3-(2-Thienyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-5-ol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.06744 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H6F3NO2S/c9-8(10,11)7(13)4-5(12-14-7)6-2-1-3-15-6/h1-3,13H,4H2/t7-/m0/s1 | |
| Note 1 | 19?20 | |
| Note 2 | 17?18 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-(2-Thienyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-5-ol | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 16 | 17 | 18 | 19 | 20 | |
|---|---|---|---|---|---|
| 16 | 7.189 | 4.63 | 4.63 | 0 | 0 |
| 17 | 0 | 7.453 | 0 | 0 | 0 |
| 18 | 0 | 0 | 7.643 | 0 | 0 |
| 19 | 0 | 0 | 0 | 3.524 | -21.384 |
| 20 | 0 | 0 | 0 | 0 | 3.984 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.50583 | 0.856984 | standard |
| 3.54154 | 1.0 | standard |
| 3.96665 | 1.0 | standard |
| 4.00236 | 0.856985 | standard |
| 7.18082 | 0.494559 | standard |
| 7.18852 | 0.965851 | standard |
| 7.19613 | 0.522207 | standard |
| 7.44969 | 0.991715 | standard |
| 7.4574 | 0.940093 | standard |
| 7.63924 | 0.965863 | standard |
| 7.64695 | 0.965851 | standard |
| 3.1344 | 0.137822 | standard |
| 3.66906 | 0.999989 | standard |
| 3.83913 | 1.0 | standard |
| 4.37379 | 0.137923 | standard |
| 7.05757 | 0.172128 | standard |
| 7.16965 | 0.50813 | standard |
| 7.28184 | 0.557898 | standard |
| 7.40884 | 0.828592 | standard |
| 7.52237 | 0.450797 | standard |
| 7.59451 | 0.74419 | standard |
| 7.70601 | 0.455909 | standard |
| 3.28515 | 0.241512 | standard |
| 3.64153 | 0.999992 | standard |
| 3.86657 | 1.0 | standard |
| 4.22304 | 0.241547 | standard |
| 7.10411 | 0.226719 | standard |
| 7.17994 | 0.60361 | standard |
| 7.25582 | 0.507144 | standard |
| 7.42083 | 0.822541 | standard |
| 7.49693 | 0.498428 | standard |
| 7.60857 | 0.753842 | standard |
| 7.68405 | 0.549953 | standard |
| 3.35468 | 0.332466 | standard |
| 3.62198 | 0.999994 | standard |
| 3.88621 | 1.0 | standard |
| 4.15352 | 0.332484 | standard |
| 7.12646 | 0.268235 | standard |
| 7.18368 | 0.667776 | standard |
| 7.24094 | 0.494568 | standard |
| 7.4279 | 0.829084 | standard |
| 7.48526 | 0.563655 | standard |
| 7.61638 | 0.773219 | standard |
| 7.67335 | 0.613289 | standard |
| 3.3767 | 0.372143 | standard |
| 3.61424 | 0.999995 | standard |
| 3.89395 | 1.0 | standard |
| 4.1315 | 0.372158 | standard |
| 7.13375 | 0.285551 | standard |
| 7.18465 | 0.692888 | standard |
| 7.2356 | 0.49289 | standard |
| 7.43041 | 0.838861 | standard |
| 7.48147 | 0.591188 | standard |
| 7.61911 | 0.786831 | standard |
| 7.6699 | 0.638005 | standard |
| 3.39375 | 0.408147 | standard |
| 3.6076 | 0.999995 | standard |
| 3.90059 | 1.0 | standard |
| 4.11444 | 0.408158 | standard |
| 7.13957 | 0.30096 | standard |
| 7.18543 | 0.714657 | standard |
| 7.23134 | 0.49261 | standard |
| 7.43248 | 0.855715 | standard |
| 7.47847 | 0.61866 | standard |
| 7.62134 | 0.808013 | standard |
| 7.66714 | 0.663155 | standard |
| 3.46477 | 0.632046 | standard |
| 3.57169 | 0.999998 | standard |
| 3.9365 | 1.0 | standard |
| 4.04342 | 0.632049 | standard |
| 7.16472 | 0.39431 | standard |
| 7.18779 | 0.843637 | standard |
| 7.21086 | 0.504887 | standard |
| 7.44247 | 0.918648 | standard |
| 7.46555 | 0.78385 | standard |
| 7.63182 | 0.890558 | standard |
| 7.65485 | 0.81149 | standard |
| 3.486 | 0.73521 | standard |
| 3.55731 | 0.999999 | standard |
| 3.95088 | 1.0 | standard |
| 4.0222 | 0.735211 | standard |
| 7.17282 | 0.436533 | standard |
| 7.18823 | 0.899896 | standard |
| 7.20364 | 0.515216 | standard |
| 7.44603 | 0.951789 | standard |
| 7.4614 | 0.855513 | standard |
| 7.63548 | 0.931437 | standard |
| 7.6509 | 0.875239 | standard |
