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This molecule with some stereoconfiguration:


General   ocmainz inhouse-2  
Spectral Data   Additional Data   Download  
Type: 13C Unreported
Atom
Mult.(coupling const.)
Meas.
Shift
Intensity
expt-0
ocmainz inhouse-2
expt-1
ocmainz inhouse-2
Prediction 2
acd_lotusv7
Prediction 3
hose_lotusv7
1 S 112.8 0.433 112.8112.4112.8112.8
2 S 154.5 0.673 154.5154.5154.5154.5
3 D 114.9 1.0 114.1114.7118.96114.9
4 D 123.9 0.962 123.9123.6123.9123.9
5 S 149.5 0.658 149.5149.2149.5149.5
6 D 117.9 0.951 117.9117.5117.9117.9
7 S 172.0 0.458 172.0172.0172.0172.0





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
expt-1
dkfz spektren database
expt-2
ocmainz inhouse-2
Prediction 3
hose_lotusv7
1 S 112.80 112.8112.8112.4112.8
2 S 154.50 154.5154.5154.5154.5
3 D 118.96 114.1114.9114.7114.9
4 D 123.90 123.9123.9123.6123.9
5 S 149.50 149.5149.5149.2149.5
6 D 117.90 117.9117.9117.5117.9
7 S 172.00 172.0172.0172.0172.0





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
expt-1
dkfz spektren database
expt-2
ocmainz inhouse-2
Prediction 3
acd_lotusv7
1 S 112.8 112.8112.8112.4112.8
2 S 154.5 154.5154.5154.5154.5
3 D 114.9 114.1114.9114.7118.96
4 D 123.9 123.9123.9123.6123.9
5 S 149.5 149.5149.5149.2149.5
6 D 117.9 117.9117.9117.5117.9
7 S 172.0 172.0172.0172.0172.0





Spectral Data   Additional Data   Download  
Type: 1H Unreported
Atom
Mult.(coupling const.)
Meas.
Shift
3-H 6.829
4-H 6.988
6-H 7.209
8-H 10.600
9-H 10.600
11-H 10.600






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