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Details
This molecule without stereoconfiguration:
This molecule with other stereoconfigurations:
General
NMReDATA_chemie koeln_Classics in Spectroscopy/Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO)
Spectral Data
Additional Data
Download
Type: 13C 100.0
Atom
Mult.(coupling const.)
Meas.
Shift
Prediction 0
acd_lotusv7
Prediction 1
hose_lotusv7
4
S
197.4
196.7
197.4
5
S
165.4
163.0
165.4
7
S
163.3
165.2
163.3
9
S
162.8
162.5
162.8
4'
S
148.0
147.9
148.0
3'
S
146.1
146.45
146.1
1'
S
131.0
131.2
131.0
6'
D
118.0
117.8
118.0
2'
D
114.2
114.3
114.2
5'
D
112.0
112.25
112.0
10
S
103.6
103.5
103.6
1''
D
100.9
100.15
100.9
1'''
D
99.8
99.9
100.29
6
D
96.8
96.7
96.8
8
D
95.9
95.8
95.9
2
D
78.8
78.4
78.8
3''
D
76.6
76.4
76.6
5''
D
75.7
75.6
75.7
2''
D
73.3
73.1
73.7
4'''
D
72.5
72.16
72.5
3'''
D
71.1
70.57
70.69
2'''
D
70.6
70.53
70.36
4''
D
69.9
70.25
70.0
5'''
D
68.7
68.43
68.32
6''
T
66.4
66.2
66.4
4'-OCH3
Q
56.0
55.5
55.55
3
T
42.3
42.0
42.3
6'''
Q
18.2
17.8
18.2
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
hose_lotusv7
36
S
196.70
197.4
197.4
28
S
165.20
163.3
163.3
35
S
163.00
165.4
165.4
30
S
162.50
162.8
162.8
42
S
147.90
148.0
148.0
40
S
146.45
146.1
146.1
37
S
131.20
131.0
131.0
39
D
117.80
118.0
118.0
38
D
114.30
114.2
114.2
41
D
112.25
112.0
112.0
32
S
103.50
103.6
103.6
24
D
100.15
100.9
100.9
21
D
99.90
99.8
100.29
31
D
96.70
96.8
96.8
29
D
95.80
95.9
95.9
33
D
78.40
78.8
78.8
18
D
76.40
76.6
76.6
16
D
75.60
75.7
75.7
19
D
73.10
73.3
73.7
23
D
72.16
72.5
72.5
22
D
70.57
71.1
70.69
20
D
70.53
70.6
70.36
17
D
70.25
69.9
70.0
26
D
68.43
68.7
68.32
25
T
66.20
66.4
66.4
43
Q
55.50
56.0
55.55
34
T
42.00
42.3
42.3
27
Q
17.80
18.2
18.2
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
acd_lotusv7
36
S
197.40
197.4
196.7
35
S
165.40
165.4
163.0
28
S
163.30
163.3
165.2
30
S
162.80
162.8
162.5
42
S
148.00
148.0
147.9
40
S
146.10
146.1
146.45
37
S
131.00
131.0
131.2
39
D
118.00
118.0
117.8
38
D
114.20
114.2
114.3
41
D
112.00
112.0
112.25
32
S
103.60
103.6
103.5
24
D
100.90
100.9
100.15
21
D
100.29
99.8
99.9
31
D
96.80
96.8
96.7
29
D
95.90
95.9
95.8
33
D
78.80
78.8
78.4
18
D
76.60
76.6
76.4
16
D
75.70
75.7
75.6
19
D
73.70
73.3
73.1
23
D
72.50
72.5
72.16
22
D
70.69
71.1
70.57
20
D
70.36
70.6
70.53
17
D
70.00
69.9
70.25
26
D
68.32
68.7
68.43
25
T
66.40
66.4
66.2
43
Q
55.55
56.0
55.5
34
T
42.30
42.3
42.0
27
Q
18.20
18.2
17.8
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