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This molecule without stereoconfiguration:

This molecule with other stereoconfigurations:


Spectral Data   Additional Data   Download  
Type: 13C 100
Atom
Mult.(coupling const.)
Meas.
Shift
expt-0
Prediction 1
acd_lotusv7
Prediction 2
hose_lotusv7
1 S 167.8 167.8167.1167.8
2 T 27.0 27.027.027.0
4 S 59.2 59.259.259.2
5 T 46.0 46.046.046.0
6 T 53.5 53.553.553.5
7 T 48.1 48.148.148.1
8 D 45.2 45.245.245.2
9 Q 20.2 20.220.220.2
10 S 103.1 103.1103.1103.1
11 S 167.1 167.1167.8167.1
12 Q 51.5 51.551.551.5
13 D 71.0 71.071.071.0
14 D 29.2 29.229.229.2
15 D 58.9 58.958.958.9
16 S 136.2 136.2136.2136.2
17 D 113.3 113.3113.3113.3
18 D 121.9 121.9121.9121.9
19 D 110.3 110.3110.3110.3
20 S 144.4 144.4144.4144.4
21 S 132.4 132.4132.4132.4





Spectral Data   Additional Data   Download  
Type: 13C 100
Atom
Mult.(coupling const.)
Meas.
Shift
expt-0
Prediction 1
acd_lotusv7
Prediction 2
hose_lotusv7
1 S 167.8 167.8167.1167.8
2 T 27.0 27.027.027.0
4 S 59.2 59.259.259.2
5 T 46.0 46.046.046.0
6 T 53.5 53.553.553.5
7 T 48.1 48.148.148.1
8 D 45.2 45.245.245.2
9 Q 20.2 20.220.220.2
10 S 103.1 103.1103.1103.1
11 S 167.1 167.1167.8167.1
12 Q 51.5 51.551.551.5
13 D 71.0 71.071.071.0
14 D 29.2 29.229.229.2
15 D 58.9 58.958.958.9
16 S 136.2 136.2136.2136.2
17 D 113.3 113.3113.3113.3
18 D 121.9 121.9121.9121.9
19 D 110.3 110.3110.3110.3
20 S 144.4 144.4144.4144.4
21 S 132.4 132.4132.4132.4





Spectral Data   Additional Data   Download  
Type: 1H 400
Atom
Mult.(coupling const.)
Meas.
Shift
2-H br d;br d 1.19, 2.27
3-H
5-H m;m 2.02, 2.30
6-H m;m 3.24, 3.02
7-H br t;dd 2.90, 2.65
8-H m 1.81 (H 30)
9-H d;d;d 1.12
12-H s;s;s 3.85
13-H m 3.58
14-H br s 2.96 (H 28)
15-H s 4.08 (H 29)
17-H d 6.86
18-H m 6.90
19-H d 6.77
22-H br s 8.38
27-H





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
expt-1
Prediction 2
hose_lotusv7
1 S 167.1 167.8167.8167.8
2 T 27.0 27.027.027.0
3 Q 55.5 55.76
4 S 59.2 59.259.259.2
5 T 46.0 46.046.046.0
6 T 53.5 53.553.553.5
7 T 48.1 48.148.148.1
8 D 45.2 45.245.245.2
9 Q 20.2 20.220.220.2
10 S 103.1 103.1103.1103.1
11 S 167.8 167.1167.1167.1
12 Q 51.5 51.551.551.5
13 D 71.0 71.071.071.0
14 D 29.2 29.229.229.2
15 D 58.9 58.958.958.9
16 S 136.2 136.2136.2136.2
17 D 113.3 113.3113.3113.3
18 D 121.9 121.9121.9121.9
19 D 110.3 110.3110.3110.3
20 S 144.4 144.4144.4144.4
21 S 132.4 132.4132.4132.4





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
expt-1
Prediction 2
acd_lotusv7
1 S 167.80 167.8167.8167.1
2 T 27.00 27.027.027.0
3 Q 55.76 55.5
4 S 59.20 59.259.259.2
5 T 46.00 46.046.046.0
6 T 53.50 53.553.553.5
7 T 48.10 48.148.148.1
8 D 45.20 45.245.245.2
9 Q 20.20 20.220.220.2
10 S 103.10 103.1103.1103.1
11 S 167.10 167.1167.1167.8
12 Q 51.50 51.551.551.5
13 D 71.00 71.071.071.0
14 D 29.20 29.229.229.2
15 D 58.90 58.958.958.9
16 S 136.20 136.2136.2136.2
17 D 113.30 113.3113.3113.3
18 D 121.90 121.9121.9121.9
19 D 110.30 110.3110.3110.3
20 S 144.40 144.4144.4144.4
21 S 132.40 132.4132.4132.4






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