| 3.49611 | 0.793611 | standard |
| 3.54957 | 0.999999 | standard |
| 3.95862 | 1.0 | standard |
| 4.01208 | 0.793612 | standard |
| 7.17687 | 0.460672 | standard |
| 7.18842 | 0.931611 | standard |
| 7.19989 | 0.522382 | standard |
| 7.44786 | 0.970663 | standard |
| 7.45938 | 0.896405 | standard |
| 7.63736 | 0.955113 | standard |
| 7.64892 | 0.911509 | standard |
| 3.50196 | 0.831017 | standard |
| 3.54481 | 1.0 | standard |
| 3.96338 | 1.0 | standard |
| 4.00623 | 0.831017 | standard |
| 7.17924 | 0.476609 | standard |
| 7.18842 | 0.951285 | standard |
| 7.19771 | 0.52573 | standard |
| 7.449 | 0.983635 | standard |
| 7.45819 | 0.922619 | standard |
| 7.6385 | 0.969864 | standard |
| 7.64774 | 0.934852 | standard |
| 3.50583 | 0.856982 | standard |
| 3.54154 | 1.0 | standard |
| 3.96665 | 1.0 | standard |
| 4.00236 | 0.856982 | standard |
| 7.18082 | 0.494559 | standard |
| 7.18852 | 0.965851 | standard |
| 7.19613 | 0.522208 | standard |
| 7.44969 | 0.991715 | standard |
| 7.4574 | 0.940093 | standard |
| 7.63924 | 0.965863 | standard |
| 7.64695 | 0.965851 | standard |
| 3.50861 | 0.876054 | standard |
| 3.53916 | 1.0 | standard |
| 3.96903 | 1.0 | standard |
| 3.99958 | 0.876055 | standard |
| 7.1819 | 0.501234 | standard |
| 7.18852 | 0.975176 | standard |
| 7.19514 | 0.52433 | standard |
| 7.45029 | 0.999095 | standard |
| 7.45681 | 0.954427 | standard |
| 7.63983 | 0.97673 | standard |
| 7.64635 | 0.976723 | standard |
| 3.5097 | 0.882792 | standard |
| 3.53817 | 0.998852 | standard |
| 3.97002 | 0.998852 | standard |
| 3.99849 | 0.882792 | standard |
| 7.1824 | 0.50422 | standard |
| 7.18852 | 0.978757 | standard |
| 7.19465 | 0.525838 | standard |
| 7.45048 | 1.00007 | standard |
| 7.45661 | 0.958223 | standard |
| 7.64003 | 0.979118 | standard |
| 7.64616 | 0.979112 | standard |
| 3.51059 | 0.887419 | standard |
| 3.53737 | 0.996379 | standard |
| 3.97082 | 0.996379 | standard |
| 3.9976 | 0.887419 | standard |
| 7.18279 | 0.50565 | standard |
| 7.18852 | 0.980082 | standard |
| 7.19425 | 0.52594 | standard |
| 7.45068 | 1.00007 | standard |
| 7.45641 | 0.960798 | standard |
| 7.64023 | 0.980409 | standard |
| 7.64596 | 0.980404 | standard |
| 3.51218 | 0.902162 | standard |
| 3.53599 | 1.0 | standard |
| 3.97221 | 1.0 | standard |
| 3.99601 | 0.902162 | standard |
| 7.18338 | 0.519949 | standard |
| 7.18852 | 0.989181 | standard |
| 7.19366 | 0.519949 | standard |
| 7.45098 | 0.9893 | standard |
| 7.45612 | 0.989302 | standard |
| 7.64052 | 0.989282 | standard |
| 7.64566 | 0.989278 | standard |
| 3.51287 | 0.907061 | standard |
| 3.53539 | 1.0 | standard |
| 3.9728 | 1.0 | standard |
| 3.99532 | 0.907061 | standard |
| 7.18368 | 0.521755 | standard |
| 7.18852 | 0.992132 | standard |
| 7.19336 | 0.521756 | standard |
| 7.45108 | 0.99225 | standard |
| 7.45592 | 0.992251 | standard |
| 7.64062 | 0.992233 | standard |
| 7.64546 | 0.99223 | standard |
| 3.51347 | 0.911495 | standard |
| 3.53479 | 1.0 | standard |
| 3.9734 | 1.0 | standard |
| 3.99472 | 0.911495 | standard |
| 7.18398 | 0.523915 | standard |
| 7.18852 | 0.99452 | standard |
| 7.19317 | 0.52222 | standard |
| 7.45118 | 0.993791 | standard |
| 7.45582 | 0.993792 | standard |
| 7.64072 | 0.993776 | standard |
| 7.64537 | 0.993773 | standard |
| 3.51605 | 0.927243 | standard |
| 3.53241 | 0.995763 | standard |
| 3.97578 | 0.995763 | standard |
| 3.99214 | 0.927243 | standard |
| 7.18497 | 0.525614 | standard |
| 7.18852 | 0.999975 | standard |
| 7.19208 | 0.525615 | standard |
| 7.45177 | 1.00007 | standard |
| 7.45533 | 1.00007 | standard |
| 7.64131 | 1.00006 | standard |
| 7.64487 | 1.00006 | standard |