{2-[1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}methanol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01069 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H11F3N2O/c1-17-10(6-11(16-17)12(13,14)15)9-5-3-2-4-8(9)7-18/h2-6,18H,7H2,1H3 | |
| Note 1 | 24?25 | |
| Note 2 | 22?23 | |
| Note 3 | 27,28 weak (szaturated?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| {2-[1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}methanol | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 19 | 3.868 | 7.56 | 7.56 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 3.873 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 3.873 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 5.537 | 6.81 | 6.55 | 1.5 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 5.978 | 1.5 | 6.55 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 5.451 | 0.5 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 6.343 | 0 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.521 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.755 | 11.2 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.754 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.68764 | 1.0 | standard |
| 4.45043 | 0.0195283 | standard |
| 4.46976 | 0.468637 | standard |
| 4.47031 | 0.468809 | standard |
| 4.48962 | 0.0202517 | standard |
| 6.75805 | 0.333226 | standard |
| 7.38307 | 0.101873 | standard |
| 7.38477 | 0.103071 | standard |
| 7.39707 | 0.134623 | standard |
| 7.48653 | 0.00320237 | standard |
| 7.4984 | 0.0500489 | standard |
| 7.50218 | 0.0537187 | standard |
| 7.51342 | 0.0872175 | standard |
| 7.52243 | 0.0502566 | standard |
| 7.52665 | 0.0536861 | standard |
| 7.53696 | 0.00549103 | standard |
| 7.58995 | 0.0316677 | standard |
| 7.5918 | 0.0311303 | standard |
| 7.60326 | 0.111856 | standard |
| 7.60514 | 0.114025 | standard |
| 7.61381 | 0.244127 | standard |
| 7.61679 | 0.242197 | standard |
| 7.62651 | 0.0454371 | standard |
| 7.63011 | 0.0245023 | standard |
| 3.68764 | 1.0 | standard |
| 4.46997 | 0.665293 | standard |
| 6.75806 | 0.335854 | standard |
| 7.40832 | 0.206373 | standard |
| 7.52677 | 0.445195 | standard |
| 7.56827 | 0.45474 | standard |
| 7.65057 | 0.273412 | standard |
| 3.68764 | 1.0 | standard |
| 4.47002 | 0.665161 | standard |
| 6.75805 | 0.334029 | standard |
| 7.26941 | 0.0186651 | standard |
| 7.34469 | 0.0654933 | standard |
| 7.44434 | 0.235196 | standard |
| 7.52091 | 0.236614 | standard |
| 7.57922 | 0.326541 | standard |
| 7.62035 | 0.349856 | standard |
| 3.68764 | 1.0 | standard |
| 4.46997 | 0.666191 | standard |
| 6.75805 | 0.334511 | standard |
| 7.35144 | 0.0548672 | standard |
| 7.37712 | 0.0611481 | standard |
| 7.41343 | 0.170898 | standard |
| 7.4333 | 0.163488 | standard |
| 7.46487 | 0.12642 | standard |
| 7.51776 | 0.158289 | standard |
| 7.60567 | 0.373705 | standard |
| 7.63997 | 0.149725 | standard |
| 3.68764 | 1.0 | standard |
| 4.46997 | 0.665428 | standard |
| 6.75805 | 0.334657 | standard |
| 7.35295 | 0.0541431 | standard |
| 7.38734 | 0.0680312 | standard |
| 7.41557 | 0.182709 | standard |
| 7.4724 | 0.112773 | standard |
| 7.51718 | 0.144369 | standard |
| 7.59763 | 0.37071 | standard |
| 7.63804 | 0.150286 | standard |
| 3.68764 | 1.0 | standard |
