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This molecule with some stereoconfiguration:


Spectral Data   Additional Data   Download  
Type: 1H 600.0
Atom
Mult.(coupling const.)
Meas.
Shift
2-H t (7.5,7.5);t 2.36
3-H m (7.5,7.5,7.5);m (7.5) 1.63
4-H m (7.5);m (7.5) 1.25
5-H m;m 1.25
6-H m;m 1.25
7-H m;m 1.25
8-H m;m 1.25
9-H m;m 1.25
10-H m;m 1.25
11-H m;m 1.25
12-H m;m 1.25
13-H m (6.9);m 1.25
14-H t (6.9);t;t 0.88
15-H





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
Prediction 0
hose_lotusv7
1 S 179.36 174.7
2 T 34.40 33.8
3 T 24.80 25.63
4 T 29.19 29.52
5 T 29.49 29.62
6 T 29.62 29.7
7 T 29.56 29.62
8 T 29.27 29.42
9 T 29.00 29.07
10 T 29.00 29.04
11 T 29.34 28.72
12 T 31.89 32.04
13 T 22.63 22.15
14 Q 14.21 13.97





Spectral Data   Additional Data   Download  
Type: 13C
2
Atom
Mult.(coupling const.)
Prediction
Shift
Prediction 0
acd_lotusv7
1 S 174.70 179.36
D 126.4 0.664 126.3126.31126.33126.34
3 D 129.2 0.789 129.1129.05129.13129.14
4 S 135.0 0.045 135.0135.11135.0135.0
5 D 129.2 0.789 129.1129.05129.13129.14
6 D 126.4 0.664 126.3126.31126.33126.34
7 D 33.9 0.217 33.933.7833.933.9
8 Q 24.2 1.0 24.224.1224.223.85
9 Q 24.2 1.0 24.224.1224.223.85
10 Q 20.9 0.171 21.020.9420.9521.01





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
sdbs
Prediction 3
hose_lotusv7
1 S 145.47 145.9145.3145.89145.56
2 D 126.33 126.4126.3126.31126.34
3 D 129.13 129.2129.1129.05129.14
4 S 135.00 135.0135.0135.11135.0
5 D 129.13 129.2129.1129.05129.14
6 D 126.33 126.4126.3126.31126.34
7 D 33.90 33.933.933.7833.9
8 Q 24.20 24.224.224.1223.85
9 Q 24.20 24.224.224.1223.85
10 Q 20.95 20.921.020.9421.01





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
sdbs
Prediction 3
acd_lotusv7
1 S 145.56 145.9145.3145.89145.47
2 D 126.34 126.4126.3126.31126.33
3 D 129.14 129.2129.1129.05129.13
4 S 135.00 135.0135.0135.11135.0
5 D 129.14 129.2129.1129.05129.13
6 D 126.34 126.4126.3126.31126.33
7 D 33.90 33.933.933.7833.9
8 Q 23.85 24.224.224.1224.2
9 Q 23.85 24.224.224.1224.2
10 Q 21.01 20.921.020.9420.95






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