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Details
This molecule with some stereoconfiguration:
Spectral Data
Additional Data
Download
Type: 13C Unreported
Atom
Mult.(coupling const.)
Meas.
Shift
Prediction 0
acd_lotusv7
Prediction 1
hose_lotusv7
1
D
104.3
104.07
104.3
2
D
138.6
138.2
138.6
3
D
116.6
116.6
116.6
4
S
163.5
163.07
163.5
6
S
151.1
151.5
151.1
7
T
51.6
49.0
51.6
8
D
32.7
32.43
32.7
9
T
22.6
23.8
22.6
10
D
35.6
35.13
35.6
11
T
54.4
54.4
54.4
13
D
63.3
63.8
63.3
15
T
25.7
26.7
25.7
16
T
19.2
20.6
23.96
17
T
20.8
22.0
20.8
18
T
53.0
53.0
53.0
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
Prediction 1
hose_lotusv7
1
D
104.07
104.3
104.3
2
D
138.20
138.6
138.6
3
D
116.60
116.6
116.6
4
S
163.07
163.5
163.5
6
S
151.50
151.1
151.1
7
T
49.00
51.6
51.6
8
D
32.43
32.7
32.7
9
T
23.80
22.6
22.6
10
D
35.13
35.6
35.6
11
T
54.40
54.4
54.4
13
D
63.80
63.3
63.3
15
T
26.70
25.7
25.7
16
T
20.60
19.2
23.96
17
T
22.00
20.8
20.8
18
T
53.00
53.0
53.0
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
Prediction 1
acd_lotusv7
1
D
104.30
104.3
104.07
2
D
138.60
138.6
138.2
3
D
116.60
116.6
116.6
4
S
163.50
163.5
163.07
6
S
151.10
151.1
151.5
7
T
51.60
51.6
49.0
8
D
32.70
32.7
32.43
9
T
22.60
22.6
23.8
10
D
35.60
35.6
35.13
11
T
54.40
54.4
54.4
13
D
63.30
63.3
63.8
15
T
25.70
25.7
26.7
16
T
23.96
19.2
20.6
17
T
20.80
20.8
22.0
18
T
53.00
53.0
53.0
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