| 4.46997 | 0.66556 | standard |
| 6.75805 | 0.334289 | standard |
| 7.35508 | 0.0562712 | standard |
| 7.41546 | 0.168727 | standard |
| 7.42571 | 0.165782 | standard |
| 7.47667 | 0.103457 | standard |
| 7.51654 | 0.140568 | standard |
| 7.60219 | 0.355849 | standard |
| 7.63575 | 0.153211 | standard |
| 3.68764 | 1.0 | standard |
| 4.46997 | 0.657322 | standard |
| 6.75805 | 0.33409 | standard |
| 7.37066 | 0.081644 | standard |
| 7.40708 | 0.162066 | standard |
| 7.44824 | 0.0116603 | standard |
| 7.46978 | 0.0460274 | standard |
| 7.48707 | 0.059427 | standard |
| 7.49798 | 0.0713441 | standard |
| 7.51504 | 0.0920611 | standard |
| 7.53387 | 0.0546924 | standard |
| 7.55442 | 0.079106 | standard |
| 7.57236 | 0.0347281 | standard |
| 7.60523 | 0.26743 | standard |
| 7.62472 | 0.217762 | standard |
| 3.68764 | 1.0 | standard |
| 4.47002 | 0.642586 | standard |
| 6.75805 | 0.331877 | standard |
| 7.37521 | 0.0900033 | standard |
| 7.37782 | 0.0922113 | standard |
| 7.40255 | 0.15663 | standard |
| 7.46881 | 0.00682304 | standard |
| 7.48404 | 0.0467147 | standard |
| 7.49423 | 0.0550243 | standard |
| 7.50434 | 0.0689182 | standard |
| 7.51415 | 0.085551 | standard |
| 7.52137 | 0.0487615 | standard |
| 7.52888 | 0.0509449 | standard |
| 7.54047 | 0.0552257 | standard |
| 7.55427 | 0.0148604 | standard |
| 7.5733 | 0.0276603 | standard |
| 7.60437 | 0.172284 | standard |
| 7.60953 | 0.212588 | standard |
| 7.62044 | 0.252202 | standard |
| 7.63474 | 0.0351811 | standard |
| 3.68764 | 1.0 | standard |
| 4.4415 | 0.0125744 | standard |
| 4.47002 | 0.604367 | standard |
| 4.49854 | 0.0125144 | standard |
| 6.75805 | 0.333203 | standard |
| 7.37903 | 0.0960472 | standard |
| 7.3814 | 0.0982977 | standard |
| 7.39991 | 0.14733 | standard |
| 7.47793 | 0.00522504 | standard |
| 7.49126 | 0.0480349 | standard |
| 7.49811 | 0.0542325 | standard |
| 7.50732 | 0.0707395 | standard |
| 7.51373 | 0.085067 | standard |
| 7.52592 | 0.0496981 | standard |
| 7.53361 | 0.0533644 | standard |
| 7.54532 | 0.00996332 | standard |
| 7.58163 | 0.0285152 | standard |
| 7.58429 | 0.0271562 | standard |
| 7.60205 | 0.129257 | standard |
| 7.60452 | 0.140391 | standard |
| 7.61144 | 0.199252 | standard |
| 7.61849 | 0.265349 | standard |
| 7.63082 | 0.0382514 | standard |
| 3.68764 | 1.0 | standard |
| 4.44689 | 0.0157694 | standard |
| 4.46997 | 0.547048 | standard |
| 4.49316 | 0.0161149 | standard |
| 6.75805 | 0.333664 | standard |
| 7.38143 | 0.0996168 | standard |
| 7.38343 | 0.100468 | standard |
| 7.39828 | 0.141397 | standard |
| 7.48313 | 0.00407012 | standard |
| 7.49552 | 0.0490249 | standard |
| 7.50053 | 0.0540499 | standard |
| 7.50903 | 0.0740892 | standard |
| 7.51344 | 0.0862425 | standard |
| 7.52392 | 0.0496608 | standard |
| 7.52943 | 0.0531474 | standard |
| 7.5401 | 0.00735724 | standard |
| 7.58661 | 0.0302713 | standard |
| 7.58882 | 0.0291984 | standard |
| 7.60277 | 0.118051 | standard |
| 7.60483 | 0.124104 | standard |
| 7.61277 | 0.205487 | standard |
| 7.61748 | 0.26611 | standard |
| 7.6282 | 0.0417525 | standard |
| 3.68764 | 1.0 | standard |
| 4.45043 | 0.0203127 | standard |
| 4.46973 | 0.468999 | standard |
| 4.47029 | 0.468846 | standard |
| 4.48962 | 0.0189416 | standard |
| 6.75805 | 0.333174 | standard |
