2-(Trifluoromethoxy)benzoic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.05245 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H5F3O3/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13) | |
| Note 1 | 15,17?16,18 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-(Trifluoromethoxy)benzoic acid | 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 | |
|---|---|---|---|---|
| 15 | 7.482 | 7.748 | 7.361 | 0 |
| 16 | 0 | 7.398 | 0 | 7.361 |
| 17 | 0 | 0 | 7.372 | 0 |
| 18 | 0 | 0 | 0 | 7.53 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.36604 | 0.791374 | standard |
| 7.3783 | 1.00038 | standard |
| 7.3847 | 0.420516 | standard |
| 7.39728 | 0.844919 | standard |
| 7.40975 | 0.568381 | standard |
| 7.47066 | 0.576834 | standard |
| 7.48318 | 0.823777 | standard |
| 7.49574 | 0.349085 | standard |
| 7.52462 | 0.964001 | standard |
| 7.53681 | 0.798592 | standard |
| 7.11785 | 0.0163721 | standard |
| 7.43951 | 1.0 | standard |
| 7.76336 | 0.0207481 | standard |
| 7.22056 | 0.038191 | standard |
| 7.31937 | 0.144151 | standard |
| 7.41216 | 0.851402 | standard |
| 7.43995 | 1.0 | standard |
| 7.581 | 0.137716 | standard |
| 7.66219 | 0.0476821 | standard |
| 7.26858 | 0.063677 | standard |
| 7.33894 | 0.192655 | standard |
| 7.40064 | 0.798319 | standard |
| 7.43986 | 1.0 | standard |
| 7.49932 | 0.663686 | standard |
| 7.54723 | 0.177817 | standard |
| 7.56601 | 0.178829 | standard |
| 7.6145 | 0.0927041 | standard |
| 7.28427 | 0.0790663 | standard |
| 7.33644 | 0.206074 | standard |
| 7.39827 | 0.841377 | standard |
| 7.43937 | 1.0 | standard |
| 7.50097 | 0.735862 | standard |
| 7.54192 | 0.1935 | standard |
| 7.56182 | 0.197982 | standard |
| 7.59983 | 0.123587 | standard |
| 7.29697 | 0.0949707 | standard |
| 7.33907 | 0.228537 | standard |
| 7.39679 | 0.887513 | standard |
| 7.43767 | 1.0 | standard |
| 7.50177 | 0.798756 | standard |
| 7.55743 | 0.218561 | standard |
| 7.58887 | 0.157518 | standard |
| 7.35065 | 0.392603 | standard |
| 7.38831 | 1.00001 | standard |
| 7.42725 | 0.556559 | standard |
| 7.45346 | 0.587657 | standard |
| 7.48977 | 0.395061 | standard |
| 7.51626 | 0.714318 | standard |
| 7.55076 | 0.398088 | standard |
| 7.35899 | 0.632274 | standard |
| 7.37082 | 0.362298 | standard |
| 7.38313 | 1.0 | standard |
| 7.39511 | 0.770466 | standard |
| 7.41961 | 0.621212 | standard |
| 7.46099 | 0.63427 | standard |
| 7.48552 | 0.680929 | standard |
| 7.51083 | 0.353308 | standard |
| 7.51961 | 0.937247 | standard |
| 7.54356 | 0.643853 | standard |
| 7.36262 | 0.648498 | standard |
| 7.38062 | 1.00009 | standard |
| 7.39635 | 0.723167 | standard |
| 7.41494 | 0.545607 | standard |
| 7.46557 | 0.556092 | standard |
| 7.48418 | 0.694393 | standard |
| 7.50288 | 0.280733 | standard |
| 7.52199 | 0.862193 | standard |
| 7.54016 | 0.660361 | standard |
| 7.36468 | 0.691866 | standard |
| 7.37944 | 1.00006 | standard |
