2-(Trifluoromethoxy)terephthalonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02850 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H3F3N2O/c10-9(11,12)15-8-3-6(4-13)1-2-7(8)5-14/h1-3H | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-(Trifluoromethoxy)terephthalonitrile | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 16 | 17 | 18 | |
|---|---|---|---|
| 16 | 7.92 | 8.628 | 1.5 |
| 17 | 0 | 8.059 | 0 |
| 18 | 0 | 0 | 8.036 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.91154 | 0.446157 | standard |
| 7.91337 | 0.452717 | standard |
| 7.92592 | 0.549873 | standard |
| 7.92774 | 0.558332 | standard |
| 8.03519 | 1.00005 | standard |
| 8.03702 | 0.988157 | standard |
| 8.05184 | 0.839461 | standard |
| 8.06622 | 0.677558 | standard |
| 7.75721 | 0.0489091 | standard |
| 8.01479 | 1.0 | standard |
| 8.22328 | 0.0615561 | standard |
| 7.82198 | 0.0817501 | standard |
| 7.96925 | 0.540662 | standard |
| 8.02195 | 1.0 | standard |
| 8.16046 | 0.110694 | standard |
| 7.852 | 0.107139 | standard |
| 7.9612 | 0.459022 | standard |
| 8.02615 | 1.0 | standard |
| 8.13079 | 0.150828 | standard |
| 7.86139 | 0.11705 | standard |
| 7.95817 | 0.432218 | standard |
| 8.02778 | 1.00001 | standard |
| 8.12132 | 0.167013 | standard |
| 7.86859 | 0.125397 | standard |
| 7.95557 | 0.410718 | standard |
| 8.02924 | 1.0 | standard |
| 8.11396 | 0.180472 | standard |
| 7.89273 | 0.187774 | standard |
| 7.89798 | 0.197281 | standard |
| 7.93584 | 0.335851 | standard |
| 7.94103 | 0.357321 | standard |
| 8.03983 | 1.0 | standard |
| 8.08345 | 0.290216 | standard |
| 7.90244 | 0.356377 | standard |
| 7.90608 | 0.370774 | standard |
| 7.93118 | 0.530458 | standard |
| 7.93482 | 0.550338 | standard |
| 8.0344 | 0.966822 | standard |
| 8.03832 | 1.00004 | standard |
| 8.04548 | 0.968188 | standard |
| 8.07449 | 0.547451 | standard |
| 7.90707 | 0.411212 | standard |
| 7.90989 | 0.424988 | standard |
| 7.92857 | 0.555802 | standard |
| 7.93139 | 0.570645 | standard |
| 8.03476 | 1.00002 | standard |
| 8.03752 | 0.991508 | standard |
| 8.04868 | 0.889549 | standard |
| 8.07028 | 0.629576 | standard |
| 7.90971 | 0.42605 | standard |
| 7.91206 | 0.438414 | standard |
| 7.92695 | 0.543258 | standard |
| 7.92931 | 0.554537 | standard |
| 8.03505 | 1.00007 | standard |
| 8.03724 | 0.983257 | standard |
| 8.05054 | 0.854214 | standard |
| 8.0678 | 0.65443 | standard |
| 7.91154 | 0.446156 | standard |
| 7.91337 | 0.452716 | standard |
| 7.92592 | 0.549875 | standard |
| 7.92774 | 0.558333 | standard |
| 8.03519 | 1.00005 | standard |
| 8.03702 | 0.988157 | standard |
| 8.05184 | 0.839457 | standard |
| 8.06622 | 0.677552 | standard |
| 7.91275 | 0.453472 | standard |
| 7.91441 | 0.456117 | standard |
| 7.92517 | 0.550278 | standard |
| 7.92666 | 0.548351 | standard |
| 8.03538 | 0.998793 | standard |
| 8.03686 | 1.0 | standard |
| 8.05273 | 0.82022 | standard |
| 8.06513 | 0.684295 | standard |
| 7.91335 | 0.474441 | standard |
| 7.91481 | 0.477038 | standard |
| 7.92484 | 0.558875 | standard |
| 7.9263 | 0.556719 | standard |
| 8.03531 | 0.999157 | standard |
| 8.03693 | 1.00028 | standard |
| 8.05313 | 0.83792 | standard |
| 8.06463 | 0.708352 | standard |
| 7.91372 | 0.468546 | standard |
| 7.91513 | 0.471196 | standard |
| 7.92452 | 0.546586 | standard |
| 7.92593 | 0.544355 | standard |
| 8.03542 | 0.99965 | standard |
| 8.03682 | 1.00046 | standard |
| 8.05343 | 0.822204 | standard |
| 8.06424 | 0.702918 | standard |
| 7.91452 | 0.484909 | standard |
| 7.91562 | 0.487418 | standard |
| 7.92399 | 0.543084 | standard |
| 7.92526 | 0.540726 | standard |
| 8.03549 | 0.999513 | standard |
| 8.03675 | 1.00005 | standard |
| 8.05402 | 0.816835 | standard |
| 8.06364 | 0.711337 | standard |
| 7.91477 | 0.463199 | standard |
| 7.91596 | 0.465879 | standard |
| 7.92379 | 0.52786 | standard |
| 7.92497 | 0.525532 | standard |
| 8.03562 | 1.0003 | standard |
| 8.03662 | 1.00067 | standard |
| 8.05422 | 0.791036 | standard |
| 8.06334 | 0.69414 | standard |
| 7.91507 | 0.476989 | standard |
| 7.91616 | 0.479586 | standard |
| 7.92369 | 0.540083 | standard |
| 7.92478 | 0.537809 | standard |
| 8.03558 | 0.999654 | standard |
| 8.03666 | 1.0 | standard |
| 8.05452 | 0.804896 | standard |
| 8.06315 | 0.711191 | standard |
| 7.9162 | 0.468268 | standard |
| 7.91711 | 0.47109 | standard |
| 7.92283 | 0.516119 | standard |
| 7.92375 | 0.513563 | standard |
| 8.03575 | 1.00003 | standard |
| 8.03648 | 1.00016 | standard |
| 8.05541 | 0.778415 | standard |
| 8.06205 | 0.708295 | standard |