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Details
This molecule with some stereoconfiguration:
Spectral Data
Additional Data
Download
Type: 13C Unreported
Atom
Mult.(coupling const.)
Meas.
Shift
expt-0
dkfz spektren database
Prediction 1
acd_lotusv7
Prediction 2
hose_lotusv7
1
D
31.9
31.7
30.09
31.81
2
T
45.6
45.1
43.0
45.39
3
D
70.9
71.3
70.03
71.07
4
D
50.4
50.1
49.29
50.27
5
T
23.5
23.2
22.67
23.37
6
T
35.0
34.6
33.3
34.83
7
Q
22.3
22.2
21.46
22.26
8
D
25.8
25.7
26.27
25.76
9
Q
21.0
16.1
20.99
18.54
10
Q
16.0
21.1
17.96
18.54
Spectral Data
Additional Data
Download
Type: 1H 500
Atom
Mult.(coupling const.)
Meas.
Shift
Intensity
1-H
1.44
0.01
2-H
1.97, 0.98
0.27;0.29
3-H
3.42
0.12
4-H
1.12
0.03
5-H
1.64, 1.0
0.08;0.18
6-H
1.67, 0.88
0.09;0.1
7-H
0.94
0.92
8-H
2.18
0.07
9-H
0.84
0.77
10-H
0.96
1.0
11-H
Spectral Data
Additional Data
Download
Type: 13C Unreported
Atom
Mult.(coupling const.)
Meas.
Shift
Intensity
expt-0
Prediction 1
acd_lotusv7
Prediction 2
hose_lotusv7
1
D
31.7
0.941
31.9
30.09
31.81
2
T
45.1
0.865
45.6
43.0
45.39
3
D
71.3
0.852
70.9
70.03
71.07
4
D
50.1
0.817
50.4
49.29
50.27
5
T
23.2
0.686
23.5
22.67
23.37
6
T
34.6
0.867
35.0
33.3
34.83
7
Q
22.2
0.937
22.3
21.46
22.26
8
D
25.7
0.825
25.8
26.27
25.76
9
Q
16.1
0.948
21.0
20.99
18.54
10
Q
21.1
1.0
16.0
17.96
18.54
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
dkfz spektren database
expt-1
Prediction 2
hose_lotusv7
1
D
30.09
31.7
31.9
31.81
2
T
43.00
45.1
45.6
45.39
3
D
70.03
71.3
70.9
71.07
4
D
49.29
50.1
50.4
50.27
5
T
22.67
23.2
23.5
23.37
6
T
33.30
34.6
35.0
34.83
7
Q
21.46
22.2
22.3
22.26
8
D
26.27
25.7
25.8
25.76
9
Q
20.99
16.1
21.0
18.54
10
Q
17.96
21.1
16.0
18.54
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
dkfz spektren database
expt-1
Prediction 2
acd_lotusv7
1
D
31.81
31.7
31.9
30.09
2
T
45.39
45.1
45.6
43.0
3
D
71.07
71.3
70.9
70.03
4
D
50.27
50.1
50.4
49.29
5
T
23.37
23.2
23.5
22.67
6
T
34.83
34.6
35.0
33.3
7
Q
22.26
22.2
22.3
21.46
8
D
25.76
25.7
25.8
26.27
9
Q
18.54
16.1
21.0
20.99
10
Q
18.54
21.1
16.0
17.96
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