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This molecule without stereoconfiguration:


Spectral Data   Additional Data   Download  
Type: 13C 125
Atom
Mult.(coupling const.)
Meas.
Shift
Prediction 0
acd_lotusv7
Prediction 1
hose_lotusv7
1 S 163.4 165.69163.8
2 S 106.1 106.1106.75
3 S 161.3 161.3161.7
4 D 95.1 95.195.35
5 S 102.4 102.4102.85
6 S 157.9 157.9157.9
7 S 196.0 196.0196.0
8 T 71.3 71.371.3
13 T 21.1 20.6621.35
14 D 121.3 121.58123.01
15 S 132.8 130.7132.34
16 Q 25.7 19.9317.8
17 Q 17.7 19.7525.6
18 S 126.5 127.5126.5
19 D 129.5 129.5129.5
20 D 110.1 110.1110.1
21 S 156.9 156.9156.9
22 S 130.6 129.03130.6
23 D 126.8 126.8126.8
25 Q 55.4 55.555.0
26 T 28.4 27.9928.4
27 D 122.0 122.72122.0
28 S 135.7 132.89132.5
29 Q 25.7 19.9617.1
30 Q 17.8 20.2725.2
31 D 50.6 50.650.6





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
hose_lotusv7
1 S 165.69 163.4163.8
2 S 106.10 106.1106.75
3 S 161.30 161.3161.7
4 D 95.10 95.195.35
5 S 102.40 102.4102.85
6 S 157.90 157.9157.9
7 S 196.00 196.0196.0
8 T 71.30 71.371.3
13 T 20.66 21.121.35
14 D 121.58 121.3123.01
15 S 130.70 132.8132.34
16 Q 19.93 25.717.8
17 Q 19.75 17.725.6
18 S 127.50 126.5126.5
19 D 129.50 129.5129.5
20 D 110.10 110.1110.1
21 S 156.90 156.9156.9
22 S 129.03 130.6130.6
23 D 126.80 126.8126.8
25 Q 55.50 55.455.0
26 T 27.99 28.428.4
27 D 122.72 122.0122.0
28 S 132.89 135.7132.5
29 Q 19.96 25.717.1
30 Q 20.27 17.825.2
31 D 50.60 50.650.6





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
acd_lotusv7
1 S 163.80 163.4165.69
2 S 106.75 106.1106.1
3 S 161.70 161.3161.3
4 D 95.35 95.195.1
5 S 102.85 102.4102.4
6 S 157.90 157.9157.9
7 S 196.00 196.0196.0
8 T 71.30 71.371.3
13 T 21.35 21.120.66
14 D 123.01 121.3121.58
15 S 132.34 132.8130.7
16 Q 17.80 25.719.93
17 Q 25.60 17.719.75
18 S 126.50 126.5127.5
19 D 129.50 129.5129.5
20 D 110.10 110.1110.1
21 S 156.90 156.9156.9
22 S 130.60 130.6129.03
23 D 126.80 126.8126.8
25 Q 55.00 55.455.5
26 T 28.40 28.427.99
27 D 122.00 122.0122.72
28 S 132.50 135.7132.89
29 Q 17.10 25.719.96
30 Q 25.20 17.820.27
31 D 50.60 50.650.6






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