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Details
This molecule with some stereoconfiguration:
Spectral Data
Additional Data
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Type: 13C Unreported
Atom
Mult.(coupling const.)
Meas.
Shift
Prediction 0
acd_lotusv7
Prediction 1
hose_lotusv7
1
T
52.4
51.5
52.4
3
T
58.4
57.9
58.4
4
S
171.5
173.9
171.5
8
T
58.4
57.9
58.4
9
S
171.5
173.9
171.5
13
T
52.4
51.5
52.4
15
T
58.4
57.9
58.4
16
S
171.5
173.9
171.5
20
T
58.4
57.9
58.4
21
S
171.5
173.9
171.5
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
hose_lotusv7
1
T
51.5
52.4
52.4
3
T
57.9
58.4
58.4
4
S
173.9
171.5
171.5
8
T
57.9
58.4
58.4
9
S
173.9
171.5
171.5
13
T
51.5
52.4
52.4
15
T
57.9
58.4
58.4
16
S
173.9
171.5
171.5
20
T
57.9
58.4
58.4
21
S
173.9
171.5
171.5
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
acd_lotusv7
1
T
52.4
52.4
51.5
3
T
58.4
58.4
57.9
4
S
171.5
171.5
173.9
8
T
58.4
58.4
57.9
9
S
171.5
171.5
173.9
13
T
52.4
52.4
51.5
15
T
58.4
58.4
57.9
16
S
171.5
171.5
173.9
20
T
58.4
58.4
57.9
21
S
171.5
171.5
173.9
Spectral Data
Additional Data
Download
Type: 1H 125
Atom
Mult.(coupling const.)
Meas.
Shift
1-H
3.650
3-H
3.881
6-H
8-H
3.881
11-H
13-H
3.650
15-H
3.881
18-H
20-H
3.881
23-H
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