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Details
This molecule with other stereoconfigurations:
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
Prediction 0
hose_lotusv7
1
Q
58.72
58.1
3
T
65.84
69.61
4
D
63.89
64.15
5
D
69.10
75.28
7
D
73.70
73.1
9
S
176.00
174.0
12
D
41.20
51.55
13
Q
20.50
21.55
14
T
40.00
20.5
15
D
29.80
36.74
16
Q
18.80
17.06
17
S
170.10
162.15
19
S
137.80
139.7
20
D
116.40
119.4
21
D
132.60
132.6
22
T
35.90
37.2
23
D
67.10
72.9
25
S
108.70
110.0
26
T
29.86
33.2
27
D
71.40
69.5
29
D
37.70
39.4
30
Q
11.38
4.5
32
D
84.80
85.7
33
D
77.37
80.4
34
T
38.30
36.0
35
D
74.90
72.15
37
D
42.10
44.15
38
Q
12.70
12.05
39
D
80.80
79.6
41
D
35.55
36.8
42
Q
18.25
18.9
43
D
131.68
127.55
44
S
133.82
137.0
45
Q
15.15
14.35
46
S
150.40
141.47
47
Q
23.70
20.32
48
D
125.20
133.03
49
D
135.80
125.13
50
D
126.75
140.3
51
S
156.25
138.55
Atom
Mult.(coupling const.)
Prediction
Shift
Prediction 0
hose_lotusv7
52
Q
19.15
21.85
53
D
95.15
96.11
54
S
117.40
116.43
57
Q
60.90
60.9
58
D
81.90
84.2
64
S
50.10
51.2
65
Q
22.40
20.7
66
Q
17.50
20.7
67
D
133.60
136.05
70
Q
44.30
42.37
71
Q
37.43
42.37
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
Prediction 0
acd_lotusv7
1
Q
58.10
58.72
3
T
69.61
65.84
4
D
64.15
63.89
5
D
75.28
69.1
7
D
73.10
73.7
9
S
174.00
176.0
12
D
51.55
41.2
13
Q
21.55
20.5
14
T
20.50
40.0
15
D
36.74
29.8
16
Q
17.06
18.8
17
S
162.15
170.1
19
S
139.70
137.8
20
D
119.40
116.4
21
D
132.60
132.6
22
T
37.20
35.9
23
D
72.90
67.1
25
S
110.00
108.7
26
T
33.20
29.86
27
D
69.50
71.4
29
D
39.40
37.7
30
Q
4.50
11.38
32
D
85.70
84.8
33
D
80.40
77.37
34
T
36.00
38.3
35
D
72.15
74.9
37
D
44.15
42.1
38
Q
12.05
12.7
39
D
79.60
80.8
41
D
36.80
35.55
42
Q
18.90
18.25
43
D
127.55
131.68
44
S
137.00
133.82
45
Q
14.35
15.15
46
S
141.47
150.4
47
Q
20.32
23.7
48
D
133.03
125.2
49
D
125.13
135.8
50
D
140.30
126.75
51
S
138.55
156.25
Atom
Mult.(coupling const.)
Prediction
Shift
Prediction 0
acd_lotusv7
52
Q
21.85
19.15
53
D
96.11
95.15
54
S
116.43
117.4
57
Q
60.90
60.9
58
D
84.20
81.9
64
S
51.20
50.1
65
Q
20.70
22.4
66
Q
20.70
17.5
67
D
136.05
133.6
70
Q
42.37
44.3
71
Q
42.37
37.43
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