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Details
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This molecule without stereoconfiguration:
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| Prediction 0 hose_lotusv7 |
1
|
Q |
18.27 |
| 18.52 |
2
|
D |
70.52 |
| 67.6 |
4
|
D |
102.75 |
| 102.9 |
6
|
D |
79.87 |
| 79.47 |
7
|
D |
75.55 |
| 74.95 |
8
|
T |
68.77 |
| 66.0 |
10
|
D |
104.97 |
| 104.9 |
12
|
D |
78.18 |
| 77.29 |
13
|
T |
62.62 |
| 62.77 |
15
|
D |
71.52 |
| 71.65 |
17
|
D |
78.32 |
| 76.3 |
19
|
D |
74.74 |
| 73.92 |
22
|
D |
106.69 |
| 105.97 |
24
|
D |
87.64 |
| 84.1 |
25
|
T |
28.58 |
| 28.4 |
26
|
T |
20.36 |
| 22.1 |
27
|
D |
36.80 |
| 35.9 |
28
|
S |
141.99 |
| 141.2 |
29
|
D |
119.70 |
| 118.5 |
30
|
T |
24.87 |
| 24.1 |
31
|
D |
43.93 |
| 43.9 |
32
|
S |
46.89 |
| 43.65 |
33
|
Q |
21.16 |
| 19.76 |
34
|
T |
47.77 |
| 48.02 |
35
|
D |
73.23 |
| 72.8 |
37
|
D |
54.77 |
| 51.05 |
38
|
S |
77.13 |
| 77.19 |
39
|
Q |
21.23 |
| 32.1 |
41
|
D |
78.26 |
| 78.6 |
43
|
T |
26.97 |
| 27.5 |
44
|
T |
42.08 |
| 42.5 |
45
|
S |
69.42 |
| 71.4 |
46
|
Q |
29.71 |
| 29.5 |
47
|
Q |
29.71 |
| 29.5 |
49
|
S |
50.33 |
| 45.4 |
50
|
Q |
20.39 |
| 19.76 |
51
|
T |
51.21 |
| 48.7 |
52
|
S |
214.71 |
| 213.8 |
54
|
S |
51.61 |
| 49.0 |
55
|
Q |
20.33 |
| 20.3 |
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| Prediction 0 hose_lotusv7 |
56
|
S |
42.28 |
| 41.9 |
57
|
Q |
27.93 |
| 27.05 |
58
|
Q |
26.80 |
| 27.05 |
59
|
D |
75.12 |
| 74.5 |
61
|
D |
76.64 |
| 73.72 |
63
|
D |
72.47 |
| 72.5 |
65
|
D |
72.43 |
| 72.7 |
67
|
D |
73.73 |
| 74.16 |
|
|
|
|
Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| Prediction 0 acd_lotusv7 |
1
|
Q |
18.52 |
| 18.27 |
2
|
D |
67.60 |
| 70.52 |
4
|
D |
102.90 |
| 102.75 |
6
|
D |
79.47 |
| 79.87 |
7
|
D |
74.95 |
| 75.55 |
8
|
T |
66.00 |
| 68.77 |
10
|
D |
104.90 |
| 104.97 |
12
|
D |
77.29 |
| 78.18 |
13
|
T |
62.77 |
| 62.62 |
15
|
D |
71.65 |
| 71.52 |
17
|
D |
76.30 |
| 78.32 |
19
|
D |
73.92 |
| 74.74 |
22
|
D |
105.97 |
| 106.69 |
24
|
D |
84.10 |
| 87.64 |
25
|
T |
28.40 |
| 28.58 |
26
|
T |
22.10 |
| 20.36 |
27
|
D |
35.90 |
| 36.8 |
28
|
S |
141.20 |
| 141.99 |
29
|
D |
118.50 |
| 119.7 |
30
|
T |
24.10 |
| 24.87 |
31
|
D |
43.90 |
| 43.93 |
32
|
S |
43.65 |
| 46.89 |
33
|
Q |
19.76 |
| 21.16 |
34
|
T |
48.02 |
| 47.77 |
35
|
D |
72.80 |
| 73.23 |
37
|
D |
51.05 |
| 54.77 |
38
|
S |
77.19 |
| 77.13 |
39
|
Q |
32.10 |
| 21.23 |
41
|
D |
78.60 |
| 78.26 |
43
|
T |
27.50 |
| 26.97 |
44
|
T |
42.50 |
| 42.08 |
45
|
S |
71.40 |
| 69.42 |
46
|
Q |
29.50 |
| 29.71 |
47
|
Q |
29.50 |
| 29.71 |
49
|
S |
45.40 |
| 50.33 |
50
|
Q |
19.76 |
| 20.39 |
51
|
T |
48.70 |
| 51.21 |
52
|
S |
213.80 |
| 214.71 |
54
|
S |
49.00 |
| 51.61 |
55
|
Q |
20.30 |
| 20.33 |
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| Prediction 0 acd_lotusv7 |
56
|
S |
41.90 |
| 42.28 |
57
|
Q |
27.05 |
| 27.93 |
58
|
Q |
27.05 |
| 26.8 |
59
|
D |
74.50 |
| 75.12 |
61
|
D |
73.72 |
| 76.64 |
63
|
D |
72.50 |
| 72.47 |
65
|
D |
72.70 |
| 72.43 |
67
|
D |
74.16 |
| 73.73 |
|
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