93 |
14
|
S |
43.46 |
| 43.8 | 45.0 | 43.8 |
15
|
T |
29.80 |
| 27.2 | 26.7 | 27.23 |
16
|
T |
27.40 |
| 27.5 | 27.3 | 27.16 |
17
|
S |
34.30 |
| 34.0 | 34.1 | 33.4 |
18
|
D |
59.20 |
| 59.0 | 59.1 | 58.12 |
19
|
D |
38.10 |
| 39.32 | 39.2 | 39.28 |
20
|
D |
39.40 |
| 39.27 | 39.3 | 39.3 |
21
|
T |
31.00 |
| 30.9 | 31.1 | 31.51 |
22
|
T |
38.01 |
| 40.9 | 42.3 | 41.42 |
23
|
S |
179.00 |
| 180.5 | 180.7 | 181.1 |
24
|
Q |
24.40 |
| 23.8 | 21.8 | 23.84 |
25
|
Q |
16.84 |
| 13.2 | 17.1 | 13.23 |
26
|
Q |
18.52 |
| 18.4 | 18.9 | 18.41 |
27
|
Q |
20.60 |
| 20.5 | 20.6 | 20.52 |
28
|
Q |
29.58 |
| 28.9 | 28.9 | 28.89 |
29
|
Q |
17.60 |
| 17.4 | 17.5 | 17.07 |
30
|
Q |
21.30 |
| 21.2 | 21.5 | 21.41 |
31
|
S |
170.40 |
| 170.2 | 170.7 | 170.2 |
32
|
Q |
21.20 |
| 21.4 | 21.3 | 21.4 |
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ChiuZ | Prediction 1
| Prediction 2 acd_lotusv7 |
1
|
T |
34.63 |
| 34.6 | 34.0 | 35.21 |
2
|
T |
23.54 |
| 23.5 | 24.9 | 24.3 |
3
|
D |
73.10 |
| 73.0 | 75.0 | 74.1 |
4
|
S |
35.15 |
| 46.4 | 47.5 | 47.39 |
5
|
D |
50.44 |
| 50.4 | 49.6 | 50.85 |
6
|
T |
18.75 |
| 18.7 | 20.7 | 19.81 |
7
|
T |
32.84 |
| 32.8 | 33.1 | 32.54 |
8
|
S |
45.09 |
| 45.1 | 43.2 | 43.27 |
9
|
D |
60.34 |
| 60.3 | 61.7 | 59.99 |
10
|
S |
37.41 |
| 37.4 | 38.3 | 38.23 |
11
|
S |
199.28 |
| 199.3 | 199.1 | 202.06 |
12
|
D |
130.53 |
| 130.5 | 130.3 | 131.01 |
13
|
S |
164.93 |
| 165.0 | 165.0 | 165.5 |
14
|
S |
43.80 |
| 43.8 | 45.0 | 43.46 |
15
|
T |
27.23 |
| 27.2 | 26.7 | 29.8 |
16
|
T |
27.16 |
| 27.5 | 27.3 | 27.4 |
17
|
S |
33.40 |
| 34.0 | 34.1 | 34.3 |
18
|
D |
58.12 |
| 59.0 | 59.1 | 59.2 |
19
|
D |
39.28 |
| 39.32 | 39.2 | 38.1 |
20
|
D |
39.30 |
| 39.27 | 39.3 | 39.4 |
21
|
T |
31.51 |
| 30.9 | 31.1 | 31.0 |
22
|
T |
41.42 |
| 40.9 | 42.3 | 38.01 |
23
|
S |
181.10 |
| 180.5 | 180.7 | 179.0 |
24
|
Q |
23.84 |
| 23.8 | 21.8 | 24.4 |
25
|
Q |
13.23 |
| 13.2 | 17.1 | 16.84 |
26
|
Q |
18.41 |
| 18.4 | 18.9 | 18.52 |
27
|
Q |
20.52 |
| 20.5 | 20.6 | 20.6 |
28
|
Q |
28.89 |
| 28.9 | 28.9 | 29.58 |
29
|
Q |
17.07 |
| 17.4 | 17.5 | 17.6 |
30
|
Q |
21.41 |
| 21.2 | 21.5 | 21.3 |
31
|
S |
170.20 |
| 170.2 | 170.7 | 170.4 |
32
|
Q |
21.40 |
| 21.4 | 21.3 | 21.2 |
|
|
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