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This molecule without stereoconfiguration:

This molecule with other stereoconfigurations:


Spectral Data   Additional Data   Download  
Type: 13C 100.0
Atom
Mult.(coupling const.)
Meas.
Shift
Prediction 0
acd_lotusv7
Prediction 1
hose_lotusv7
1 S 128.8 129.57128.8
2 D 131.3 129.79131.3
3 D 116.6 115.66116.6
4 D 131.3 129.79131.3
5 D 157.2 155.0158.2
6 D 116.6 115.66116.6
7 D 114.0 112.4114.0
8 T 41.7 41.6341.7
9 D 57.8 56.2957.8
10 S 129.6 130.26129.6
11 S 126.1 125.21126.1
12 D 112.7 110.6112.7
13 T 28.8 28.828.8
14 S 145.7 144.35145.7
16 T 41.2 42.4841.2
18 S 148.0 145.56148.0
20 Q 56.4 55.155.99





Spectral Data   Additional Data   Download  
Type: 1H 400.0
Atom
Mult.(coupling const.)
Meas.
Shift
2-H 7.07
3-H 6.77
4-H 7.07
6-H 6.77
7-H 6.69
8-H 3.17, 2.84
9-H 4.13
12-H 6.65
13-H 2.78
15-H
16-H 3.22, 2.93
17-H
20-H 3.83
21-H





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
hose_lotusv7
1 S 129.57 128.8128.8
2 D 129.79 131.3131.3
3 D 115.66 116.6116.6
4 D 129.79 131.3131.3
5 S 155.00 157.2158.2
6 D 115.66 116.6116.6
7 D 112.40 114.0114.0
8 T 41.63 41.741.7
9 D 56.29 57.857.8
10 S 130.26 129.6129.6
11 S 125.21 126.1126.1
12 D 110.60 112.7112.7
13 T 28.80 28.828.8
14 S 144.35 145.7145.7
16 T 42.48 41.241.2
18 S 145.56 148.0148.0
20 Q 55.10 56.455.99





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
acd_lotusv7
1 S 128.80 128.8129.57
2 D 131.30 131.3129.79
3 D 116.60 116.6115.66
4 D 131.30 131.3129.79
5 S 158.20 157.2155.0
6 D 116.60 116.6115.66
7 D 114.00 114.0112.4
8 T 41.70 41.741.63
9 D 57.80 57.856.29
10 S 129.60 129.6130.26
11 S 126.10 126.1125.21
12 D 112.70 112.7110.6
13 T 28.80 28.828.8
14 S 145.70 145.7144.35
16 T 41.20 41.242.48
18 S 148.00 148.0145.56
20 Q 55.99 56.455.1






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