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Spectral Data   Additional Data   Download  
Type: 13C Unreported
Atom
Mult.(coupling const.)
Meas.
Shift
Prediction 0
acd_lotusv7
Prediction 1
hose_lotusv7
1 D 123.7 123.63128.0
2 D 126.1 126.13126.1
3 D 128.9 128.95128.9
4 D 129.9 129.87129.9
5 S 147.9 147.96147.85
6 S 128.2 128.15128.2
7 D 121.7 121.65121.7
8 D 150.0 149.91150.0
9 S 144.1 144.05144.1
10 Q 18.5 18.418.5





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
Prediction 1
hose_lotusv7
1 D 123.63 123.7128.0
2 D 126.13 126.1126.1
3 D 128.95 128.9128.9
4 D 129.87 129.9129.9
5 S 147.96 147.9147.85
6 S 128.15 128.2128.2
7 D 121.65 121.7121.7
8 D 149.91 150.0150.0
9 S 144.05 144.1144.1
10 Q 18.40 18.518.5





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
Prediction 1
acd_lotusv7
1 D 128.00 123.7123.63
2 D 126.10 126.1126.13
3 D 128.90 128.9128.95
4 D 129.90 129.9129.87
5 S 147.85 147.9147.96
6 S 128.20 128.2128.15
7 D 121.70 121.7121.65
8 D 150.00 150.0149.91
9 S 144.10 144.1144.05
10 Q 18.50 18.518.4





Spectral Data   Additional Data   Download  
Type: 1H Unreported
Atom
Mult.(coupling const.)
Meas.
Shift
1-H 7.985
2-H 7.559
3-H 7.705
4-H 8.110
7-H 7.215
8-H 8.775
10-H 2.691






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