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Type: 13C 50 Double click to get resizeable window!
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Atom |
Mult.(coupling const.) |
Meas. Shift |
| Prediction 0
| expt-1 ocmainz inhouse-2 | expt-2 RUB | Prediction 3 acd_lotusv7 | Prediction 4 hose_lotusv7 |
3
|
D |
30.25 |
| 30.3 | 30.1 | 30.17 | 30.15 | 30.12 |
4
|
T |
45.11 |
| 45.1 | 44.7 | 45.12 | 45.15 | 45.27 |
5
|
S |
140.93 |
| 137.8 | 140.0 | 140.85 | 141.01 | 140.43 |
6
|
S |
137.02 |
| 140.8 | 139.0 | 137.02 | 138.46 | 138.01 |
7
|
D |
45.08 |
| 45.0 | 44.8 | 45.01 | 45.1 | 44.91 |
9
|
Q |
22.47 |
| 22.4 | 22.6 | 22.3 | 22.4 |
10
|
D |
129.47 |
| 127.2 | 129.4 | 129.37 | 129.27 | 129.38 |
11
|
D |
129.47 |
| 127.2 | 129.4 | 129.27 | 129.38 |
12
|
D |
127.30 |
| 129.3 | 127.3 | 127.38 | 127.44 | 127.34 |
13
|
D |
127.30 |
| 129.3 | 127.3 | 127.44 | 127.34 |
14
|
Q |
18.15 |
| 18.0 | 19.0 | 18.13 | 18.1 | 18.57 |
15
|
S |
181.35 |
| 181.3 | 180.9 | 180.85 | 180.9 | 180.88 |
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Type: 1H 400 Double click to get resizeable window!
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Atom |
Mult.(coupling const.) |
Meas. Shift |
| expt-0 RUB |
1-H
|
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|
|
3-H
|
|
1.835 |
| 1.89 |
4-H
|
|
2.438 |
| 2.48 |
7-H
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|
3.695 |
| 3.74 |
8-H
|
|
0.889 |
| 0.94 |
9-H
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10-H
|
|
7.094 |
| 7.13 |
11-H
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12-H
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|
7.213 |
| 7.25 |
13-H
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14-H
|
|
1.486 |
| 1.54 |
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DOI for this dataset: 10.18716/nmrshiftdb2/20200142/sdbs_cdcl3
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