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This molecule with other stereoconfigurations:


General   acd_lotusv7/   hose_lotusv7/  
Spectral Data   Additional Data   Download  
Type: 13C 125
Atom
Mult.(coupling const.)
Meas.
Shift
expt-0
ocmainz inhouse-2
Prediction 1
acd_lotusv7
Prediction 2
acd_lotusv7
Prediction 3
hose_lotusv7
Prediction 4
hose_lotusv7
1 S 158.1 157.1157.85157.85159.62159.62
2 D 116.4 115.4116.07116.07115.88115.88
3 D 128.7 127.7128.39128.39128.35128.35
4 S 129.9 128.0129.35129.35129.84129.84
5 D 128.7 127.7128.39128.39128.35128.35
6 D 116.4 115.4116.07116.07115.88115.88
7 D 129.0 127.8128.41128.41129.27129.27
8 D 126.8 125.6126.35126.35127.27127.27
9 S 140.8 139.2140.6140.6140.0140.0
10 D 105.6 104.2105.17105.17104.9104.9
11 S 159.3 158.4159.14159.14158.98158.98
12 D 102.6 101.7102.29102.29102.25102.25
13 S 159.3 158.4159.14159.14158.98158.98
14 D 105.6 104.2105.17105.17104.9104.9





Spectral Data   Additional Data   Download  
Type: 1H 500
Atom
Mult.(coupling const.)
Meas.
Shift
2-H d (8.4) 6.84
3-H d (8.4) 7.42
5-H d (8.4) 7.42
6-H d (8.4) 6.84
7-H d (16.8) 7.02
8-H d (16.8) 6.88
10-H dd (0.3,2.2) 6.54
12-H t (2.2) 6.27
14-H dd (0.3) 6.54
15-H br s 8.45
16-H br s 8.18
17-H br s 8.18





Spectral Data   Additional Data   Download  
Type: 13C Unreported
Atom
Mult.(coupling const.)
Meas.
Shift
expt-0
Prediction 1
acd_lotusv7
Prediction 2
acd_lotusv7
Prediction 3
hose_lotusv7
Prediction 4
hose_lotusv7
1 S 157.1 158.1157.85157.85159.62159.62
2 D 115.4 116.4116.07116.07115.88115.88
3 D 127.7 128.7128.39128.39128.35128.35
4 S 128.0 129.9129.35129.35129.84129.84
5 D 127.7 128.7128.39128.39128.35128.35
6 D 115.4 116.4116.07116.07115.88115.88
7 D 127.8 129.0128.41128.41129.27129.27
8 D 125.6 126.8126.35126.35127.27127.27
9 S 139.2 140.8140.6140.6140.0140.0
10 D 104.2 105.6105.17105.17104.9104.9
11 S 158.4 159.3159.14159.14158.98158.98
12 D 101.7 102.6102.29102.29102.25102.25
13 S 158.4 159.3159.14159.14158.98158.98
14 D 104.2 105.6105.17105.17104.9104.9






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