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This molecule with some stereoconfiguration:


Spectral Data   Additional Data   Download  
Type: 1H 60
Atom
Mult.(coupling const.)
Meas.
Shift
1-H 1.43
4-H 4.40
5-H
6-H





Spectral Data   Additional Data   Download  
Type: 13C 23
Atom
Mult.(coupling const.)
Meas.
Shift
Intensity
expt-0
ocmainz inhouse-2
Prediction 1
acd_lotusv7
Prediction 2
hose_lotusv7
1 Q 21.1 0.937 19.920.1521.1
2 S 178.2 0.644 176.8177.45178.2
4 D 67.5 1.0 66.066.5567.5





Spectral Data   Additional Data   Download  
Type: 13C Unreported
Atom
Mult.(coupling const.)
Meas.
Shift
expt-0
dkfz spektren database
Prediction 1
acd_lotusv7
Prediction 2
hose_lotusv7
1 Q 19.9 21.120.1521.1
2 S 176.8 178.2177.45178.2
4 D 66.0 67.566.5567.5





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
expt-1
dkfz spektren database
Prediction 2
hose_lotusv7
1 Q 20.15 19.921.121.1
2 S 177.45 176.8178.2178.2
4 D 66.55 66.067.567.5





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
expt-1
dkfz spektren database
Prediction 2
acd_lotusv7
1 Q 21.1 19.921.120.15
2 S 178.2 176.8178.2177.45
4 D 67.5 66.067.566.55






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