2-Fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.05676 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H3F4NO2/c8-5-4(6(13)14)3(1-2-12-5)7(9,10)11/h1-2H,(H,13,14) | |
| Note 1 | 15?16 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-Fluoro-4-(trifluoromethyl)pyridine-3-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 | 8.358 | 5.72 |
| 16 | 0 | 7.658 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.65292 | 1.00002 | standard |
| 7.66243 | 1.00002 | standard |
| 8.35298 | 1.00002 | standard |
| 8.36248 | 1.00002 | standard |
| 7.57921 | 0.682577 | standard |
| 7.72186 | 1.0 | standard |
| 8.29354 | 0.999975 | standard |
| 8.43629 | 0.682538 | standard |
| 7.6069 | 0.7743 | standard |
| 7.70215 | 0.99996 | standard |
| 8.31336 | 1.0 | standard |
| 8.4085 | 0.774359 | standard |
| 7.62026 | 0.825233 | standard |
| 7.69164 | 1.00001 | standard |
| 8.32386 | 1.00001 | standard |
| 8.39524 | 0.825233 | standard |
| 7.62461 | 0.843001 | standard |
| 7.68798 | 1.00002 | standard |
| 8.32743 | 0.999944 | standard |
| 8.39089 | 0.842913 | standard |
| 7.62798 | 0.857457 | standard |
| 7.68511 | 1.00002 | standard |
| 8.3303 | 1.00002 | standard |
| 8.38743 | 0.857457 | standard |
| 7.64312 | 0.92575 | standard |
| 7.67173 | 0.999842 | standard |
| 8.34377 | 1.00002 | standard |
| 8.37228 | 0.925945 | standard |
| 7.64807 | 0.949998 | standard |
| 7.66708 | 1.00002 | standard |
| 8.34832 | 1.00002 | standard |
| 8.36733 | 0.949998 | standard |
| 7.65055 | 0.962263 | standard |
| 7.6648 | 1.00002 | standard |
| 8.3507 | 1.00002 | standard |
| 8.36496 | 0.962263 | standard |
| 7.65193 | 0.999541 | standard |
| 7.66342 | 0.999541 | standard |
| 8.35209 | 1.00003 | standard |
| 8.36347 | 1.00002 | standard |
| 7.65292 | 1.00002 | standard |
| 7.66243 | 1.00002 | standard |
| 8.35298 | 1.00002 | standard |
| 8.36248 | 1.00002 | standard |
| 7.65361 | 1.00003 | standard |
| 7.66173 | 1.00003 | standard |
| 8.35367 | 1.00003 | standard |
| 8.36179 | 1.00003 | standard |
| 7.65391 | 1.00002 | standard |
| 7.66153 | 1.00002 | standard |
| 8.35397 | 1.00002 | standard |
| 8.36159 | 1.00002 | standard |
| 7.65411 | 1.00003 | standard |
| 7.66124 | 1.00003 | standard |
| 8.35417 | 1.00003 | standard |
| 8.36129 | 1.00003 | standard |
| 7.65451 | 1.00003 | standard |
| 7.66084 | 1.00003 | standard |
| 8.35456 | 1.00003 | standard |
| 8.3609 | 1.00003 | standard |
| 7.6547 | 1.00002 | standard |
| 7.66074 | 1.00002 | standard |
| 8.35476 | 1.00002 | standard |
| 8.3608 | 1.00002 | standard |
| 7.6549 | 1.00003 | standard |
| 7.66054 | 1.00003 | standard |
| 8.35486 | 0.999047 | standard |
| 8.3606 | 0.999047 | standard |
| 7.65549 | 0.998774 | standard |
| 7.65995 | 0.998775 | standard |
| 8.35555 | 1.00003 | standard |
| 8.35991 | 1.00003 | standard |