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Details
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This molecule with some stereoconfiguration:
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Type: 13C
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|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| Prediction 0 hose_lotusv7 |
1
|
Q |
22.30 |
| 22.4 |
2
|
D |
25.40 |
| 24.05 |
3
|
Q |
22.30 |
| 22.4 |
4
|
T |
40.50 |
| 40.24 |
5
|
D |
55.17 |
| 51.75 |
7
|
S |
171.77 |
| 171.0 |
9
|
D |
58.95 |
| 58.44 |
10
|
D |
29.98 |
| 30.36 |
11
|
Q |
19.51 |
| 18.3 |
12
|
Q |
18.73 |
| 18.3 |
14
|
S |
168.70 |
| 169.03 |
16
|
T |
42.70 |
| 42.77 |
18
|
S |
170.07 |
| 172.74 |
20
|
T |
43.36 |
| 42.77 |
22
|
S |
172.03 |
| 171.9 |
24
|
D |
61.48 |
| 59.9 |
25
|
T |
29.50 |
| 28.9 |
26
|
T |
24.21 |
| 24.51 |
27
|
T |
47.20 |
| 47.15 |
29
|
S |
171.90 |
| 171.23 |
31
|
D |
54.40 |
| 51.94 |
32
|
T |
36.61 |
| 39.26 |
33
|
S |
127.29 |
| 128.95 |
34
|
D |
130.98 |
| 130.49 |
35
|
D |
116.38 |
| 115.0 |
36
|
S |
157.98 |
| 155.8 |
38
|
D |
116.38 |
| 115.0 |
39
|
D |
130.98 |
| 130.49 |
41
|
S |
172.55 |
| 169.6 |
43
|
D |
56.83 |
| 54.38 |
44
|
T |
38.24 |
| 34.9 |
45
|
S |
127.78 |
| 127.9 |
46
|
D |
131.65 |
| 129.7 |
47
|
D |
116.10 |
| 115.0 |
48
|
S |
157.68 |
| 155.8 |
50
|
D |
116.10 |
| 115.0 |
51
|
D |
131.65 |
| 129.7 |
53
|
S |
171.70 |
| 172.0 |
55
|
D |
54.99 |
| 54.15 |
56
|
T |
36.51 |
| 36.61 |
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| Prediction 0 hose_lotusv7 |
57
|
S |
128.59 |
| 127.9 |
58
|
D |
130.47 |
| 129.7 |
59
|
D |
115.59 |
| 115.0 |
60
|
S |
156.53 |
| 155.8 |
62
|
D |
115.59 |
| 115.0 |
63
|
D |
130.47 |
| 129.7 |
65
|
S |
170.97 |
| 170.26 |
67
|
D |
57.89 |
| 55.09 |
68
|
T |
63.40 |
| 61.54 |
71
|
S |
172.49 |
| 172.18 |
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Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| Prediction 0 acd_lotusv7 |
1
|
Q |
22.40 |
| 22.3 |
2
|
D |
24.05 |
| 25.4 |
3
|
Q |
22.40 |
| 22.3 |
4
|
T |
40.24 |
| 40.5 |
5
|
D |
51.75 |
| 55.17 |
7
|
S |
171.00 |
| 171.77 |
9
|
D |
58.44 |
| 58.95 |
10
|
D |
30.36 |
| 29.98 |
11
|
Q |
18.30 |
| 19.51 |
12
|
Q |
18.30 |
| 18.73 |
14
|
S |
169.03 |
| 168.7 |
16
|
T |
42.77 |
| 42.7 |
18
|
S |
172.74 |
| 170.07 |
20
|
T |
42.77 |
| 43.36 |
22
|
S |
171.90 |
| 172.03 |
24
|
D |
59.90 |
| 61.48 |
25
|
T |
28.90 |
| 29.5 |
26
|
T |
24.51 |
| 24.21 |
27
|
T |
47.15 |
| 47.2 |
29
|
S |
171.23 |
| 171.9 |
31
|
D |
51.94 |
| 54.4 |
32
|
T |
39.26 |
| 36.61 |
33
|
S |
128.95 |
| 127.29 |
34
|
D |
130.49 |
| 130.98 |
35
|
D |
115.00 |
| 116.38 |
36
|
S |
155.80 |
| 157.98 |
38
|
D |
115.00 |
| 116.38 |
39
|
D |
130.49 |
| 130.98 |
41
|
S |
169.60 |
| 172.55 |
43
|
D |
54.38 |
| 56.83 |
44
|
T |
34.90 |
| 38.24 |
45
|
S |
127.90 |
| 127.78 |
46
|
D |
129.70 |
| 131.65 |
47
|
D |
115.00 |
| 116.1 |
48
|
S |
155.80 |
| 157.68 |
50
|
D |
115.00 |
| 116.1 |
51
|
D |
129.70 |
| 131.65 |
53
|
S |
172.00 |
| 171.7 |
55
|
D |
54.15 |
| 54.99 |
56
|
T |
36.61 |
| 36.51 |
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| Prediction 0 acd_lotusv7 |
57
|
S |
127.90 |
| 128.59 |
58
|
D |
129.70 |
| 130.47 |
59
|
D |
115.00 |
| 115.59 |
60
|
S |
155.80 |
| 156.53 |
62
|
D |
115.00 |
| 115.59 |
63
|
D |
129.70 |
| 130.47 |
65
|
S |
170.26 |
| 170.97 |
67
|
D |
55.09 |
| 57.89 |
68
|
T |
61.54 |
| 63.4 |
71
|
S |
172.18 |
| 172.49 |
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