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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
123.7
123.0
123.35
2
S
133.5
133.39
133.55
3
D
37.5
36.74
37.5
4
D
67.5
67.61
67.25
5
T
26.2
25.4
25.8
6
T
20.9
20.3
20.6
7
D
128.1
127.9
128.0
8
D
132.6
134.78
132.7
9
D
30.8
31.61
30.8
10
D
36.8
40.28
36.8
11
T
24.0
25.47
24.0
12
T
33.0
32.83
33.0
13
D
76.1
77.9
76.1
14
S
170.1
171.7
170.1
15
T
38.6
40.3
38.6
16
D
62.7
64.4
62.7
17
T
36.2
37.8
36.2
18
Q
13.9
18.41
13.7
19
S
176.6
175.3
175.95
20
D
41.7
40.7
41.2
21
Q
16.9
16.6
16.75
22
T
26.7
26.1
26.4
23
Q
11.8
11.3
11.55
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
Prediction 1
hose_lotusv7
1
D
123.00
123.7
123.35
2
S
133.39
133.5
133.55
3
D
36.74
37.5
37.5
4
D
67.61
67.5
67.25
5
T
25.40
26.2
25.8
6
T
20.30
20.9
20.6
7
D
127.90
128.1
128.0
8
D
134.78
132.6
132.7
9
D
31.61
30.8
30.8
10
D
40.28
36.8
36.8
11
T
25.47
24.0
24.0
12
T
32.83
33.0
33.0
13
D
77.90
76.1
76.1
14
S
171.70
170.1
170.1
15
T
40.30
38.6
38.6
16
D
64.40
62.7
62.7
17
T
37.80
36.2
36.2
18
Q
18.41
13.9
13.7
19
S
175.30
176.6
175.95
20
D
40.70
41.7
41.2
21
Q
16.60
16.9
16.75
22
T
26.10
26.7
26.4
23
Q
11.30
11.8
11.55
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
Prediction 1
acd_lotusv7
1
D
123.35
123.7
123.0
2
S
133.55
133.5
133.39
3
D
37.50
37.5
36.74
4
D
67.25
67.5
67.61
5
T
25.80
26.2
25.4
6
T
20.60
20.9
20.3
7
D
128.00
128.1
127.9
8
D
132.70
132.6
134.78
9
D
30.80
30.8
31.61
10
D
36.80
36.8
40.28
11
T
24.00
24.0
25.47
12
T
33.00
33.0
32.83
13
D
76.10
76.1
77.9
14
S
170.10
170.1
171.7
15
T
38.60
38.6
40.3
16
D
62.70
62.7
64.4
17
T
36.20
36.2
37.8
18
Q
13.70
13.9
18.41
19
S
175.95
176.6
175.3
20
D
41.20
41.7
40.7
21
Q
16.75
16.9
16.6
22
T
26.40
26.7
26.1
23
Q
11.55
11.8
11.3
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