| 7.38307 | 0.101858 | standard |
| 7.38477 | 0.103056 | standard |
| 7.39707 | 0.134603 | standard |
| 7.48653 | 0.0032025 | standard |
| 7.4984 | 0.050041 | standard |
| 7.50218 | 0.0537107 | standard |
| 7.51342 | 0.0872045 | standard |
| 7.52243 | 0.0502485 | standard |
| 7.52665 | 0.0536781 | standard |
| 7.53696 | 0.00549004 | standard |
| 7.58995 | 0.0316627 | standard |
| 7.5918 | 0.0311252 | standard |
| 7.60326 | 0.11184 | standard |
| 7.60514 | 0.114008 | standard |
| 7.61381 | 0.244091 | standard |
| 7.61679 | 0.242162 | standard |
| 7.62651 | 0.0454301 | standard |
| 7.63011 | 0.0244983 | standard |
| 3.68764 | 1.0 | standard |
| 4.45289 | 0.0244099 | standard |
| 4.46907 | 0.407527 | standard |
| 4.47088 | 0.40752 | standard |
| 4.48706 | 0.0244129 | standard |
| 6.75805 | 0.333405 | standard |
| 7.38411 | 0.101999 | standard |
| 7.38574 | 0.102934 | standard |
| 7.39579 | 0.127695 | standard |
| 7.39673 | 0.128088 | standard |
| 7.50049 | 0.0512966 | standard |
| 7.50347 | 0.0538151 | standard |
| 7.5119 | 0.0852482 | standard |
| 7.51321 | 0.0897597 | standard |
| 7.52135 | 0.0512245 | standard |
| 7.5247 | 0.0536718 | standard |
| 7.53469 | 0.00421708 | standard |
| 7.59227 | 0.0332553 | standard |
| 7.59395 | 0.0328941 | standard |
| 7.60368 | 0.109136 | standard |
| 7.60534 | 0.108088 | standard |
| 7.61402 | 0.256766 | standard |
| 7.61685 | 0.201727 | standard |
| 7.62527 | 0.0490526 | standard |
| 7.62827 | 0.0303384 | standard |
| 3.68764 | 1.0 | standard |
| 4.45388 | 0.0271146 | standard |
| 4.46899 | 0.388559 | standard |
| 4.47105 | 0.388524 | standard |
| 4.48607 | 0.0260831 | standard |
| 6.75805 | 0.333547 | standard |
| 7.38461 | 0.103805 | standard |
| 7.38604 | 0.104655 | standard |
| 7.39547 | 0.128194 | standard |
| 7.39632 | 0.127885 | standard |
| 7.50127 | 0.0511742 | standard |
| 7.50396 | 0.053739 | standard |
| 7.5118 | 0.0871537 | standard |
| 7.51326 | 0.091429 | standard |
| 7.52085 | 0.0516227 | standard |
| 7.5239 | 0.0531843 | standard |
| 7.53391 | 0.00369124 | standard |
| 7.59326 | 0.0344384 | standard |
| 7.59474 | 0.0341454 | standard |
| 7.60385 | 0.108055 | standard |
| 7.60545 | 0.10574 | standard |
| 7.61425 | 0.252949 | standard |
| 7.617 | 0.185831 | standard |
| 7.62479 | 0.0511967 | standard |
| 7.62751 | 0.0327704 | standard |
| 3.68764 | 1.0 | standard |
| 4.45477 | 0.0293119 | standard |
| 4.46885 | 0.3726 | standard |
| 4.4711 | 0.372231 | standard |
| 4.48528 | 0.0281 | standard |
| 6.75805 | 0.333165 | standard |
| 7.38495 | 0.102612 | standard |
| 7.38643 | 0.103894 | standard |
| 7.39511 | 0.125123 | standard |
| 7.3961 | 0.125518 | standard |
| 7.50196 | 0.0512529 | standard |
| 7.50446 | 0.0537471 | standard |
| 7.51165 | 0.0898163 | standard |
| 7.51315 | 0.0918733 | standard |
| 7.52046 | 0.0520166 | standard |
| 7.5232 | 0.0530617 | standard |
| 7.53322 | 0.00324947 | standard |
| 7.59401 | 0.0344728 | standard |
| 7.59559 | 0.0342859 | standard |
| 7.60406 | 0.108994 | standard |
| 7.60541 | 0.105695 | standard |
| 7.61439 | 0.244305 | standard |
| 7.617 | 0.179978 | standard |
| 7.62435 | 0.0528616 | standard |
| 7.62681 | 0.0359715 | standard |
| 3.68764 | 1.0 | standard |
| 4.45615 | 0.0337776 | standard |
| 4.46869 | 0.34635 | standard |
