2-{[4-(Trifluoromethyl)-2-pyridyl]oxy}ethan-1-ol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02548 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H8F3NO2/c9-8(10,11)6-1-2-12-7(5-6)14-4-3-13/h1-2,5,13H,3-4H2 | |
| Note 1 | 17,18 weak intensity (saturated?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-{[4-(Trifluoromethyl)-2-pyridyl]oxy}ethan-1-ol | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 15 | 16 | 17 | 18 | 19 | 20 | 21 | |
|---|---|---|---|---|---|---|---|
| 15 | 7.325 | 5.998 | 0 | 0 | 0 | 0 | 1.594 |
| 16 | 0 | 8.306 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 4.402 | -14.0 | 4.539 | 4.539 | 0 |
| 18 | 0 | 0 | 0 | 4.402 | 4.539 | 4.539 | 0 |
| 19 | 0 | 0 | 0 | 0 | 3.952 | -14.0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 3.952 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 7.23 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.94486 | 0.552399 | standard |
| 3.95222 | 1.00034 | standard |
| 3.95964 | 0.5656 | standard |
| 4.39426 | 0.566067 | standard |
| 4.40168 | 0.998721 | standard |
| 4.4091 | 0.551218 | standard |
| 7.2305 | 0.708516 | standard |
| 7.32047 | 0.38226 | standard |
| 7.32971 | 0.384221 | standard |
| 8.30083 | 0.482633 | standard |
| 8.31068 | 0.482952 | standard |
| 3.84936 | 0.302871 | standard |
| 3.94671 | 0.705851 | standard |
| 4.04641 | 0.657828 | standard |
| 4.30751 | 0.657558 | standard |
| 4.40715 | 0.705591 | standard |
| 4.50464 | 0.302896 | standard |
| 7.2381 | 1.0 | standard |
| 7.38119 | 0.413193 | standard |
| 8.24028 | 0.416975 | standard |
| 8.38176 | 0.320431 | standard |
| 3.87626 | 0.430641 | standard |
| 3.94745 | 0.953367 | standard |
| 4.01913 | 0.735355 | standard |
| 4.33482 | 0.735586 | standard |
| 4.4064 | 0.952972 | standard |
| 4.47771 | 0.430521 | standard |
| 7.24256 | 1.0 | standard |
| 7.36449 | 0.476262 | standard |
| 8.25982 | 0.531058 | standard |
| 8.35658 | 0.447629 | standard |
| 3.89487 | 0.471422 | standard |
| 3.94915 | 1.0 | standard |
| 4.00391 | 0.702513 | standard |
| 4.34999 | 0.703094 | standard |
| 4.40473 | 0.999724 | standard |
| 4.45909 | 0.471188 | standard |
| 7.23657 | 0.848521 | standard |
| 7.27687 | 0.535936 | standard |
| 7.35551 | 0.460159 | standard |
| 8.27038 | 0.534079 | standard |
| 8.34383 | 0.469263 | standard |
| 3.90128 | 0.479077 | standard |
| 3.94975 | 1.0 | standard |
| 3.99866 | 0.682177 | standard |
| 4.3553 | 0.682466 | standard |
| 4.40413 | 0.999817 | standard |
| 4.45268 | 0.478829 | standard |
| 7.23546 | 0.810457 | standard |
| 7.28434 | 0.478722 | standard |
| 7.35246 | 0.448739 | standard |
| 8.27408 | 0.527405 | standard |
| 8.33955 | 0.469271 | standard |
| 3.90646 | 0.485177 | standard |
| 3.95019 | 1.0 | standard |
| 3.99428 | 0.666784 | standard |
| 4.35962 | 0.667371 | standard |
| 4.40369 | 0.999664 | standard |
| 4.4475 | 0.484882 | standard |
| 7.23464 | 0.787513 | standard |
| 7.28928 | 0.446994 | standard |
| 7.34986 | 0.439202 | standard |
| 8.27708 | 0.521705 | standard |
| 8.33616 | 0.469172 | standard |
| 3.92966 | 0.518061 | standard |
| 3.95175 | 1.00001 | standard |
| 3.97398 | 0.607131 | standard |
| 4.37998 | 0.607536 | standard |
| 4.40215 | 0.999142 | standard |
| 4.4243 | 0.517708 | standard |
| 7.23185 | 0.727316 | standard |
| 7.30893 | 0.388162 | standard |
| 7.33798 | 0.403415 | standard |
| 8.29108 | 0.496819 | standard |
| 8.32082 | 0.473857 | standard |
| 3.93732 | 0.531128 | standard |
| 3.95206 | 1.00001 | standard |
| 3.96688 | 0.589927 | standard |
| 4.38707 | 0.590516 | standard |
| 4.40185 | 0.999154 | standard |
| 4.41664 | 0.530587 | standard |
| 7.23112 | 0.718086 | standard |
| 7.31491 | 0.387922 | standard |
| 7.33389 | 0.391085 | standard |
