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Details
This molecule with other stereoconfigurations:
Spectral Data
Additional Data
Download
Type: 13C 150.0
Atom
Mult.(coupling const.)
Meas.
Shift
Prediction 0
acd_lotusv7
Prediction 1
hose_lotusv7
2
D
78.9
80.42
77.9
2'
D
76.9
80.42
77.9
3
S
58.7
59.91
58.5
3'
S
58.3
60.77
58.5
4
S
139.7
131.84
133.2
4'
S
126.7
131.84
133.2
5
D
125.1
126.21
124.7
5'
D
124.3
126.21
124.7
6
D
117.7
119.6
117.7
6'
D
117.7
120.68
117.7
7
D
128.5
130.2
128.97
7'
D
129.0
130.51
128.97
8
D
109.0
110.5
108.9
8'
D
108.8
110.81
108.9
9
S
149.1
150.33
150.2
9'
S
151.3
150.33
150.2
11
D
56.5
58.32
56.25
11'
D
56.0
58.32
56.25
12
T
34.7
36.71
35.45
12'
T
36.2
36.71
35.45
13
S
168.9
169.77
168.3
13'
S
167.7
169.81
168.3
15
D
55.8
57.09
56.35
15'
D
56.9
57.35
56.35
16
S
168.1
168.46
166.35
16'
S
164.6
169.31
166.35
17
T
34.4
36.88
36.95
17'
T
39.5
36.44
36.95
18
S
137.0
137.21
135.85
18'
S
134.7
137.75
135.85
19
D
129.3
130.32
129.65
19'
D
130.0
130.72
129.65
20
D
127.8
129.71
128.33
20'
D
128.0
129.74
128.33
21
D
126.1
127.92
126.11
21'
D
126.2
127.93
126.11
22
D
127.8
129.71
128.33
22'
D
128.0
129.74
128.33
23
D
129.3
130.32
129.65
23'
D
130.0
130.72
129.65
Spectral Data
Additional Data
Download
Type: 1H 600.0
Atom
Mult.(coupling const.)
Meas.
Shift
2'-H
br s
4.83
2-H
br s
4.83
4-H
5'-H
d
7.21
5-H
m
7.06
6'-H
td
6.63
6-H
td
6.59
7'-H
m
7.13
7-H
m
7.0
8'-H
d
6.74
8-H
d
6.65
11'-H
dd
1.83
11-H
br t
4.03
12'-H
t;m
2.15, 2.25
12-H
dd;dd
2.23, 2.82
14'-H
d
8.10
14-H
s
7.75
15'-H
m
3.99
15-H
br t
4.21
17'-H
dd;dd
2.74, 3.01
17-H
m
2.97
19'-H
m
7.01
19-H
m
7.13
20'-H
m
6.85
20-H
m
7.06
21'-H
m
6.84
21-H
m
7.06
22'-H
m
6.85
22-H
m
7.06
23'-H
m
7.01
23-H
m
7.13
24-H
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
hose_lotusv7
1
S
150.33
151.3
150.2
2
D
126.21
124.3
124.7
3
D
130.51
129.0
128.97
5
S
60.77
58.3
58.5
7
D
58.32
56.0
56.25
8
T
36.71
36.2
35.45
9
D
57.35
56.9
56.35
11
S
169.81
167.7
168.3
12
S
137.75
134.7
135.85
13
D
129.74
128.0
128.33
14
D
127.93
126.2
126.11
15
D
129.74
128.0
128.33
18
D
110.50
109.0
108.9
19
S
150.33
149.1
150.2
20
S
131.84
139.7
133.2
21
D
126.21
125.1
124.7
22
D
119.60
117.7
117.7
23
D
130.20
128.5
128.97
25
D
80.42
78.9
77.9
26
S
59.91
58.7
58.5
28
D
58.32
56.5
56.25
29
T
36.71
34.7
35.45
30
S
168.46
168.1
166.35
31
D
57.09
55.8
56.35
33
S
169.77
168.9
168.3
34
T
36.88
34.4
36.95
35
S
137.21
137.0
135.85
36
D
130.32
129.3
129.65
37
D
129.71
127.8
128.33
38
D
127.92
126.1
126.11
39
D
129.71
127.8
128.33
40
D
130.32
129.3
129.65
43
D
110.81
108.8
108.9
44
S
131.84
126.7
133.2
45
D
120.68
117.7
117.7
46
D
80.42
76.9
77.9
47
S
169.31
164.6
166.35
48
T
36.44
39.5
36.95
49
D
130.72
130.0
129.65
50
D
130.72
130.0
129.65
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
acd_lotusv7
1
S
150.20
151.3
150.33
2
D
124.70
124.3
126.21
3
D
128.97
129.0
130.51
5
S
58.50
58.3
60.77
7
D
56.25
56.0
58.32
8
T
35.45
36.2
36.71
9
D
56.35
56.9
57.35
11
S
168.30
167.7
169.81
12
S
135.85
134.7
137.75
13
D
128.33
128.0
129.74
14
D
126.11
126.2
127.93
15
D
128.33
128.0
129.74
18
D
108.90
109.0
110.5
19
S
150.20
149.1
150.33
20
S
133.20
139.7
131.84
21
D
124.70
125.1
126.21
22
D
117.70
117.7
119.6
23
D
128.97
128.5
130.2
25
D
77.90
78.9
80.42
26
S
58.50
58.7
59.91
28
D
56.25
56.5
58.32
29
T
35.45
34.7
36.71
30
S
166.35
168.1
168.46
31
D
56.35
55.8
57.09
33
S
168.30
168.9
169.77
34
T
36.95
34.4
36.88
35
S
135.85
137.0
137.21
36
D
129.65
129.3
130.32
37
D
128.33
127.8
129.71
38
D
126.11
126.1
127.92
39
D
128.33
127.8
129.71
40
D
129.65
129.3
130.32
43
D
108.90
108.8
110.81
44
S
133.20
126.7
131.84
45
D
117.70
117.7
120.68
46
D
77.90
76.9
80.42
47
S
166.35
164.6
169.31
48
T
36.95
39.5
36.44
49
D
129.65
130.0
130.72
50
D
129.65
130.0
130.72
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