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Details
This molecule with other stereoconfigurations:
acd_lotusv7/
hose_lotusv7/
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
Prediction 0
acd_lotusv7
Prediction 1
hose_lotusv7
Prediction 2
hose_lotusv7
1
Q
50.35
50.35
50.63
50.63
3
S
109.86
109.86
111.9
111.9
4
D
130.38
130.38
135.53
135.53
5
D
135.72
135.72
132.3
132.3
6
S
90.39
90.39
88.5
88.5
7
Q
24.39
24.42
25.3
25.3
9
D
82.25
82.25
80.4
80.4
11
S
167.10
167.34
165.4
165.4
13
D
116.50
116.5
112.3
112.3
14
D
137.30
137.76
138.9
138.9
15
S
139.20
139.02
136.1
136.1
16
D
122.60
122.6
125.9
125.9
18
Q
31.90
31.9
33.5
33.5
19
S
139.20
139.19
138.4
138.4
21
T
31.61
31.02
31.1
31.1
22
D
38.59
38.51
38.5
38.5
23
S
134.24
134.16
133.3
133.3
24
Q
21.95
21.95
20.3
20.3
25
D
121.15
121.15
121.2
121.2
26
T
28.26
28.26
23.8
23.8
27
D
42.12
42.12
41.5
41.5
28
D
29.06
29.06
28.5
28.5
29
Q
21.20
21.2
21.85
21.85
30
Q
21.50
21.5
21.85
21.85
31
D
40.61
40.61
34.0
34.0
32
D
136.81
136.81
142.6
142.6
33
S
134.14
134.14
136.95
136.95
34
T
69.06
69.06
64.36
64.36
36
D
95.72
95.72
94.0
94.0
38
T
66.07
66.07
66.08
66.08
39
D
68.51
68.51
70.29
70.29
41
D
71.73
71.73
75.08
75.08
43
D
73.97
73.97
73.95
73.95
45
S
171.38
171.38
169.3
169.3
46
Q
21.22
21.22
20.9
20.9
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
Prediction 0
acd_lotusv7
Prediction 1
hose_lotusv7
Prediction 2
hose_lotusv7
1
Q
50.35
50.35
50.63
50.63
3
S
109.86
109.86
111.9
111.9
4
D
130.38
130.38
135.53
135.53
5
D
135.72
135.72
132.3
132.3
6
S
90.39
90.39
88.5
88.5
7
Q
24.42
24.39
25.3
25.3
9
D
82.25
82.25
80.4
80.4
11
S
167.34
167.1
165.4
165.4
13
D
116.50
116.5
112.3
112.3
14
D
137.76
137.3
138.9
138.9
15
S
139.02
139.2
136.1
136.1
16
D
122.60
122.6
125.9
125.9
18
Q
31.90
31.9
33.5
33.5
19
D
139.19
139.2
138.4
138.4
21
T
31.02
31.61
31.1
31.1
22
D
38.51
38.59
38.5
38.5
23
S
134.16
134.24
133.3
133.3
24
Q
21.95
21.95
20.3
20.3
25
D
121.15
121.15
121.2
121.2
26
T
28.26
28.26
23.8
23.8
27
D
42.12
42.12
41.5
41.5
28
D
29.06
29.06
28.5
28.5
29
Q
21.20
21.2
21.85
21.85
30
Q
21.50
21.5
21.85
21.85
31
D
40.61
40.61
34.0
34.0
32
D
136.81
136.81
142.6
142.6
33
S
134.14
134.14
136.95
136.95
34
T
69.06
69.06
64.36
64.36
36
D
95.72
95.72
94.0
94.0
38
T
66.07
66.07
66.08
66.08
39
D
68.51
68.51
70.29
70.29
41
D
71.73
71.73
75.08
75.08
43
D
73.97
73.97
73.95
73.95
45
S
171.38
171.38
169.3
169.3
46
Q
21.22
21.22
20.9
20.9
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