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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
107.5
107.77
107.5
2
S
153.6
153.54
153.55
3
S
141.6
141.6
141.6
4
S
151.1
151.08
150.85
5
S
125.7
125.77
125.7
6
S
134.5
134.47
134.5
7
S
137.2
136.62
137.2
8
S
152.9
151.47
151.0
9
D
52.9
52.1
52.5
10
T
36.2
37.43
36.7
11
T
30.0
29.83
30.0
12
D
135.8
136.1
135.6
13
D
113.2
112.93
112.47
14
S
164.1
164.08
164.1
15
S
179.6
178.77
179.55
16
D
130.5
130.68
130.6
19
Q
56.1
56.26
56.3
23
Q
61.5
61.32
61.53
24
Q
61.3
61.18
61.3
25
Q
56.4
56.22
56.23
27
S
170.3
168.2
169.9
29
Q
22.6
22.9
22.85
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
Prediction 1
hose_lotusv7
1
D
107.77
107.5
107.5
2
S
153.54
153.6
153.55
3
S
141.60
141.6
141.6
4
S
151.08
151.1
150.85
5
S
125.77
125.7
125.7
6
S
134.47
134.5
134.5
7
S
136.62
137.2
137.2
8
S
151.47
152.9
151.0
9
D
52.10
52.9
52.5
10
T
37.43
36.2
36.7
11
T
29.83
30.0
30.0
12
D
136.10
135.8
135.6
13
D
112.93
113.2
112.47
14
S
164.08
164.1
164.1
15
S
178.77
179.6
179.55
16
D
130.68
130.5
130.6
19
Q
56.26
56.1
56.3
23
Q
61.32
61.5
61.53
24
Q
61.18
61.3
61.3
25
Q
56.22
56.4
56.23
27
S
168.20
170.3
169.9
29
Q
22.90
22.6
22.85
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
Prediction 1
acd_lotusv7
1
D
107.50
107.5
107.77
2
S
153.55
153.6
153.54
3
S
141.60
141.6
141.6
4
S
150.85
151.1
151.08
5
S
125.70
125.7
125.77
6
S
134.50
134.5
134.47
7
S
137.20
137.2
136.62
8
S
151.00
152.9
151.47
9
D
52.50
52.9
52.1
10
T
36.70
36.2
37.43
11
T
30.00
30.0
29.83
12
D
135.60
135.8
136.1
13
D
112.47
113.2
112.93
14
S
164.10
164.1
164.08
15
S
179.55
179.6
178.77
16
D
130.60
130.5
130.68
19
Q
56.30
56.1
56.26
23
Q
61.53
61.5
61.32
24
Q
61.30
61.3
61.18
25
Q
56.23
56.4
56.22
27
S
169.90
170.3
168.2
29
Q
22.85
22.6
22.9
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