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Details
This molecule with some stereoconfiguration:
General
spartan/
Spectral Data
Additional Data
Download
Type: 13C Unreported
Atom
Mult.(coupling const.)
Meas.
Shift
calc-0
spartan
Prediction 1
acd_lotusv7
Prediction 2
hose_lotusv7
1
D
118.6
119.995
117.76
117.94
2
D
119.8
116.804
118.97
119.52
3
D
121.9
122.31
120.8
121.25
4
D
112.1
107.976
110.96
110.93
5
S
138.1
133.017
136.03
136.27
6
S
128.4
123.853
127.25
127.32
7
S
135.7
133.501
134.18
135.7
8
S
107.8
103.783
107.33
107.8
9
T
22.4
21.0655
19.75
21.72
10
D
61.8
49.6874
58.29
61.8
11
T
54.5
46.3574
52.3
54.5
12
T
34.7
32.0372
30.84
34.7
13
D
37.5
30.9499
35.45
37.5
14
D
41.2
34.6027
36.7
41.2
15
T
62.3
53.3344
57.11
62.3
16
T
24.4
21.7162
24.16
24.4
17
D
53.8
46.2879
52.34
53.8
18
D
68.7
57.907
67.47
68.7
19
T
33.5
28.4149
31.22
33.5
20
S
175.4
172.287
174.44
175.45
21
Q
52.2
47.0064
51.63
52.2
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse database
calc-1
spartan
Prediction 2
hose_lotusv7
1
D
117.76
118.6
119.995
117.94
2
D
118.97
119.8
116.804
119.52
3
D
120.80
121.9
122.31
121.25
4
D
110.96
112.1
107.976
110.93
5
S
136.03
138.1
133.017
136.27
6
S
127.25
128.4
123.853
127.32
7
S
134.18
135.7
133.501
135.7
8
S
107.33
107.8
103.783
107.8
9
T
19.75
22.4
21.0655
21.72
10
D
58.29
61.8
49.6874
61.8
11
T
52.30
54.5
46.3574
54.5
12
T
30.84
34.7
32.0372
34.7
13
D
35.45
37.5
30.9499
37.5
14
D
36.70
41.2
34.6027
41.2
15
T
57.11
62.3
53.3344
62.3
16
T
24.16
24.4
21.7162
24.4
17
D
52.34
53.8
46.2879
53.8
18
D
67.47
68.7
57.907
68.7
19
T
31.22
33.5
28.4149
33.5
20
S
174.44
175.4
172.287
175.45
21
Q
51.63
52.2
47.0064
52.2
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse database
calc-1
spartan
Prediction 2
acd_lotusv7
1
D
117.94
118.6
119.995
117.76
2
D
119.52
119.8
116.804
118.97
3
D
121.25
121.9
122.31
120.8
4
D
110.93
112.1
107.976
110.96
5
S
136.27
138.1
133.017
136.03
6
S
127.32
128.4
123.853
127.25
7
S
135.70
135.7
133.501
134.18
8
S
107.80
107.8
103.783
107.33
9
T
21.72
22.4
21.0655
19.75
10
D
61.80
61.8
49.6874
58.29
11
T
54.50
54.5
46.3574
52.3
12
T
34.70
34.7
32.0372
30.84
13
D
37.50
37.5
30.9499
35.45
14
D
41.20
41.2
34.6027
36.7
15
T
62.30
62.3
53.3344
57.11
16
T
24.40
24.4
21.7162
24.16
17
D
53.80
53.8
46.2879
52.34
18
D
68.70
68.7
57.907
67.47
19
T
33.50
33.5
28.4149
31.22
20
S
175.45
175.4
172.287
174.44
21
Q
52.20
52.2
47.0064
51.63
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