| 7.39694 | 0.74705 | standard |
| 7.41188 | 0.52947 | standard |
| 7.46853 | 0.53343 | standard |
| 7.4835 | 0.727032 | standard |
| 7.49852 | 0.301466 | standard |
| 7.52355 | 0.863299 | standard |
| 7.53815 | 0.699666 | standard |
| 7.36604 | 0.791371 | standard |
| 7.3783 | 1.00038 | standard |
| 7.3847 | 0.420516 | standard |
| 7.39728 | 0.844918 | standard |
| 7.40975 | 0.568382 | standard |
| 7.47066 | 0.576835 | standard |
| 7.48318 | 0.823776 | standard |
| 7.49574 | 0.349083 | standard |
| 7.52462 | 0.964 | standard |
| 7.53681 | 0.798589 | standard |
| 7.36701 | 0.825613 | standard |
| 7.37752 | 1.00114 | standard |
| 7.38674 | 0.405134 | standard |
| 7.39748 | 0.860933 | standard |
| 7.40821 | 0.563886 | standard |
| 7.47225 | 0.575101 | standard |
| 7.48297 | 0.864926 | standard |
| 7.49371 | 0.376542 | standard |
| 7.52541 | 0.981971 | standard |
| 7.53587 | 0.843774 | standard |
| 7.36741 | 0.831718 | standard |
| 7.37717 | 1.0 | standard |
| 7.38749 | 0.403465 | standard |
| 7.39755 | 0.864064 | standard |
| 7.40757 | 0.561355 | standard |
| 7.47285 | 0.567219 | standard |
| 7.4829 | 0.867817 | standard |
| 7.49292 | 0.381681 | standard |
| 7.52571 | 0.977123 | standard |
| 7.53552 | 0.847185 | standard |
| 7.36776 | 0.852296 | standard |
| 7.3769 | 1.00032 | standard |
| 7.38819 | 0.408395 | standard |
| 7.39762 | 0.877275 | standard |
| 7.40702 | 0.562561 | standard |
| 7.47344 | 0.567447 | standard |
| 7.48282 | 0.88343 | standard |
| 7.49222 | 0.391014 | standard |
| 7.52601 | 0.985002 | standard |
| 7.53517 | 0.862823 | standard |
| 7.36828 | 0.865763 | standard |
| 7.37643 | 1.00173 | standard |
| 7.38933 | 0.414456 | standard |
| 7.39769 | 0.889634 | standard |
| 7.40603 | 0.556201 | standard |
| 7.47438 | 0.561187 | standard |
| 7.48272 | 0.885076 | standard |
| 7.49113 | 0.401755 | standard |
| 7.52645 | 0.986938 | standard |
| 7.53463 | 0.87434 | standard |
| 7.3685 | 0.872515 | standard |
| 7.37623 | 1.00193 | standard |
| 7.38978 | 0.418912 | standard |
| 7.39771 | 0.898947 | standard |
| 7.40564 | 0.55424 | standard |
| 7.47478 | 0.559007 | standard |
| 7.4827 | 0.894952 | standard |
| 7.49064 | 0.407259 | standard |
| 7.52665 | 0.988765 | standard |
| 7.53438 | 0.883237 | standard |
| 7.36875 | 0.877141 | standard |
| 7.37608 | 1.0 | standard |
| 7.39022 | 0.41962 | standard |
| 7.39776 | 0.894109 | standard |
| 7.40529 | 0.548666 | standard |
| 7.47513 | 0.553183 | standard |
| 7.48265 | 0.890527 | standard |
| 7.49019 | 0.409306 | standard |
| 7.52685 | 0.985794 | standard |
| 7.53418 | 0.885577 | standard |
| 7.36964 | 0.90471 | standard |
| 7.37529 | 1.0 | standard |
| 7.39206 | 0.437798 | standard |
| 7.39786 | 0.913557 | standard |
| 7.40365 | 0.541075 | standard |
| 7.47676 | 0.544662 | standard |
| 7.48256 | 0.911458 | standard |
| 7.48836 | 0.431531 | standard |
| 7.52764 | 0.989968 | standard |
| 7.53329 | 0.911597 | standard |