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This molecule with other stereoconfigurations:


Spectral Data   Additional Data   Download  
Type: 1H Unreported
Atom
Mult.(coupling const.)
Meas.
Shift
3-H 5.72
4-H 4.50
5-H 4.03
7-H 5.82
9-H 4.20
10-H 5.03
11-H 3.99
12-H 3.79
13-H 4.72
20-H
21-H 3.86
22-H
23-H 3.66
24-H
29-H 4.50
31-H 3.10
32-H 3.33
33-H 3.20
34-H 3.06
36-H 4.62
38-H
39-H
40-H
41-H
42-H 6.36 (H 89)
43-H 7.68 (H 90)
45-H
46-H
48-H 6.81
49-H 7.42
51-H 8.20
52-H 7.60
53-H 7.70
54-H
55-H
56-H 6.21 (H 91)
57-H 7.49 (H 92)
59-H 7.0
62-H 6.69
63-H 6.90
Atom
Mult.(coupling const.)
Meas.
Shift
64-H 4.19
68-H
69-H
70-H
71-H 3.93
72-H
73-H
74-H
75-H
76-H
78-H 3.81
79-H
80-H 5.92 (H 93)
81-H 7.27 (H 94)
83-H
84-H
86-H 6.76
87-H 7.20
88-H





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
Prediction 0
hose_lotusv7
2 S 103.90 107.91
3 D 80.25 79.6
4 D 73.70 75.6
5 D 84.65 82.56
7 D 93.30 101.54
9 D 72.40 76.0
10 D 70.20 67.56
11 D 79.40 76.5
12 D 81.50 73.28
13 T 65.95 68.0
15 S 168.50 166.64
18 S 167.30 165.61
21 T 63.20 63.48
23 T 62.10 62.4
26 S 168.20 168.3
29 D 104.50 105.28
31 D 74.90 73.95
32 D 70.90 70.2
33 D 78.00 78.0
34 D 75.50 74.18
36 D 105.45 105.23
38 D 78.50 78.77
39 D 71.70 71.7
40 D 78.50 78.37
41 D 75.30 75.59
42 D 114.90 116.29
43 D 147.00 145.54
44 S 127.20 124.93
45 D 131.20 130.2
46 D 116.90 115.95
47 S 161.35 159.62
48 D 116.90 115.95
49 D 131.20 130.2
50 S 131.10 130.18
51 S 131.10 129.56
52 D 129.90 128.71
53 D 134.75 133.38
54 D 129.90 128.71
55 S 131.10 129.56
56 D 115.10 114.9
Atom
Mult.(coupling const.)
Prediction
Shift
Prediction 0
hose_lotusv7
57 D 147.00 146.59
58 S 127.50 127.53
59 D 111.65 111.81
60 S 149.35 148.87
61 S 150.80 149.24
62 D 116.50 115.45
63 D 124.25 123.82
64 T 64.00 62.9
66 S 168.90 166.33
71 T 63.15 62.69
78 Q 56.35 55.7
80 D 114.80 114.2
81 D 146.30 145.0
82 S 127.10 124.93
83 D 131.15 130.2
84 D 116.80 115.95
85 S 161.15 159.62
86 D 116.80 115.95
87 D 131.15 130.2





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
Prediction 0
acd_lotusv7
2 S 107.91 103.9
3 D 79.60 80.25
4 D 75.60 73.7
5 D 82.56 84.65
7 D 101.54 93.3
9 D 76.00 72.4
10 D 67.56 70.2
11 D 76.50 79.4
12 D 73.28 81.5
13 T 68.00 65.95
15 S 166.64 168.5
18 S 165.61 167.3
21 T 63.48 63.2
23 T 62.40 62.1
26 S 168.30 168.2
29 D 105.28 104.5
31 D 73.95 74.9
32 D 70.20 70.9
33 D 78.00 78.0
34 D 74.18 75.5
36 D 105.23 105.45
38 D 78.77 78.5
39 D 71.70 71.7
40 D 78.37 78.5
41 D 75.59 75.3
42 D 116.29 114.9
43 D 145.54 147.0
44 S 124.93 127.2
45 D 130.20 131.2
46 D 115.95 116.9
47 S 159.62 161.35
48 D 115.95 116.9
49 D 130.20 131.2
50 S 130.18 131.1
51 D 129.56 131.1
52 D 128.71 129.9
53 D 133.38 134.75
54 D 128.71 129.9
55 D 129.56 131.1
56 D 114.90 115.1
Atom
Mult.(coupling const.)
Prediction
Shift
Prediction 0
acd_lotusv7
57 D 146.59 147.0
58 S 127.53 127.5
59 D 111.81 111.65
60 S 148.87 149.35
61 S 149.24 150.8
62 D 115.45 116.5
63 D 123.82 124.25
64 T 62.90 64.0
66 S 166.33 168.9
71 T 62.69 63.15
78 Q 55.70 56.35
80 D 114.20 114.8
81 D 145.00 146.3
82 S 124.93 127.1
83 D 130.20 131.15
84 D 115.95 116.8
85 S 159.62 161.15
86 D 115.95 116.8
87 D 130.20 131.15






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