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This molecule without stereoconfiguration:


Spectral Data   Additional Data   Download  
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





Spectral Data   Additional Data   Download  
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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