2-[3-(Trifluoromethyl)phenyl]isothiazol-3(2H)-one
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03391 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H6F3NOS/c11-10(12,13)7-2-1-3-8(6-7)14-9(15)4-5-16-14/h1-6H | |
| Note 1 | 18?19 | |
| Note 2 | 20?21 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-[3-(Trifluoromethyl)phenyl]isothiazol-3(2H)-one | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 17 | 18 | 19 | 20 | 21 | 22 | |
|---|---|---|---|---|---|---|
| 17 | 7.738 | 8.008 | 8.091 | 0 | 0 | 0 |
| 18 | 0 | 7.771 | 1.5 | 0 | 0 | 1.558 |
| 19 | 0 | 0 | 7.829 | 0 | 0 | 1.504 |
| 20 | 0 | 0 | 0 | 6.409 | 6.427 | 0 |
| 21 | 0 | 0 | 0 | 0 | 8.699 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 7.905 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.40327 | 0.78568 | standard |
| 6.41397 | 0.78568 | standard |
| 7.7229 | 0.23596 | standard |
| 7.73606 | 0.700537 | standard |
| 7.74917 | 0.642614 | standard |
| 7.76571 | 0.682307 | standard |
| 7.77896 | 0.321069 | standard |
| 7.82319 | 0.556474 | standard |
| 7.83611 | 0.428155 | standard |
| 7.90543 | 1.00001 | standard |
| 8.69338 | 0.785693 | standard |
| 8.70408 | 0.785693 | standard |
| 6.32551 | 0.223402 | standard |
| 6.48601 | 0.253865 | standard |
| 7.78081 | 1.0 | standard |
| 7.88476 | 0.381624 | standard |
| 8.62124 | 0.254992 | standard |
| 8.78174 | 0.224116 | standard |
| 6.35384 | 0.258255 | standard |
| 6.46083 | 0.278785 | standard |
| 7.77713 | 1.0 | standard |
| 7.90256 | 0.39102 | standard |
| 8.64642 | 0.27931 | standard |
| 8.75342 | 0.258642 | standard |
| 6.3678 | 0.310469 | standard |
| 6.44805 | 0.327831 | standard |
| 7.60307 | 0.0213131 | standard |
| 7.77459 | 1.0 | standard |
| 7.85381 | 0.15823 | standard |
| 7.90614 | 0.431347 | standard |
| 8.6593 | 0.328169 | standard |
| 8.73955 | 0.310738 | standard |
| 6.37236 | 0.347275 | standard |
| 6.44369 | 0.36308 | standard |
| 7.61884 | 0.0254821 | standard |
| 7.77336 | 1.0 | standard |
| 7.90753 | 0.497608 | standard |
| 8.66356 | 0.363374 | standard |
| 8.73489 | 0.347514 | standard |
| 6.37602 | 0.375423 | standard |
| 6.44023 | 0.390408 | standard |
| 7.63149 | 0.02954 | standard |
| 7.77026 | 1.0 | standard |
| 7.90569 | 0.53907 | standard |
| 8.66703 | 0.390662 | standard |
| 8.73123 | 0.375634 | standard |
| 6.39247 | 0.529882 | standard |
| 6.42457 | 0.529885 | standard |
| 7.68793 | 0.071548 | standard |
| 7.72717 | 0.310462 | standard |
| 7.76206 | 1.00002 | standard |
| 7.78824 | 0.198505 | standard |
| 7.79607 | 0.211759 | standard |
| 7.80736 | 0.356616 | standard |
| 7.81269 | 0.379808 | standard |
| 7.83908 | 0.164498 | standard |
| 7.84718 | 0.180614 | standard |
| 7.86061 | 0.149211 | standard |
| 7.90597 | 0.681141 | standard |
| 8.68278 | 0.529969 | standard |
| 8.71488 | 0.529959 | standard |
| 6.39782 | 0.649428 | standard |
| 6.41922 | 0.649429 | standard |
| 7.70588 | 0.124476 | standard |
| 7.7321 | 0.448928 | standard |
| 7.75651 | 1.00014 | standard |
| 7.76328 | 0.697842 | standard |
| 7.7868 | 0.214567 | standard |
| 7.818 | 0.426494 | standard |
| 7.83714 | 0.211882 | standard |
| 7.84257 | 0.266341 | standard |
| 7.90563 | 0.824617 | standard |
| 8.68803 | 0.649474 | standard |
| 8.70943 | 0.64947 | standard |
| 6.4005 | 0.783291 | standard |
| 6.41655 | 0.783292 | standard |
| 7.71453 | 0.185622 | standard |
| 7.73419 | 0.613242 | standard |
| 7.75331 | 0.805451 | standard |
| 7.76426 | 0.730632 | standard |
| 7.78001 | 0.219056 | standard |
| 7.7831 | 0.249906 | standard |
| 7.82071 | 0.538064 | standard |
| 7.83963 | 0.373244 | standard |
| 7.90553 | 1.00001 | standard |
| 8.69071 | 0.783322 | standard |
