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This molecule with some stereoconfiguration:


General   ocmainz inhouse-2  
Spectral Data   Additional Data   Download  
Type: 13C Unreported Double click to get resizeable window!
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 114.4 0.320876 114.2112.8112.25114.4
2 S 162.9 0.597938 162.9161.5162.2162.9
3 D 118.4 1.0 118.4116.9117.8118.4
4 D 136.7 0.914948 136.7135.2135.93136.7
5 D 120.3 0.905928 120.3118.7119.8120.3
6 D 131.7 0.610825 131.7130.2130.8131.7
7 S 173.6 0.400773 172.2172.4173.6

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Spectral Data   Additional Data   Download  
Type: 13C Double click to get resizeable window!
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
dkfz spektren database
expt-1
ocmainz inhouse-2
expt-2
ocmainz inhouse-2
Prediction 3
hose_lotusv7
1 S 112.25 114.4114.2112.8114.4
2 S 162.20 162.9162.9161.5162.9
3 D 117.80 118.4118.4116.9118.4
4 D 135.93 136.7136.7135.2136.7
5 D 119.80 120.3120.3118.7120.3
6 D 130.80 131.7131.7130.2131.7
7 S 172.40 173.6172.2173.6

Double click upper part to get resizeable window!



Spectral Data   Additional Data   Download  
Type: 13C Double click to get resizeable window!
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
dkfz spektren database
expt-1
ocmainz inhouse-2
expt-2
ocmainz inhouse-2
Prediction 3
acd_lotusv7
1 S 114.4 114.4114.2112.8112.25
2 S 162.9 162.9162.9161.5162.2
3 D 118.4 118.4118.4116.9117.8
4 D 136.7 136.7136.7135.2135.93
5 D 120.3 120.3120.3118.7119.8
6 D 131.7 131.7131.7130.2130.8
7 S 173.6 173.6172.2172.4

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