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Spectral Data   Additional Data   Download  
Type: 13C 37.5
Atom
Mult.(coupling const.)
Meas.
Shift
Prediction 0
acd_lotusv7
Prediction 1
hose_lotusv7
4 S 176.6 176.3175.26
7 S 164.9 164.32164.18
5 S 162.3 161.2161.85
4' S 160.1 159.63160.12
9 S 157.7 156.57157.05
2 S 146.8 146.8146.6
3 S 136.6 136.15136.6
6' D 125.9 129.77130.4
2' D 125.9 129.77130.4
1' S 123.3 122.27123.4
5' D 116.3 115.67116.3
3' D 116.3 115.67116.3
10 S 104.1 103.35105.34
6 D 99.2 98.699.18
8 D 94.4 93.7394.02





Spectral Data   Additional Data   Download  
Type: 1H 500.0
Atom
Mult.(coupling const.)
Meas.
Shift
4-H 8.04
6-H 8.04
3-H 6.95
5-H 6.95
18-H 6.52
15-H 6.28
1-H
10-H
14-H
17-H





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
hose_lotusv7
11 S 176.30 176.6175.26
16 S 164.32 164.9164.18
13 S 161.20 162.3161.85
2 S 159.63 160.1160.12
19 S 156.57 157.7157.05
8 S 146.80 146.8146.6
9 S 136.15 136.6136.6
4 D 129.77 125.9130.4
6 D 129.77 125.9130.4
7 S 122.27 123.3123.4
3 D 115.67 116.3116.3
5 D 115.67 116.3116.3
12 S 103.35 104.1105.34
15 D 98.60 99.299.18
18 D 93.73 94.494.02





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
acd_lotusv7
11 S 175.26 176.6176.3
16 S 164.18 164.9164.32
13 S 161.85 162.3161.2
2 S 160.12 160.1159.63
19 S 157.05 157.7156.57
8 S 146.60 146.8146.8
9 S 136.60 136.6136.15
4 D 130.40 125.9129.77
6 D 130.40 125.9129.77
7 S 123.40 123.3122.27
3 D 116.30 116.3115.67
5 D 116.30 116.3115.67
12 S 105.34 104.1103.35
15 D 99.18 99.298.6
18 D 94.02 94.493.73






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