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Details
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This molecule with other stereoconfigurations:
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Type: 13C
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Atom |
Mult.(coupling const.) |
Prediction Shift |
| Prediction 0 hose_lotusv7 |
1
|
T |
110.70 |
| 108.76 |
2
|
S |
145.60 |
| 147.21 |
3
|
T |
40.89 |
| 38.14 |
4
|
S |
40.50 |
| 43.5 |
5
|
T |
35.91 |
| 38.34 |
6
|
D |
65.29 |
| 62.5 |
7
|
D |
56.30 |
| 61.0 |
8
|
S |
49.50 |
| 45.6 |
9
|
T |
26.24 |
| 35.15 |
10
|
T |
18.80 |
| 18.25 |
11
|
T |
32.42 |
| 35.15 |
12
|
S |
41.79 |
| 38.5 |
13
|
T |
70.80 |
| 66.85 |
15
|
S |
166.10 |
| 166.91 |
17
|
S |
130.03 |
| 129.35 |
18
|
D |
129.72 |
| 129.83 |
19
|
D |
128.67 |
| 128.66 |
|
Atom |
Mult.(coupling const.) |
Meas. Shift |
| expt-0
| Prediction 1 acd_lotusv7 | Prediction 2 hose_lotusv7 |
1
|
D |
123.35 |
| 124.0 | 123.6 | 123.38 |
2
|
D |
148.81 |
| 149.4 | 149.38 | 149.35 |
3
|
S |
155.76 |
| 156.4 | 156.22 | 156.08 |
4
|
D |
120.69 |
| 121.4 | 121.58 | 121.05 |
5
|
D |
136.51 |
| 137.2 | 136.98 | 137.05 |
6
|
S |
155.76 |
| 156.4 | 156.22 | 156.08 |
7
|
D |
148.81 |
| 149.4 | 149.38 | 149.35 |
8
|
D |
123.35 |
| 124.0 | 123.6 | 123.38 |
9
|
D |
136.51 |
| 137.2 | 136.98 | 137.05 |
10
|
D |
120.69 |
| 121.4 | 121.58 | 121.05 |
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|
Type: 13C Double click to get resizeable window!
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse database | expt-1
| Prediction 2 hose_lotusv7 |
1
|
D |
123.60 |
| 123.35 | 124.0 | 123.38 |
2
|
D |
149.38 |
| 148.81 | 149.4 | 149.35 |
3
|
S |
156.22 |
| 155.76 | 156.4 | 156.08 |
4
|
D |
121.58 |
| 120.69 | 121.4 | 121.05 |
5
|
D |
136.98 |
| 136.51 | 137.2 | 137.05 |
6
|
S |
156.22 |
| 155.76 | 156.4 | 156.08 |
7
|
D |
149.38 |
| 148.81 | 149.4 | 149.35 |
8
|
D |
123.60 |
| 123.35 | 124.0 | 123.38 |
9
|
D |
136.98 |
| 136.51 | 137.2 | 137.05 |
10
|
D |
121.58 |
| 120.69 | 121.4 | 121.05 |
|
Double click upper part to get resizeable window!
|
Type: 13C Double click to get resizeable window!
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 ocmainz inhouse database | expt-1
| Prediction 2 acd_lotusv7 |
1
|
D |
123.38 |
| 123.35 | 124.0 | 123.6 |
2
|
D |
149.35 |
| 148.81 | 149.4 | 149.38 |
3
|
S |
156.08 |
| 155.76 | 156.4 | 156.22 |
4
|
D |
121.05 |
| 120.69 | 121.4 | 121.58 |
5
|
D |
137.05 |
| 136.51 | 137.2 | 136.98 |
6
|
S |
156.08 |
| 155.76 | 156.4 | 156.22 |
7
|
D |
149.35 |
| 148.81 | 149.4 | 149.38 |
8
|
D |
123.38 |
| 123.35 | 124.0 | 123.6 |
9
|
D |
137.05 |
| 136.51 | 137.2 | 136.98 |
10
|
D |
121.05 |
| 120.69 | 121.4 | 121.58 |
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Double click upper part to get resizeable window!
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Type: 1H Unreported Double click to get resizeable window!
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|
Atom |
Mult.(coupling const.) |
Meas. Shift |
1-H
|
|
7.10 |
2-H
|
|
8.53 |
4-H
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8.27 |
5-H
|
|
7.62 |
7-H
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|
8.53 |
8-H
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|
7.10 |
9-H
|
|
7.62 |
10-H
|
|
8.27 |
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