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This molecule with some stereoconfiguration:


General   acd_lotusv7/   hose_lotusv7/  
Spectral Data   Additional Data   Download  
Type: 13C 500
Atom
Mult.(coupling const.)
Meas.
Shift
Intensity
Prediction 0
acd_lotusv7
Prediction 1
acd_lotusv7
Prediction 2
hose_lotusv7
Prediction 3
hose_lotusv7
10 Q 22.60 0.95 22.5322.5322.622.6
9 S 147.33 0.79 145.72147.71147.33147.33
8 Q 22.66 0.88 23.3920.9224.7824.78
7 Q 26.90 0.97 25.6426.6324.7824.78
6 D 47.78 1.0 47.7247.7247.7847.78
5 D 119.38 0.97 119.05119.05119.38119.38
4 T 35.58 0.88 27.1131.9735.5835.58
3 S 38.96 0.68 42.2142.4538.9638.96
2 D 73.54 0.99 68.3971.6473.5473.54
1 D 48.24 1.0 47.747.748.2448.24





Spectral Data   Additional Data   Download  
Type: 1H 500
Atom
Mult.(coupling const.)
Meas.
Shift
Intensity
11-H
10-H 1.73 0.47
8-H 1.08 1.0
7-H 1.35 0.99
6-H 1.97 0.15
5-H 5.37 0.09
4-H 2.45, 1.32 0.03;0.15
2-H 4.46 0.34
1-H 2.29 0.04






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