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Spectral Data   Additional Data   Download  
Type: 13C 100
Atom
Mult.(coupling const.)
Meas.
Shift
Prediction 0
acd_lotusv7
Prediction 1
hose_lotusv7
1 D 126.1 52.052.0
2 D 126.3
3 D 127.4 172.6172.6
4 S 134.2
5 S 130.1 31.024.0
6 S 130.8 24.031.0
7 D 118.8 162.3162.3
8 D 122.5
9 S 119.7 133.0133.0
10 S 116.8 143.0142.96
11 S 133.0
12 S 143.0 112.2124.0
13 S 162.3 114.7116.57
14 S 112.2 9.311.21
15 S 150.5 141.6143.12
16 D 114.7
17 Q 20.2 150.5151.64
18 Q 9.3 116.8116.8
19 T 31.0 118.8122.5
20 T 24.0 122.5118.8
21 S 172.6 130.8130.8
22 Q 52.0 134.2134.2





Spectral Data   Additional Data   Download  
Type: 1H 400
Atom
Mult.(coupling const.)
Meas.
Shift
1-H d 10.25
2-H dd 7.66
3-H d 7.49
7-H d 8.11
8-H d 8.37
16-H
17-H s;s;s 2.82
18-H d;d;d 2.55
19-H t 3.13
20-H t 3.47
22-H s;s;s 3.78
23-H q 7.63





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
hose_lotusv7
1 Q 52.0 126.152.0
3 S 172.6 127.4172.6
5 T 31.0 130.124.0
6 T 24.0 130.831.0
7 S 162.3 118.8162.3
9 S 133.0 119.7133.0
10 S 143.0 116.8142.96
12 S 112.2 143.0124.0
13 S 114.7 162.3116.57
14 Q 9.3 112.211.21
15 D 141.6 150.5143.12
17 S 150.5 20.2151.64
18 S 116.8 9.3116.8
19 D 118.8 31.0122.5
20 D 122.5 24.0118.8
21 S 130.8 172.6130.8
22 S 134.2 52.0134.2
23 Q 20.2 20.2
24 D 127.4 127.4
25 D 126.3 126.3
26 D 126.1 126.1
27 S 130.1 130.1
28 S 119.7 124.65





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
acd_lotusv7
1 Q 52.00 126.152.0
3 S 172.60 127.4172.6
5 T 24.00 130.131.0
6 T 31.00 130.824.0
7 S 162.30 118.8162.3
9 S 133.00 119.7133.0
10 S 142.96 116.8143.0
12 S 124.00 143.0112.2
13 S 116.57 162.3114.7
14 Q 11.21 112.29.3
15 D 143.12 150.5141.6
17 S 151.64 20.2150.5
18 S 116.80 9.3116.8
19 D 122.50 31.0118.8
20 D 118.80 24.0122.5
21 S 130.80 172.6130.8
22 S 134.20 52.0134.2
23 Q 20.20 20.2
24 D 127.40 127.4
25 D 126.30 126.3
26 D 126.10 126.1
27 S 130.10 130.1
28 S 124.65 119.7






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