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Details
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This molecule with other stereoconfigurations:
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Type: 13C
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|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| Prediction 0 hose_lotusv7 |
1
|
Q |
57.30 |
| 56.7 |
3
|
D |
77.61 |
| 78.27 |
4
|
T |
35.93 |
| 37.2 |
5
|
D |
101.80 |
| 101.76 |
7
|
D |
81.24 |
| 83.0 |
8
|
D |
68.50 |
| 70.5 |
10
|
T |
38.59 |
| 39.4 |
11
|
D |
102.10 |
| 102.1 |
13
|
D |
83.70 |
| 83.7 |
14
|
D |
69.60 |
| 69.73 |
15
|
Q |
16.29 |
| 18.23 |
17
|
D |
100.68 |
| 102.4 |
19
|
D |
82.05 |
| 83.6 |
20
|
D |
77.50 |
| 78.27 |
22
|
Q |
57.40 |
| 57.75 |
23
|
T |
35.50 |
| 37.2 |
24
|
D |
97.50 |
| 99.8 |
26
|
D |
85.40 |
| 74.52 |
27
|
T |
37.60 |
| 37.7 |
28
|
S |
139.80 |
| 140.63 |
29
|
D |
120.70 |
| 123.64 |
30
|
T |
30.10 |
| 27.49 |
31
|
D |
40.25 |
| 45.15 |
32
|
S |
175.33 |
| 172.39 |
35
|
D |
75.62 |
| 75.71 |
36
|
T |
67.77 |
| 71.22 |
38
|
S |
114.30 |
| 112.7 |
39
|
Q |
24.75 |
| 24.04 |
41
|
D |
143.80 |
| 149.39 |
42
|
S |
115.04 |
| 123.0 |
43
|
T |
28.50 |
| 35.66 |
44
|
T |
22.74 |
| 25.8 |
45
|
D |
53.10 |
| 50.57 |
46
|
S |
39.50 |
| 39.81 |
47
|
Q |
19.00 |
| 21.65 |
48
|
T |
42.06 |
| 42.6 |
49
|
D |
70.00 |
| 69.6 |
51
|
D |
56.17 |
| 50.31 |
53
|
D |
69.60 |
| 69.73 |
54
|
Q |
18.80 |
| 18.23 |
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| Prediction 0 hose_lotusv7 |
55
|
T |
36.20 |
| 36.2 |
56
|
D |
78.30 |
| 78.27 |
58
|
Q |
58.10 |
| 57.75 |
60
|
D |
69.64 |
| 71.5 |
61
|
Q |
16.78 |
| 18.2 |
63
|
D |
69.41 |
| 69.73 |
64
|
Q |
18.40 |
| 18.23 |
65
|
D |
82.30 |
| 83.6 |
67
|
D |
98.90 |
| 102.4 |
68
|
T |
32.20 |
| 37.5 |
69
|
D |
73.29 |
| 80.05 |
71
|
Q |
56.75 |
| 57.75 |
72
|
D |
83.60 |
| 83.25 |
74
|
D |
103.90 |
| 103.9 |
76
|
D |
77.06 |
| 78.18 |
77
|
T |
61.99 |
| 61.1 |
79
|
D |
70.20 |
| 71.7 |
81
|
D |
74.48 |
| 78.06 |
83
|
D |
75.52 |
| 75.19 |
85
|
D |
65.20 |
| 72.3 |
86
|
Q |
18.32 |
| 18.41 |
|
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|
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Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| Prediction 0 acd_lotusv7 |
1
|
Q |
56.70 |
| 57.3 |
3
|
D |
78.27 |
| 77.61 |
4
|
T |
37.20 |
| 35.93 |
5
|
D |
101.76 |
| 101.8 |
7
|
D |
83.00 |
| 81.24 |
8
|
D |
70.50 |
| 68.5 |
10
|
T |
39.40 |
| 38.59 |
11
|
D |
102.10 |
| 102.1 |
13
|
D |
83.70 |
| 83.7 |
14
|
D |
69.73 |
| 69.6 |
15
|
Q |
18.23 |
| 16.29 |
17
|
D |
102.40 |
| 100.68 |
19
|
D |
83.60 |
| 82.05 |
20
|
D |
78.27 |
| 77.5 |
22
|
Q |
57.75 |
| 57.4 |
23
|
T |
37.20 |
| 35.5 |
24
|
D |
99.80 |
| 97.5 |
26
|
D |
74.52 |
| 85.4 |
27
|
T |
37.70 |
| 37.6 |
28
|
S |
140.63 |
| 139.8 |
29
|
D |
123.64 |
| 120.7 |
30
|
T |
27.49 |
| 30.1 |
31
|
D |
45.15 |
| 40.25 |
32
|
S |
172.39 |
| 175.33 |
35
|
D |
75.71 |
| 75.62 |
36
|
T |
71.22 |
| 67.77 |
38
|
S |
112.70 |
| 114.3 |
39
|
Q |
24.04 |
| 24.75 |
41
|
D |
149.39 |
| 143.8 |
42
|
S |
123.00 |
| 115.04 |
43
|
T |
35.66 |
| 28.5 |
44
|
T |
25.80 |
| 22.74 |
45
|
D |
50.57 |
| 53.1 |
46
|
S |
39.81 |
| 39.5 |
47
|
Q |
21.65 |
| 19.0 |
48
|
T |
42.60 |
| 42.06 |
49
|
D |
69.60 |
| 70.0 |
51
|
D |
50.31 |
| 56.17 |
53
|
D |
69.73 |
| 69.6 |
54
|
Q |
18.23 |
| 18.8 |
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| Prediction 0 acd_lotusv7 |
55
|
T |
36.20 |
| 36.2 |
56
|
D |
78.27 |
| 78.3 |
58
|
Q |
57.75 |
| 58.1 |
60
|
D |
71.50 |
| 69.64 |
61
|
Q |
18.20 |
| 16.78 |
63
|
D |
69.73 |
| 69.41 |
64
|
Q |
18.23 |
| 18.4 |
65
|
D |
83.60 |
| 82.3 |
67
|
D |
102.40 |
| 98.9 |
68
|
T |
37.50 |
| 32.2 |
69
|
D |
80.05 |
| 73.29 |
71
|
Q |
57.75 |
| 56.75 |
72
|
D |
83.25 |
| 83.6 |
74
|
D |
103.90 |
| 103.9 |
76
|
D |
78.18 |
| 77.06 |
77
|
T |
61.10 |
| 61.99 |
79
|
D |
71.70 |
| 70.2 |
81
|
D |
78.06 |
| 74.48 |
83
|
D |
75.19 |
| 75.52 |
85
|
D |
72.30 |
| 65.2 |
86
|
Q |
18.41 |
| 18.32 |
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