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Details
This molecule with other stereoconfigurations:
Spectral Data
Additional Data
Download
Type: 13C 125
Atom
Mult.(coupling const.)
Meas.
Shift
Prediction 0
acd_lotusv7
Prediction 1
hose_lotusv7
1
D
137.8
137.8
137.8
2
S
160.9
160.9
160.9
3
D
105.8
105.8
105.8
4
Q
29.6
29.6
29.6
6
S
197.1
197.1
197.1
8
S
139.8
139.8
139.8
9
S
167.3
167.3
167.3
12
Q
52.2
52.2
52.2
13
S
117.6
117.6
117.6
14
Q
50.6
50.6
50.6
16
T
33.7
34.16
33.7
17
Q
18.9
18.9
18.9
18
S
145.7
145.7
145.7
19
T
113.3
113.3
113.3
20
D
41.2
41.2
41.2
21
T
37.0
25.89
37.0
22
D
143.5
143.5
143.5
23
S
126.6
126.6
126.6
24
T
41.5
41.5
41.5
25
Q
30.7
30.7
30.7
26
S
204.2
204.2
204.2
28
S
162.4
162.4
162.4
29
Q
52.8
52.8
52.8
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
hose_lotusv7
1
D
137.80
137.8
137.8
2
S
160.90
160.9
160.9
3
D
105.80
105.8
105.8
4
Q
29.60
29.6
29.6
6
S
197.10
197.1
197.1
8
S
139.80
139.8
139.8
9
S
167.30
167.3
167.3
12
Q
52.20
52.2
52.2
13
S
117.60
117.6
117.6
14
Q
50.60
50.6
50.6
16
T
34.16
33.7
33.7
17
Q
18.90
18.9
18.9
18
S
145.70
145.7
145.7
19
T
113.30
113.3
113.3
20
D
41.20
41.2
41.2
21
T
25.89
37.0
37.0
22
D
143.50
143.5
143.5
23
S
126.60
126.6
126.6
24
T
41.50
41.5
41.5
25
Q
30.70
30.7
30.7
26
S
204.20
204.2
204.2
28
S
162.40
162.4
162.4
29
Q
52.80
52.8
52.8
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
acd_lotusv7
1
D
137.8
137.8
137.8
2
S
160.9
160.9
160.9
3
D
105.8
105.8
105.8
4
Q
29.6
29.6
29.6
6
S
197.1
197.1
197.1
8
S
139.8
139.8
139.8
9
S
167.3
167.3
167.3
12
Q
52.2
52.2
52.2
13
S
117.6
117.6
117.6
14
Q
50.6
50.6
50.6
16
T
33.7
33.7
34.16
17
Q
18.9
18.9
18.9
18
S
145.7
145.7
145.7
19
T
113.3
113.3
113.3
20
D
41.2
41.2
41.2
21
T
37.0
37.0
25.89
22
D
143.5
143.5
143.5
23
S
126.6
126.6
126.6
24
T
41.5
41.5
41.5
25
Q
30.7
30.7
30.7
26
S
204.2
204.2
204.2
28
S
162.4
162.4
162.4
29
Q
52.8
52.8
52.8
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