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Details
This molecule with other stereoconfigurations:
Spectral Data
Additional Data
Download
Type: 13C 100
Atom
Mult.(coupling const.)
Meas.
Shift
Prediction 0
acd_lotusv7
Prediction 1
hose_lotusv7
1
T
34.3
24.33
34.3
2
T
31.9
32.11
31.9
3
D
138.2
141.18
138.2
4
S
136.7
138.07
136.7
5
T
24.0
36.3
24.0
6
T
42.6
47.36
42.6
7
S
204.0
200.72
204.0
8
Q
12.6
11.65
12.6
9
Q
15.6
16.31
15.6
10
T
64.7
65.2
64.7
11
S
170.2
170.52
170.2
12
Q
20.6
20.78
20.6
13
S
62.9
62.42
62.9
14
S
60.5
62.08
60.5
15
S
62.9
68.23
62.9
16
S
170.3
170.61
170.3
17
Q
20.6
20.83
20.6
18
D
61.5
60.47
61.5
19
S
61.9
60.89
61.9
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
hose_lotusv7
1
T
24.33
34.3
34.3
2
T
32.11
31.9
31.9
3
D
141.18
138.2
138.2
4
S
138.07
136.7
136.7
5
T
36.30
24.0
24.0
6
T
47.36
42.6
42.6
7
S
200.72
204.0
204.0
8
Q
11.65
12.6
12.6
9
Q
16.31
15.6
15.6
10
T
65.20
64.7
64.7
11
S
170.52
170.2
170.2
12
Q
20.78
20.6
20.6
13
S
62.42
62.9
62.9
14
S
62.08
60.5
60.5
15
T
68.23
62.9
62.9
16
S
170.61
170.3
170.3
17
Q
20.83
20.6
20.6
18
D
60.47
61.5
61.5
19
S
60.89
61.9
61.9
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
acd_lotusv7
1
T
34.3
34.3
24.33
2
T
31.9
31.9
32.11
3
D
138.2
138.2
141.18
4
S
136.7
136.7
138.07
5
T
24.0
24.0
36.3
6
T
42.6
42.6
47.36
7
S
204.0
204.0
200.72
8
Q
12.6
12.6
11.65
9
Q
15.6
15.6
16.31
10
T
64.7
64.7
65.2
11
S
170.2
170.2
170.52
12
Q
20.6
20.6
20.78
13
T
62.9
62.9
62.42
14
S
60.5
60.5
62.08
15
T
62.9
62.9
68.23
16
S
170.3
170.3
170.61
17
Q
20.6
20.6
20.83
18
D
61.5
61.5
60.47
19
S
61.9
61.9
60.89
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