| 8.29591 | 0.485638 | standard |
| 8.31575 | 0.481439 | standard |
| 3.94109 | 0.537691 | standard |
| 3.95215 | 1.00002 | standard |
| 3.96329 | 0.581467 | standard |
| 4.39067 | 0.582601 | standard |
| 4.40173 | 0.999724 | standard |
| 4.41287 | 0.536578 | standard |
| 7.23079 | 0.71568 | standard |
| 7.31778 | 0.385741 | standard |
| 7.33187 | 0.388646 | standard |
| 8.29837 | 0.483063 | standard |
| 8.31324 | 0.483062 | standard |
| 3.94336 | 0.549683 | standard |
| 3.95222 | 1.00021 | standard |
| 3.9611 | 0.57677 | standard |
| 4.39286 | 0.577733 | standard |
| 4.40168 | 0.999506 | standard |
| 4.4106 | 0.548772 | standard |
| 7.2306 | 0.712676 | standard |
| 7.31948 | 0.384613 | standard |
| 7.33059 | 0.386954 | standard |
| 8.29985 | 0.481396 | standard |
| 8.31177 | 0.481921 | standard |
| 3.94486 | 0.552343 | standard |
| 3.95222 | 1.00034 | standard |
| 3.95964 | 0.565542 | standard |
| 4.39426 | 0.566009 | standard |
| 4.40168 | 0.998721 | standard |
| 4.4091 | 0.551161 | standard |
| 7.23051 | 0.709117 | standard |
| 7.32046 | 0.383164 | standard |
| 7.32971 | 0.384248 | standard |
| 8.30083 | 0.482891 | standard |
| 8.31068 | 0.482896 | standard |
| 3.94592 | 0.5533 | standard |
| 3.95225 | 1.00011 | standard |
| 3.95863 | 0.564726 | standard |
| 4.39533 | 0.566696 | standard |
| 4.40163 | 1.00003 | standard |
| 4.40804 | 0.551355 | standard |
| 7.23039 | 0.710884 | standard |
| 7.32133 | 0.384928 | standard |
| 7.3291 | 0.385659 | standard |
| 8.30152 | 0.482731 | standard |
| 8.30999 | 0.483055 | standard |
| 3.94635 | 0.559021 | standard |
| 3.95227 | 1.0 | standard |
| 3.95819 | 0.559021 | standard |
| 4.39572 | 0.558758 | standard |
| 4.40163 | 0.999452 | standard |
| 4.40755 | 0.558758 | standard |
| 7.23037 | 0.716904 | standard |
| 7.32162 | 0.380964 | standard |
| 7.32889 | 0.388223 | standard |
| 8.30182 | 0.482665 | standard |
| 8.3097 | 0.482666 | standard |
| 3.94674 | 0.55963 | standard |
| 3.95227 | 1.0 | standard |
| 3.95785 | 0.557815 | standard |
| 4.39611 | 0.559329 | standard |
| 4.40163 | 0.999361 | standard |
| 4.40721 | 0.558152 | standard |
| 7.23032 | 0.711589 | standard |
| 7.3219 | 0.377866 | standard |
| 7.32863 | 0.385952 | standard |
| 8.30201 | 0.481928 | standard |
| 8.3095 | 0.482033 | standard |
| 3.94738 | 0.559612 | standard |
| 3.95227 | 1.0 | standard |
| 3.95722 | 0.558325 | standard |
| 4.39674 | 0.560041 | standard |
| 4.40163 | 0.999189 | standard |
| 4.40658 | 0.55794 | standard |
| 7.23033 | 0.725187 | standard |
| 7.32224 | 0.383751 | standard |
| 7.32826 | 0.38374 | standard |
| 8.30241 | 0.48209 | standard |
| 8.30901 | 0.482216 | standard |
| 3.94762 | 0.559626 | standard |
| 3.95227 | 1.0 | standard |
| 3.95698 | 0.557401 | standard |
| 4.39698 | 0.559198 | standard |
| 4.40163 | 0.999095 | standard |
| 4.40634 | 0.557879 | standard |
| 7.23033 | 0.708993 | standard |
| 7.32236 | 0.38382 | standard |
| 7.32814 | 0.383753 | standard |
| 8.3026 | 0.482018 | standard |
| 8.30891 | 0.48196 | standard |
| 3.94786 | 0.559369 | standard |
| 3.95227 | 1.0 | standard |
| 3.95673 | 0.557997 | standard |
| 4.39722 | 0.5599 | standard |
| 4.40163 | 0.998996 | standard |
| 4.4061 | 0.557521 | standard |
| 7.23028 | 0.711649 | standard |
| 7.32248 | 0.385505 | standard |
| 7.32785 | 0.376595 | standard |
| 8.3028 | 0.482538 | standard |
| 8.30871 | 0.482539 | standard |
| 3.94888 | 0.559884 | standard |
| 3.95227 | 1.0 | standard |
| 3.95571 | 0.556673 | standard |
| 4.39819 | 0.557329 | standard |
| 4.40163 | 0.99713 | standard |
| 4.40508 | 0.557329 | standard |
| 7.23033 | 0.693954 | standard |
| 7.32308 | 0.388984 | standard |
| 7.32726 | 0.377324 | standard |
| 8.30349 | 0.482574 | standard |
| 8.30802 | 0.482732 | standard |