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Details
This molecule without stereoconfiguration:
Spectral Data
Additional Data
Download
Type: 13C 125
Atom
Mult.(coupling const.)
Meas.
Shift
Prediction 0
acd_lotusv7
Prediction 1
hose_lotusv7
1
S
163.4
165.69
163.8
2
S
106.1
106.1
106.75
3
S
161.3
161.3
161.7
4
D
95.1
95.1
95.35
5
S
102.4
102.4
102.85
6
S
157.9
157.9
157.9
7
S
196.0
196.0
196.0
8
T
71.3
71.3
71.3
13
T
21.1
20.66
21.35
14
D
121.3
121.58
123.01
15
S
132.8
130.7
132.34
16
Q
25.7
19.93
17.8
17
Q
17.7
19.75
25.6
18
S
126.5
127.5
126.5
19
D
129.5
129.5
129.5
20
D
110.1
110.1
110.1
21
S
156.9
156.9
156.9
22
S
130.6
129.03
130.6
23
D
126.8
126.8
126.8
25
Q
55.4
55.5
55.0
26
T
28.4
27.99
28.4
27
D
122.0
122.72
122.0
28
S
135.7
132.89
132.5
29
Q
25.7
19.96
17.1
30
Q
17.8
20.27
25.2
31
D
50.6
50.6
50.6
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
hose_lotusv7
1
S
165.69
163.4
163.8
2
S
106.10
106.1
106.75
3
S
161.30
161.3
161.7
4
D
95.10
95.1
95.35
5
S
102.40
102.4
102.85
6
S
157.90
157.9
157.9
7
S
196.00
196.0
196.0
8
T
71.30
71.3
71.3
13
T
20.66
21.1
21.35
14
D
121.58
121.3
123.01
15
S
130.70
132.8
132.34
16
Q
19.93
25.7
17.8
17
Q
19.75
17.7
25.6
18
S
127.50
126.5
126.5
19
D
129.50
129.5
129.5
20
D
110.10
110.1
110.1
21
S
156.90
156.9
156.9
22
S
129.03
130.6
130.6
23
D
126.80
126.8
126.8
25
Q
55.50
55.4
55.0
26
T
27.99
28.4
28.4
27
D
122.72
122.0
122.0
28
S
132.89
135.7
132.5
29
Q
19.96
25.7
17.1
30
Q
20.27
17.8
25.2
31
D
50.60
50.6
50.6
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
acd_lotusv7
1
S
163.80
163.4
165.69
2
S
106.75
106.1
106.1
3
S
161.70
161.3
161.3
4
D
95.35
95.1
95.1
5
S
102.85
102.4
102.4
6
S
157.90
157.9
157.9
7
S
196.00
196.0
196.0
8
T
71.30
71.3
71.3
13
T
21.35
21.1
20.66
14
D
123.01
121.3
121.58
15
S
132.34
132.8
130.7
16
Q
17.80
25.7
19.93
17
Q
25.60
17.7
19.75
18
S
126.50
126.5
127.5
19
D
129.50
129.5
129.5
20
D
110.10
110.1
110.1
21
S
156.90
156.9
156.9
22
S
130.60
130.6
129.03
23
D
126.80
126.8
126.8
25
Q
55.00
55.4
55.5
26
T
28.40
28.4
27.99
27
D
122.00
122.0
122.72
28
S
132.50
135.7
132.89
29
Q
17.10
25.7
19.96
30
Q
25.20
17.8
20.27
31
D
50.60
50.6
50.6
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