| 8.70676 | 0.78332 | standard |
| 6.40218 | 0.78562 | standard |
| 6.41496 | 0.78562 | standard |
| 7.71958 | 0.213427 | standard |
| 7.73535 | 0.668677 | standard |
| 7.75091 | 0.699569 | standard |
| 7.76499 | 0.699125 | standard |
| 7.78072 | 0.286175 | standard |
| 7.82221 | 0.556717 | standard |
| 7.83754 | 0.406867 | standard |
| 7.90546 | 1.00005 | standard |
| 8.69229 | 0.785639 | standard |
| 8.70507 | 0.785638 | standard |
| 6.40327 | 0.785676 | standard |
| 6.41397 | 0.785676 | standard |
| 7.7229 | 0.235957 | standard |
| 7.73606 | 0.700532 | standard |
| 7.74917 | 0.642616 | standard |
| 7.76571 | 0.682311 | standard |
| 7.77896 | 0.321067 | standard |
| 7.82319 | 0.556476 | standard |
| 7.83611 | 0.428155 | standard |
| 7.90543 | 1.00001 | standard |
| 8.69338 | 0.78569 | standard |
| 8.70408 | 0.785689 | standard |
| 6.40396 | 0.785542 | standard |
| 6.41318 | 0.785542 | standard |
| 7.72518 | 0.253166 | standard |
| 7.7365 | 0.721337 | standard |
| 7.74778 | 0.604422 | standard |
| 7.76638 | 0.665902 | standard |
| 7.7777 | 0.345219 | standard |
| 7.82396 | 0.56021 | standard |
| 7.83514 | 0.441027 | standard |
| 7.90541 | 1.00029 | standard |
| 8.69408 | 0.785552 | standard |
| 8.70329 | 0.785551 | standard |
| 6.40426 | 0.784868 | standard |
| 6.41288 | 0.784868 | standard |
| 7.72607 | 0.260269 | standard |
| 7.73667 | 0.728417 | standard |
| 7.74724 | 0.589405 | standard |
| 7.76657 | 0.652574 | standard |
| 7.77722 | 0.352509 | standard |
| 7.82425 | 0.554983 | standard |
| 7.83475 | 0.445859 | standard |
| 7.90541 | 1.00032 | standard |
| 8.69437 | 0.784877 | standard |
| 8.70299 | 0.784876 | standard |
| 6.40456 | 0.785253 | standard |
| 6.41258 | 0.785253 | standard |
| 7.72681 | 0.267284 | standard |
| 7.73679 | 0.735039 | standard |
| 7.74674 | 0.576222 | standard |
| 7.76681 | 0.647496 | standard |
| 7.77677 | 0.365393 | standard |
| 7.82455 | 0.552336 | standard |
| 7.83441 | 0.451695 | standard |
| 7.90542 | 1.00023 | standard |
| 8.69467 | 0.78526 | standard |
| 8.7027 | 0.78526 | standard |
| 6.40505 | 0.783393 | standard |
| 6.41219 | 0.783393 | standard |
| 7.72815 | 0.277844 | standard |
| 7.737 | 0.741696 | standard |
| 7.74585 | 0.553248 | standard |
| 7.76725 | 0.630154 | standard |
| 7.77603 | 0.378156 | standard |
| 7.825 | 0.545726 | standard |
| 7.83382 | 0.453046 | standard |
| 7.90541 | 1.00039 | standard |
| 8.69507 | 0.783399 | standard |
| 8.7022 | 0.783398 | standard |
| 6.40525 | 0.792417 | standard |
| 6.41199 | 0.792417 | standard |
| 7.7287 | 0.286847 | standard |
| 7.73708 | 0.753354 | standard |
| 7.74545 | 0.550467 | standard |
| 7.76733 | 0.630149 | standard |
| 7.77573 | 0.389561 | standard |
| 7.8252 | 0.54829 | standard |
| 7.83357 | 0.470413 | standard |
| 7.90541 | 1.00038 | standard |
| 8.69527 | 0.791904 | standard |
| 8.7021 | 0.791904 | standard |
| 6.40535 | 0.790164 | standard |
| 6.41179 | 0.790164 | standard |
| 7.72919 | 0.290861 | standard |
| 7.73715 | 0.754572 | standard |
| 7.74515 | 0.540825 | standard |
| 7.76754 | 0.630689 | standard |
| 7.77555 | 0.39759 | standard |
| 7.82539 | 0.547033 | standard |
| 7.83338 | 0.473645 | standard |
| 7.90542 | 1.00028 | standard |
| 8.69546 | 0.790169 | standard |
| 8.7019 | 0.790169 | standard |
| 6.40614 | 0.781581 | standard |
| 6.4111 | 0.781581 | standard |
| 7.73127 | 0.309253 | standard |
| 7.73742 | 0.758792 | standard |
| 7.74357 | 0.500582 | standard |
| 7.76827 | 0.596683 | standard |
| 7.77441 | 0.421042 | standard |
| 7.82625 | 0.538124 | standard |
| 7.83238 | 0.481237 | standard |
| 7.90542 | 1.00036 | standard |
| 8.69626 | 0.782307 | standard |
| 8.70111 | 0.782307 | standard |