[4-(Trifluoromethoxy)phenyl]methanol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.17202 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H7F3O2/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2 | |
| Note 1 | 18,19 misssing (saturated?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| [4-(Trifluoromethoxy)phenyl]methanol | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | 19 | |
|---|---|---|---|---|---|---|
| 14 | 7.341 | 1.5 | 8.911 | 0 | 0 | 0 |
| 15 | 0 | 7.341 | 0 | 8.911 | 0 | 0 |
| 16 | 0 | 0 | 7.464 | 1.5 | 0 | 0 |
| 17 | 0 | 0 | 0 | 7.464 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 4.273 | 11.11 |
| 19 | 0 | 0 | 0 | 0 | 0 | 4.272 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.27244 | 1.0 | standard |
| 7.33329 | 0.375766 | standard |
| 7.34806 | 0.473681 | standard |
| 7.45727 | 0.473681 | standard |
| 7.47204 | 0.375766 | standard |
| 4.27244 | 0.687424 | standard |
| 7.16204 | 0.047955 | standard |
| 7.20196 | 0.0375131 | standard |
| 7.40267 | 1.0 | standard |
| 7.60396 | 0.0375021 | standard |
| 7.64334 | 0.0479411 | standard |
| 4.27244 | 1.0 | standard |
| 7.23009 | 0.109909 | standard |
| 7.38418 | 0.938839 | standard |
| 7.42115 | 0.938838 | standard |
| 7.57524 | 0.109903 | standard |
| 4.27244 | 1.0 | standard |
| 7.26285 | 0.148872 | standard |
| 7.37698 | 0.777453 | standard |
| 7.42841 | 0.777012 | standard |
| 7.54255 | 0.149013 | standard |
| 4.27244 | 1.0 | standard |
| 7.27334 | 0.166679 | standard |
| 7.37436 | 0.734018 | standard |
| 7.43097 | 0.734245 | standard |
| 7.53207 | 0.166908 | standard |
| 4.27244 | 1.0 | standard |
| 7.28152 | 0.18342 | standard |
| 7.37208 | 0.701679 | standard |
| 7.43324 | 0.701832 | standard |
| 7.52381 | 0.183348 | standard |
| 4.27244 | 1.0 | standard |
| 7.315 | 0.284257 | standard |
| 7.35956 | 0.564934 | standard |
| 7.44587 | 0.565279 | standard |
| 7.49043 | 0.283813 | standard |
| 4.27244 | 1.0 | standard |
| 7.32459 | 0.32812 | standard |
| 7.35421 | 0.519263 | standard |
| 7.45122 | 0.519934 | standard |
| 7.48077 | 0.328345 | standard |
| 4.27244 | 1.0 | standard |
| 7.32906 | 0.352004 | standard |
| 7.35122 | 0.496837 | standard |
| 7.45411 | 0.496823 | standard |
| 7.47631 | 0.35132 | standard |
| 4.27244 | 1.0 | standard |
| 7.33162 | 0.365394 | standard |
| 7.34934 | 0.483799 | standard |
| 7.45598 | 0.482051 | standard |
| 7.47371 | 0.366453 | standard |
| 4.27244 | 1.0 | standard |
| 7.33329 | 0.375766 | standard |
| 7.34806 | 0.473683 | standard |
| 7.45727 | 0.473683 | standard |
| 7.47204 | 0.375766 | standard |
| 4.27249 | 1.00119 | standard |
| 7.33448 | 0.383801 | standard |
| 7.34711 | 0.467673 | standard |
| 7.45826 | 0.468713 | standard |
| 7.47085 | 0.383828 | standard |
| 4.27249 | 1.00136 | standard |
| 7.33497 | 0.386579 | standard |
| 7.34678 | 0.465893 | standard |
| 7.45865 | 0.465196 | standard |
| 7.47039 | 0.387368 | standard |
| 4.27249 | 1.00154 | standard |
| 7.33536 | 0.388567 | standard |
| 7.34639 | 0.463239 | standard |
| 7.45894 | 0.463213 | standard |
| 7.46997 | 0.390994 | standard |
| 4.27249 | 1.00194 | standard |
| 7.33605 | 0.393528 | standard |
| 7.3459 | 0.458351 | standard |
| 7.45954 | 0.460469 | standard |
| 7.46938 | 0.39419 | standard |
| 4.27249 | 1.00215 | standard |
| 7.33631 | 0.394915 | standard |
| 7.3456 | 0.459966 | standard |
| 7.45973 | 0.457589 | standard |
| 7.46909 | 0.394225 | standard |
| 4.27249 | 1.00238 | standard |
| 7.33654 | 0.397082 | standard |
| 7.3454 | 0.45749 | standard |
| 7.45993 | 0.457451 | standard |
| 7.46878 | 0.399351 | standard |
| 4.27249 | 1.00393 | standard |
| 7.33762 | 0.406448 | standard |
| 7.34442 | 0.452008 | standard |
| 7.46091 | 0.453198 | standard |
| 7.4677 | 0.409555 | standard |