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Details
This molecule with other stereoconfigurations:
Spectral Data
Additional Data
Download
Type: 13C 125.7
Atom
Mult.(coupling const.)
Meas.
Shift
Prediction 0
acd_lotusv7
Prediction 1
hose_lotusv7
1
S
174.7
174.65
174.7
2
D
36.4
36.77
36.4
5
Q
15.8
15.75
15.8
6
Q
13.1
13.05
13.1
7
T
42.2
42.2
42.2
8
Q
19.7
19.7
19.7
9
D
36.4
36.4
36.4
10
D
133.8
133.8
133.8
11
D
133.9
133.9
133.9
12
D
63.5
63.5
63.5
14
D
79.8
79.8
79.8
16
D
37.1
37.1
37.1
17
D
131.2
131.2
131.2
18
Q
17.5
17.5
17.5
19
D
133.9
133.9
133.9
20
Q
23.3
23.3
23.3
21
D
76.0
75.87
76.0
22
D
34.3
34.3
33.2
23
T
36.3
36.3
36.3
24
Q
15.5
14.9
15.5
26
D
38.5
38.03
37.9
27
D
79.3
79.18
79.1
28
Q
9.2
8.98
8.9
30
D
34.8
34.7
34.7
31
D
134.3
133.92
133.4
32
Q
18.2
17.9
17.4
33
D
130.4
130.28
129.8
34
D
133.3
132.84
132.65
35
T
118.3
118.32
118.05
36
S
158.4
157.9
158.2
39
D
73.2
73.15
73.2
41
D
44.1
44.05
44.1
43
D
77.6
77.6
77.6
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
hose_lotusv7
1
S
174.65
174.7
174.7
2
D
36.77
36.4
36.4
5
Q
15.75
15.8
15.8
6
Q
13.05
13.1
13.1
7
T
42.20
42.2
42.2
8
Q
19.70
19.7
19.7
9
D
36.40
36.4
36.4
10
D
133.80
133.8
133.8
11
S
133.90
133.9
133.9
12
D
63.50
63.5
63.5
14
D
79.80
79.8
79.8
16
D
37.10
37.1
37.1
17
D
131.20
131.2
131.2
18
Q
17.50
17.5
17.5
19
S
133.90
133.9
133.9
20
Q
23.30
23.3
23.3
21
D
75.87
76.0
76.0
22
D
34.30
34.3
33.2
23
T
36.30
36.3
36.3
24
Q
14.90
15.5
15.5
26
D
38.03
38.5
37.9
27
D
79.18
79.3
79.1
28
Q
8.98
9.2
8.9
30
D
34.70
34.8
34.7
31
D
133.92
134.3
133.4
32
Q
17.90
18.2
17.4
33
D
130.28
130.4
129.8
34
D
132.84
133.3
132.65
35
T
118.32
118.3
118.05
36
S
157.90
158.4
158.2
39
D
73.15
73.2
73.2
41
D
44.05
44.1
44.1
43
D
77.60
77.6
77.6
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
acd_lotusv7
1
S
174.70
174.7
174.65
2
D
36.40
36.4
36.77
5
Q
15.80
15.8
15.75
6
Q
13.10
13.1
13.05
7
T
42.20
42.2
42.2
8
Q
19.70
19.7
19.7
9
D
36.40
36.4
36.4
10
D
133.80
133.8
133.8
11
S
133.90
133.9
133.9
12
D
63.50
63.5
63.5
14
D
79.80
79.8
79.8
16
D
37.10
37.1
37.1
17
D
131.20
131.2
131.2
18
Q
17.50
17.5
17.5
19
S
133.90
133.9
133.9
20
Q
23.30
23.3
23.3
21
D
76.00
76.0
75.87
22
D
33.20
34.3
34.3
23
T
36.30
36.3
36.3
24
Q
15.50
15.5
14.9
26
D
37.90
38.5
38.03
27
D
79.10
79.3
79.18
28
Q
8.90
9.2
8.98
30
D
34.70
34.8
34.7
31
D
133.40
134.3
133.92
32
Q
17.40
18.2
17.9
33
D
129.80
130.4
130.28
34
D
132.65
133.3
132.84
35
T
118.05
118.3
118.32
36
S
158.20
158.4
157.9
39
D
73.20
73.2
73.15
41
D
44.10
44.1
44.05
43
D
77.60
77.6
77.6
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