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This molecule with some stereoconfiguration:


General   Chemikalienlager Uni Mainz/Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO)   ocmainz inhouse-2  
Spectral Data   Additional Data   Download  
Type: 13C 23
Atom
Mult.(coupling const.)
Meas.
Shift
Intensity
expt-0
ocmainz inhouse-2
expt-1
ocmainz inhouse-2
expt-2
Chemikalienlager Uni Mainz
Prediction 3
acd_lotusv7
Prediction 4
hose_lotusv7
1 S 118.7 0.247 118.7117.4117.28119.7118.7
2 D 132.8 1.0 132.8131.2131.687132.6132.8
3 D 114.3 0.889 114.3112.7112.996114.9114.3
4 S 154.6 0.35 154.6152.6153.595153.63154.6
5 D 114.3 0.889 114.3112.7112.996114.9114.3
6 D 132.8 1.0 132.8131.2131.687132.6132.8
7 S 169.1 0.254 171.3167.9167.967170.5169.1





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
dkfz spektren database
expt-1
ocmainz inhouse-2
expt-2
ocmainz inhouse-2
expt-3
Chemikalienlager Uni Mainz
Prediction 4
hose_lotusv7
1 S 119.70 118.7118.7117.4117.28118.7
2 D 132.60 132.8132.8131.2131.687132.8
3 D 114.90 114.3114.3112.7112.996114.3
4 S 153.63 154.6154.6152.6153.595154.6
5 D 114.90 114.3114.3112.7112.996114.3
6 D 132.60 132.8132.8131.2131.687132.8
7 S 170.50 169.1171.3167.9167.967169.1





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
dkfz spektren database
expt-1
ocmainz inhouse-2
expt-2
ocmainz inhouse-2
expt-3
Chemikalienlager Uni Mainz
Prediction 4
acd_lotusv7
1 S 118.7 118.7118.7117.4117.28119.7
2 D 132.8 132.8132.8131.2131.687132.6
3 D 114.3 114.3114.3112.7112.996114.9
4 S 154.6 154.6154.6152.6153.595153.63
5 D 114.3 114.3114.3112.7112.996114.9
6 D 132.8 132.8132.8131.2131.687132.6
7 S 169.1 169.1171.3167.9167.967170.5






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