6-Chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03078 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H3ClF3NO2/c8-5-2-3(7(9,10)11)1-4(12-5)6(13)14/h1-2H,(H,13,14) | |
| Note 1 | 15?16 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 6-Chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 15 | 16 | |
|---|---|---|
| 15 | 8.136 | 0.79 |
| 16 | 0 | 7.923 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.92344 | 1.00037 | standard |
| 8.13615 | 0.979992 | standard |
| 7.92498 | 1.0 | standard |
| 8.13456 | 1.0 | standard |
| 7.92414 | 0.998017 | standard |
| 8.13547 | 1.0 | standard |
| 7.9238 | 1.0 | standard |
| 8.13574 | 1.0 | standard |
| 7.92375 | 0.996985 | standard |
| 8.13586 | 1.0 | standard |
| 7.92366 | 1.00001 | standard |
| 8.13589 | 1.00001 | standard |
| 7.92339 | 1.0 | standard |
| 8.13615 | 1.0 | standard |
| 7.92344 | 0.989901 | standard |
| 8.13615 | 1.0 | standard |
| 7.92339 | 1.0 | standard |
| 8.13615 | 1.0 | standard |
| 7.92339 | 1.0 | standard |
| 8.13615 | 1.0 | standard |
| 7.92344 | 1.00037 | standard |
| 8.13615 | 0.979993 | standard |
| 7.92344 | 1.00052 | standard |
| 8.13615 | 0.976887 | standard |
| 7.92344 | 0.97512 | standard |
| 8.13615 | 1.0 | standard |
| 7.92339 | 1.0 | standard |
| 8.13615 | 1.0 | standard |
| 7.92344 | 1.00077 | standard |
| 8.1361 | 1.00077 | standard |
| 7.92344 | 0.968031 | standard |
| 8.13615 | 1.0 | standard |
| 7.92339 | 1.0 | standard |
| 8.13615 | 1.0 | standard |
| 7.92339 | 1.0 | standard |
| 8.13615 | 1.0 | standard |