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This molecule without stereoconfiguration:

This molecule with other stereoconfigurations:


Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
Prediction 0
hose_lotusv7
1 Q 14.30 13.97
2 T 24.20 22.15
3 T 33.60 32.04
4 T 29.24 28.72
5 T 29.47 29.04
6 T 29.48 29.07
7 T 29.39 29.7
8 T 29.23 29.78
9 T 29.54 29.8
10 T 24.91 30.1
11 T 34.53 35.03
12 S 173.24 173.5
15 D 73.47 73.95
16 D 99.49 100.6
18 D 80.92 83.12
19 D 68.88 69.62
20 Q 19.30 18.11
22 D 98.75 103.29
24 D 80.22 78.67
25 D 73.45 69.4
27 D 77.07 73.4
29 D 72.54 69.1
30 Q 17.15 17.6
32 D 104.39 101.32
34 D 82.47 73.08
35 T 35.45 33.66
36 T 25.30 24.97
37 T 32.40 31.77
38 T 23.11 21.7
39 Q 14.25 13.5
40 T 34.18 34.46
41 T 24.96 25.14
42 T 28.23 28.54
43 T 28.63 29.66
44 T 27.88 28.62
45 T 29.39 29.78
46 T 28.60 29.76
47 T 24.68 26.03
48 T 34.50 33.34
49 S 173.26 173.4
Atom
Mult.(coupling const.)
Prediction
Shift
Prediction 0
hose_lotusv7
52 D 73.86 73.95
53 D 69.82 72.73
56 D 69.02 69.62
57 Q 19.33 18.11
58 D 81.32 83.12
60 D 101.49 100.6
62 D 67.79 69.6
63 Q 17.99 17.7
64 D 76.01 73.05
66 S 173.02 173.5
68 T 35.93 36.62
69 T 18.09 18.66
70 Q 13.68 13.71
71 D 72.72 71.6
73 D 80.01 78.2
75 D 105.84 106.39
77 D 77.73 78.77
78 T 61.88 62.69
80 D 70.74 71.7
82 D 77.47 78.37
84 D 75.30 76.39
86 D 70.08 72.84





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
Prediction 0
acd_lotusv7
1 Q 13.97 14.3
2 T 22.15 24.2
3 T 32.04 33.6
4 T 28.72 29.24
5 T 29.04 29.47
6 T 29.07 29.48
7 T 29.70 29.39
8 T 29.78 29.23
9 T 29.80 29.54
10 T 30.10 24.91
11 T 35.03 34.53
12 S 173.50 173.24
15 D 73.95 73.47
16 D 100.60 99.49
18 D 83.12 80.92
19 D 69.62 68.88
20 Q 18.11 19.3
22 D 103.29 98.75
24 D 78.67 80.22
25 D 69.40 73.45
27 D 73.40 77.07
29 D 69.10 72.54
30 Q 17.60 17.15
32 D 101.32 104.39
34 D 73.08 82.47
35 T 33.66 35.45
36 T 24.97 25.3
37 T 31.77 32.4
38 T 21.70 23.11
39 Q 13.50 14.25
40 T 34.46 34.18
41 T 25.14 24.96
42 T 28.54 28.23
43 T 29.66 28.63
44 T 28.62 27.88
45 T 29.78 29.39
46 T 29.76 28.6
47 T 26.03 24.68
48 T 33.34 34.5
49 S 173.40 173.26
Atom
Mult.(coupling const.)
Prediction
Shift
Prediction 0
acd_lotusv7
52 D 73.95 73.86
53 D 72.73 69.82
56 D 69.62 69.02
57 Q 18.11 19.33
58 D 83.12 81.32
60 D 100.60 101.49
62 D 69.60 67.79
63 Q 17.70 17.99
64 D 73.05 76.01
66 S 173.50 173.02
68 T 36.62 35.93
69 T 18.66 18.09
70 Q 13.71 13.68
71 D 71.60 72.72
73 D 78.20 80.01
75 D 106.39 105.84
77 D 78.77 77.73
78 T 62.69 61.88
80 D 71.70 70.74
82 D 78.37 77.47
84 D 76.39 75.3
86 D 72.84 70.08






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