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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 |
58.80 |
| 57.75 |
3
|
D |
77.70 |
| 78.27 |
4
|
T |
36.70 |
| 37.31 |
5
|
D |
99.80 |
| 101.3 |
7
|
D |
83.00 |
| 85.22 |
8
|
D |
67.40 |
| 68.58 |
10
|
T |
38.59 |
| 38.96 |
11
|
D |
96.19 |
| 98.52 |
13
|
D |
78.00 |
| 77.8 |
14
|
T |
29.00 |
| 30.18 |
15
|
T |
38.80 |
| 37.79 |
16
|
S |
37.30 |
| 39.81 |
17
|
Q |
18.70 |
| 22.05 |
18
|
S |
140.60 |
| 140.59 |
19
|
D |
117.90 |
| 126.67 |
20
|
T |
37.33 |
| 32.31 |
21
|
S |
74.50 |
| 76.45 |
23
|
D |
44.40 |
| 47.9 |
24
|
T |
25.00 |
| 34.7 |
25
|
D |
74.00 |
| 80.81 |
27
|
S |
165.20 |
| 165.8 |
29
|
S |
131.20 |
| 129.7 |
30
|
D |
129.90 |
| 130.5 |
31
|
D |
128.80 |
| 128.71 |
32
|
D |
133.20 |
| 133.38 |
33
|
D |
128.80 |
| 128.71 |
34
|
D |
129.90 |
| 130.5 |
35
|
S |
58.30 |
| 48.43 |
36
|
Q |
10.48 |
| 21.79 |
37
|
S |
90.77 |
| 87.34 |
39
|
S |
210.90 |
| 211.6 |
40
|
Q |
27.80 |
| 24.5 |
42
|
T |
32.00 |
| 34.58 |
43
|
T |
33.40 |
| 33.36 |
44
|
S |
89.50 |
| 85.6 |
46
|
T |
38.90 |
| 39.26 |
48
|
D |
68.45 |
| 69.0 |
49
|
Q |
18.48 |
| 18.2 |
51
|
D |
69.10 |
| 69.73 |
52
|
Q |
19.60 |
| 18.23 |
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| Prediction 0 hose_lotusv7 |
53
|
D |
83.30 |
| 83.65 |
55
|
D |
102.50 |
| 102.4 |
56
|
T |
37.60 |
| 36.2 |
57
|
D |
80.10 |
| 78.27 |
59
|
Q |
58.20 |
| 57.75 |
60
|
D |
84.00 |
| 83.6 |
62
|
D |
101.10 |
| 97.88 |
63
|
T |
37.40 |
| 36.4 |
64
|
D |
81.50 |
| 72.65 |
66
|
Q |
57.90 |
| 56.7 |
67
|
D |
76.80 |
| 71.64 |
69
|
D |
73.10 |
| 73.57 |
70
|
Q |
18.20 |
| 19.2 |
72
|
D |
72.10 |
| 69.73 |
73
|
Q |
18.40 |
| 18.23 |
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|
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Type: 13C
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| Prediction 0 acd_lotusv7 |
1
|
Q |
57.75 |
| 58.8 |
3
|
D |
78.27 |
| 77.7 |
4
|
T |
37.31 |
| 36.7 |
5
|
D |
101.30 |
| 99.8 |
7
|
D |
85.22 |
| 83.0 |
8
|
D |
68.58 |
| 67.4 |
10
|
T |
38.96 |
| 38.59 |
11
|
D |
98.52 |
| 96.19 |
13
|
D |
77.80 |
| 78.0 |
14
|
T |
30.18 |
| 29.0 |
15
|
T |
37.79 |
| 38.8 |
16
|
S |
39.81 |
| 37.3 |
17
|
Q |
22.05 |
| 18.7 |
18
|
S |
140.59 |
| 140.6 |
19
|
D |
126.67 |
| 117.9 |
20
|
T |
32.31 |
| 37.33 |
21
|
S |
76.45 |
| 74.5 |
23
|
D |
47.90 |
| 44.4 |
24
|
T |
34.70 |
| 25.0 |
25
|
D |
80.81 |
| 74.0 |
27
|
S |
165.80 |
| 165.2 |
29
|
S |
129.70 |
| 131.2 |
30
|
D |
130.50 |
| 129.9 |
31
|
D |
128.71 |
| 128.8 |
32
|
D |
133.38 |
| 133.2 |
33
|
D |
128.71 |
| 128.8 |
34
|
D |
130.50 |
| 129.9 |
35
|
S |
48.43 |
| 58.3 |
36
|
Q |
21.79 |
| 10.48 |
37
|
S |
87.34 |
| 90.77 |
39
|
S |
211.60 |
| 210.9 |
40
|
Q |
24.50 |
| 27.8 |
42
|
T |
34.58 |
| 32.0 |
43
|
T |
33.36 |
| 33.4 |
44
|
S |
85.60 |
| 89.5 |
46
|
T |
39.26 |
| 38.9 |
48
|
D |
69.00 |
| 68.45 |
49
|
Q |
18.20 |
| 18.48 |
51
|
D |
69.73 |
| 69.1 |
52
|
Q |
18.23 |
| 19.6 |
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| Prediction 0 acd_lotusv7 |
53
|
D |
83.65 |
| 83.3 |
55
|
D |
102.40 |
| 102.5 |
56
|
T |
36.20 |
| 37.6 |
57
|
D |
78.27 |
| 80.1 |
59
|
Q |
57.75 |
| 58.2 |
60
|
D |
83.60 |
| 84.0 |
62
|
D |
97.88 |
| 101.1 |
63
|
T |
36.40 |
| 37.4 |
64
|
D |
72.65 |
| 81.5 |
66
|
Q |
56.70 |
| 57.9 |
67
|
D |
71.64 |
| 76.8 |
69
|
D |
73.57 |
| 73.1 |
70
|
Q |
19.20 |
| 18.2 |
72
|
D |
69.73 |
| 72.1 |
73
|
Q |
18.23 |
| 18.4 |
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