4-(Trifluoromethyl)benzyl alcohol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.13746 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H7F3O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4,12H,5H2 | |
| Note 1 | 17,18 missing (saturated?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-(Trifluoromethyl)benzyl alcohol | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 13 | 14 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|---|
| 13 | 7.548 | 1.5 | 8.272 | 0 | 0 | 0 |
| 14 | 0 | 7.548 | 0 | 8.272 | 0 | 0 |
| 15 | 0 | 0 | 7.732 | 1.5 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.732 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 4.456 | 11.11 |
| 18 | 0 | 0 | 0 | 0 | 0 | 4.454 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.4551 | 1.00087 | standard |
| 7.54146 | 0.39719 | standard |
| 7.55516 | 0.458814 | standard |
| 7.72577 | 0.458314 | standard |
| 7.73944 | 0.396534 | standard |
| 4.45514 | 1.0 | standard |
| 7.39617 | 0.120573 | standard |
| 7.61065 | 0.908008 | standard |
| 7.67018 | 0.908353 | standard |
| 7.88466 | 0.120582 | standard |
| 4.45514 | 1.0 | standard |
| 7.45558 | 0.179682 | standard |
| 7.59599 | 0.717208 | standard |
| 7.68484 | 0.717205 | standard |
| 7.82524 | 0.179706 | standard |
| 4.45514 | 1.0 | standard |
| 7.48294 | 0.22502 | standard |
| 7.58723 | 0.643914 | standard |
| 7.6936 | 0.643906 | standard |
| 7.79799 | 0.225049 | standard |
| 4.45514 | 1.0 | standard |
| 7.49155 | 0.242511 | standard |
| 7.58403 | 0.620801 | standard |
| 7.69687 | 0.620595 | standard |
| 7.78931 | 0.242345 | standard |
| 4.45514 | 1.0 | standard |
| 7.49821 | 0.257452 | standard |
| 7.58124 | 0.601774 | standard |
| 7.69962 | 0.602279 | standard |
| 7.78265 | 0.257209 | standard |
| 4.45514 | 1.0 | standard |
| 7.52569 | 0.33632 | standard |
| 7.56684 | 0.514468 | standard |
| 7.71402 | 0.514998 | standard |
| 7.75514 | 0.336879 | standard |
| 4.45514 | 1.0 | standard |
| 7.53382 | 0.365778 | standard |
| 7.56119 | 0.486781 | standard |
| 7.71967 | 0.486037 | standard |
| 7.74704 | 0.365502 | standard |
| 4.4551 | 1.00039 | standard |
| 7.53772 | 0.380754 | standard |
| 7.5582 | 0.472446 | standard |
| 7.72262 | 0.470984 | standard |
| 7.74317 | 0.381144 | standard |
| 4.4551 | 1.00061 | standard |
| 7.53992 | 0.390462 | standard |
| 7.55633 | 0.463767 | standard |
| 7.72449 | 0.464236 | standard |
| 7.74091 | 0.390466 | standard |
| 4.4551 | 1.00087 | standard |
| 7.54146 | 0.397191 | standard |
| 7.55516 | 0.458816 | standard |
| 7.72577 | 0.458316 | standard |
| 7.73944 | 0.396533 | standard |
| 4.4551 | 1.00119 | standard |
| 7.54247 | 0.401499 | standard |
| 7.55417 | 0.454407 | standard |
| 7.72666 | 0.455029 | standard |
| 7.73836 | 0.400984 | standard |
| 4.4551 | 1.00136 | standard |
| 7.54286 | 0.403238 | standard |
| 7.55388 | 0.453248 | standard |
| 7.72706 | 0.455375 | standard |
| 7.73797 | 0.402762 | standard |
| 4.4551 | 1.00154 | standard |
| 7.54326 | 0.404837 | standard |
| 7.55348 | 0.454601 | standard |
| 7.72734 | 0.451694 | standard |
| 7.73757 | 0.407424 | standard |
| 4.4551 | 1.00194 | standard |
| 7.54385 | 0.408465 | standard |
| 7.55299 | 0.450236 | standard |
| 7.72794 | 0.453712 | standard |
| 7.73698 | 0.408597 | standard |
| 4.4551 | 1.00215 | standard |
| 7.54415 | 0.410908 | standard |
| 7.55273 | 0.448954 | standard |
| 7.72813 | 0.450464 | standard |
| 7.73678 | 0.411516 | standard |
| 4.4551 | 1.00238 | standard |
| 7.54434 | 0.413519 | standard |
| 7.5525 | 0.451377 | standard |
| 7.72833 | 0.451377 | standard |
| 7.73649 | 0.413519 | standard |
| 4.44663 | 0.013641 | standard |
| 4.45514 | 1.0 | standard |
| 4.46366 | 0.013641 | standard |
| 7.54532 | 0.42585 | standard |
| 7.55161 | 0.450361 | standard |
| 7.72921 | 0.446883 | standard |
| 7.7355 | 0.430398 | standard |