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Details
This molecule with other stereoconfigurations:
Spectral Data
Additional Data
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1H Spectrum
20185616 Rating: 10
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rtf
experimental section (format: berkessel.vm)
experimental section (format: griesbeck.vm)
experimental section (format: report.vm)
experimental section (format: schmalz.vm)
cml
NMReDATA
NMR Record
file
Spectral Data
Additional Data
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Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
Prediction 0
hose_lotusv7
2
S
93.00
97.76
3
D
97.50
103.3
5
D
70.50
72.23
6
D
66.90
76.65
7
T
40.34
41.0
8
S
40.94
39.81
9
D
49.57
51.05
10
S
63.50
70.41
12
D
56.90
56.05
13
T
30.15
37.24
14
S
140.00
147.38
15
D
122.00
129.85
16
D
82.90
73.03
17
T
35.20
35.41
18
D
68.40
70.82
20
D
73.55
74.55
21
S
213.00
213.9
22
S
67.30
48.43
23
S
82.40
85.6
24
T
43.60
37.62
25
D
136.00
129.74
26
S
137.50
155.52
28
Q
21.40
21.65
30
Q
57.90
60.2
31
Q
21.40
21.13
34
Q
17.60
21.79
36
S
160.20
141.74
37
D
114.50
116.2
38
S
174.50
174.09
40
T
72.10
72.17
Spectral Data
Additional Data
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Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
Prediction 0
acd_lotusv7
2
S
97.76
93.0
3
D
103.30
97.5
5
D
72.23
70.5
6
D
76.65
66.9
7
T
41.00
40.34
8
S
39.81
40.94
9
D
51.05
49.57
10
S
70.41
63.5
12
D
56.05
56.9
13
T
37.24
30.15
14
S
147.38
140.0
15
D
129.85
122.0
16
D
73.03
82.9
17
T
35.41
35.2
18
D
70.82
68.4
20
D
74.55
73.55
21
S
213.90
213.0
22
S
48.43
67.3
23
S
85.60
82.4
24
T
37.62
43.6
25
D
129.74
136.0
26
S
155.52
137.5
28
Q
21.65
21.4
30
Q
60.20
57.9
31
Q
21.13
21.4
34
Q
21.79
17.6
36
S
141.74
160.2
37
D
116.20
114.5
38
S
174.09
174.5
40
T
72.17
72.1
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