| 4.47136 | 0.346354 | standard |
| 4.4838 | 0.0345127 | standard |
| 6.75805 | 0.333931 | standard |
| 7.38568 | 0.105173 | standard |
| 7.38694 | 0.106033 | standard |
| 7.39459 | 0.123875 | standard |
| 7.39564 | 0.123337 | standard |
| 7.50315 | 0.0520287 | standard |
| 7.50525 | 0.0542972 | standard |
| 7.51169 | 0.091834 | standard |
| 7.51325 | 0.0939318 | standard |
| 7.51977 | 0.0530369 | standard |
| 7.522 | 0.0536347 | standard |
| 7.53201 | 0.00247605 | standard |
| 7.5954 | 0.0365679 | standard |
| 7.59668 | 0.0364772 | standard |
| 7.60434 | 0.108383 | standard |
| 7.60548 | 0.10437 | standard |
| 7.61468 | 0.192463 | standard |
| 7.61705 | 0.168096 | standard |
| 7.62373 | 0.0558555 | standard |
| 7.62583 | 0.0411301 | standard |
| 3.68764 | 1.0 | standard |
| 4.45674 | 0.0366062 | standard |
| 4.46858 | 0.336807 | standard |
| 4.47137 | 0.336787 | standard |
| 4.4832 | 0.0368512 | standard |
| 6.75805 | 0.334325 | standard |
| 7.38597 | 0.105983 | standard |
| 7.38715 | 0.106866 | standard |
| 7.39439 | 0.124168 | standard |
| 7.39535 | 0.123634 | standard |
| 7.50364 | 0.051983 | standard |
| 7.50565 | 0.0542599 | standard |
| 7.51195 | 0.0932499 | standard |
| 7.51308 | 0.0953762 | standard |
| 7.51937 | 0.0529435 | standard |
| 7.52151 | 0.0525413 | standard |
| 7.59599 | 0.0374072 | standard |
| 7.59718 | 0.0373737 | standard |
| 7.60443 | 0.108819 | standard |
| 7.60545 | 0.104218 | standard |
| 7.61498 | 0.177332 | standard |
| 7.617 | 0.167751 | standard |
| 7.62344 | 0.0571734 | standard |
| 7.62534 | 0.0439545 | standard |
| 3.68764 | 1.0 | standard |
| 4.45734 | 0.0392018 | standard |
| 4.46857 | 0.328928 | standard |
| 4.47148 | 0.32893 | standard |
| 4.48271 | 0.0392018 | standard |
| 6.75805 | 0.334312 | standard |
| 7.38613 | 0.104252 | standard |
| 7.38738 | 0.105189 | standard |
| 7.39415 | 0.120988 | standard |
| 7.3952 | 0.120503 | standard |
| 7.50414 | 0.052646 | standard |
| 7.50594 | 0.0546425 | standard |
| 7.51186 | 0.093813 | standard |
| 7.51313 | 0.0952797 | standard |
| 7.51908 | 0.0535816 | standard |
| 7.52101 | 0.0530866 | standard |
| 7.59645 | 0.0373896 | standard |
| 7.59772 | 0.03747 | standard |
| 7.60453 | 0.109584 | standard |
| 7.61179 | 0.10157 | standard |
| 7.61294 | 0.114311 | standard |
| 7.61522 | 0.167075 | standard |
| 7.61711 | 0.163676 | standard |
| 7.62314 | 0.0588381 | standard |
| 7.62497 | 0.0461555 | standard |
| 3.68764 | 1.0 | standard |
| 4.45951 | 0.0519195 | standard |
| 4.46814 | 0.296062 | standard |
| 4.4718 | 0.296047 | standard |
| 4.48043 | 0.0532105 | standard |
| 6.75805 | 0.333593 | standard |
| 7.38722 | 0.105201 | standard |
| 7.38821 | 0.105756 | standard |
| 7.39339 | 0.120092 | standard |
| 7.39421 | 0.119012 | standard |
| 7.50612 | 0.0541838 | standard |
| 7.50733 | 0.0558088 | standard |
| 7.51212 | 0.100595 | standard |
| 7.51305 | 0.102263 | standard |
| 7.5178 | 0.0558747 | standard |
| 7.51901 | 0.05515 | standard |
| 7.5987 | 0.0409264 | standard |
| 7.59962 | 0.0412235 | standard |
| 7.60486 | 0.108913 | standard |
| 7.6104 | 0.0847139 | standard |
| 7.61133 | 0.0862124 | standard |
| 7.616 | 0.149603 | standard |
| 7.61727 | 0.153131 | standard |
| 7.62207 | 0.066945 | standard |
| 7.62339 | 0.0582066 | standard |