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This molecule with some stereoconfiguration:


Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
Prediction 0
hose_lotusv7
1 Q 21.3 21.01
2 S 169.9 169.84
5 D 73.4 79.17
6 D 48.7 41.28
7 D 37.5 46.1
8 T 26.1 21.81
9 S 149.2 156.97
11 D 141.3 141.21
12 D 108.5 109.96
13 S 126.6 131.65
14 S 72.0 70.2
15 Q 25.0 25.04
17 S 55.8 52.48
18 Q 16.5 17.45
19 S 211.8 209.92
21 T 35.7 35.5
22 T 40.0 36.11
23 S 39.1 38.9
24 Q 30.2 26.75
25 Q 25.2 26.75
26 S 83.2 75.9
28 D 75.5 70.1
30 S 170.4 169.8
31 Q 21.7 20.7





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
Prediction 0
acd_lotusv7
1 Q 21.01 21.3
2 S 169.84 169.9
5 D 79.17 73.4
6 D 41.28 48.7
7 D 46.10 37.5
8 T 21.81 26.1
9 S 156.97 149.2
11 D 141.21 141.3
12 D 109.96 108.5
13 S 131.65 126.6
14 S 70.20 72.0
15 Q 25.04 25.0
17 S 52.48 55.8
18 Q 17.45 16.5
19 S 209.92 211.8
21 T 35.50 35.7
22 T 36.11 40.0
23 S 38.90 39.1
24 Q 26.75 30.2
25 Q 26.75 25.2
26 S 75.90 83.2
28 D 70.10 75.5
30 S 169.80 170.4
31 Q 20.70 21.7






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