3-(Trifluoromethyl)phenol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03196 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H5F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H | |
| Note 1 | 13?14 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-(Trifluoromethyl)phenol | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 12 | 13 | 14 | 15 | |
|---|---|---|---|---|
| 12 | 7.446 | 8.572 | 8.572 | 0 |
| 13 | 0 | 7.114 | 0 | 2.469 |
| 14 | 0 | 0 | 7.268 | 2.469 |
| 15 | 0 | 0 | 0 | 7.179 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
Help
To zoom into a region, draw a box around it.Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.10518 | 0.492198 | standard |
| 7.10856 | 0.534062 | standard |
| 7.11938 | 0.542782 | standard |
| 7.12278 | 0.569183 | standard |
| 7.17924 | 1.0002 | standard |
| 7.25905 | 0.501875 | standard |
| 7.26246 | 0.489431 | standard |
| 7.27327 | 0.588631 | standard |
| 7.27665 | 0.554481 | standard |
| 7.43205 | 0.470348 | standard |
| 7.44628 | 0.805531 | standard |
| 7.46051 | 0.374069 | standard |
| 7.19158 | 1.0 | standard |
| 7.31449 | 0.826924 | standard |
| 7.50021 | 0.157833 | standard |
| 7.71079 | 0.0470321 | standard |
| 7.06112 | 0.189582 | standard |
| 7.18175 | 1.0 | standard |
| 7.31246 | 0.613008 | standard |
| 7.33884 | 0.596297 | standard |
| 7.46996 | 0.203858 | standard |
| 7.62097 | 0.063229 | standard |
| 7.05702 | 0.242151 | standard |
| 7.17038 | 1.0 | standard |
| 7.30004 | 0.554477 | standard |
| 7.36735 | 0.439176 | standard |
| 7.46801 | 0.271673 | standard |
| 7.56598 | 0.0878601 | standard |
| 7.06813 | 0.277098 | standard |
| 7.16374 | 1.0 | standard |
| 7.29618 | 0.562047 | standard |
| 7.37491 | 0.449261 | standard |
| 7.46464 | 0.334962 | standard |
| 7.55113 | 0.110713 | standard |
| 7.07513 | 0.3102 | standard |
| 7.16008 | 1.0 | standard |
| 7.29346 | 0.570106 | standard |
| 7.38016 | 0.464896 | standard |
| 7.46119 | 0.393324 | standard |
| 7.54047 | 0.131966 | standard |
| 7.08736 | 0.432542 | standard |
| 7.09665 | 0.510308 | standard |
| 7.13864 | 0.705477 | standard |
| 7.17924 | 1.00001 | standard |
| 7.23948 | 0.476543 | standard |
| 7.24857 | 0.400897 | standard |
| 7.28216 | 0.680248 | standard |
| 7.29141 | 0.611973 | standard |
| 7.40763 | 0.560997 | standard |
| 7.44972 | 0.743406 | standard |
| 7.4918 | 0.289574 | standard |
| 7.09622 | 0.463686 | standard |
| 7.10271 | 0.526947 | standard |
| 7.12443 | 0.54884 | standard |
| 7.1309 | 0.626245 | standard |
| 7.17929 | 1.0 | standard |
| 7.24949 | 0.484577 | standard |
| 7.25611 | 0.44325 | standard |
| 7.2779 | 0.635375 | standard |
| 7.28447 | 0.582957 | standard |
| 7.41927 | 0.5192 | standard |
| 7.44758 | 0.783957 | standard |
| 7.47589 | 0.330626 | standard |
| 7.10068 | 0.476908 | standard |
| 7.10568 | 0.530647 | standard |
| 7.1219 | 0.544743 | standard |
| 7.12692 | 0.595105 | standard |
| 7.17923 | 1.00006 | standard |
| 7.25433 | 0.491684 | standard |
| 7.2594 | 0.465162 | standard |
| 7.27569 | 0.613704 | standard |
| 7.28064 | 0.570029 | standard |
| 7.42551 | 0.494536 | standard |
| 7.4468 | 0.796222 | standard |
| 7.46813 | 0.351685 | standard |
| 7.10342 | 0.486306 | standard |
| 7.10742 | 0.532906 | standard |
| 7.12038 | 0.543875 | standard |
| 7.12441 | 0.579192 | standard |
| 7.17924 | 1.00012 | standard |
| 7.25718 | 0.497705 | standard |
| 7.26123 | 0.479632 | standard |
| 7.27421 | 0.596402 | standard |
| 7.2783 | 0.557941 | standard |
| 7.42937 | 0.479387 | standard |
| 7.44648 | 0.801137 | standard |
| 7.46353 | 0.364646 | standard |
| 7.10518 | 0.492199 | standard |
| 7.10856 | 0.534063 | standard |
| 7.11938 | 0.542784 | standard |
| 7.12278 | 0.569184 | standard |
| 7.17924 | 1.0002 | standard |
| 7.25905 | 0.501876 | standard |
| 7.26246 | 0.489431 | standard |
| 7.27327 | 0.588633 | standard |
| 7.27665 | 0.554482 | standard |
| 7.43205 | 0.470348 | standard |
| 7.44628 | 0.805527 | standard |
| 7.46051 | 0.374067 | standard |
| 7.1065 | 0.497076 | standard |
| 7.10939 | 0.535107 | standard |
| 7.11861 | 0.53987 | standard |
| 7.12158 | 0.560219 | standard |
| 7.17924 | 1.0003 | standard |
| 7.2604 | 0.505179 | standard |
| 7.26331 | 0.49662 | standard |
| 7.2726 | 0.584509 | standard |
| 7.27541 | 0.553777 | standard |
| 7.43393 | 0.462939 | standard |
| 7.44613 | 0.806706 | standard |
| 7.45838 | 0.380266 | standard |
| 7.107 | 0.498039 | standard |
| 7.10975 | 0.535648 | standard |
| 7.11834 | 0.541749 | standard |
| 7.1211 | 0.559855 | standard |
| 7.17921 | 1.00003 | standard |
| 7.26093 | 0.508923 | standard |
| 7.26362 | 0.50164 | standard |
| 7.27227 | 0.581682 | standard |
| 7.27496 | 0.551585 | standard |
| 7.43472 | 0.461469 | standard |
| 7.44611 | 0.810126 | standard |
| 7.45749 | 0.384219 | standard |
| 7.10743 | 0.501652 | standard |
| 7.10996 | 0.536875 | standard |
| 7.11808 | 0.543257 | standard |
| 7.12061 | 0.559019 | standard |
| 7.17922 | 1.00007 | standard |
| 7.2614 | 0.50895 | standard |
| 7.26394 | 0.502919 | standard |
| 7.27206 | 0.577913 | standard |
| 7.27459 | 0.54891 | standard |
| 7.43541 | 0.458204 | standard |
| 7.44611 | 0.809366 | standard |
| 7.4568 | 0.385856 | standard |
| 7.10817 | 0.499433 | standard |
| 7.11048 | 0.53299 | standard |
| 7.11764 | 0.538119 | standard |
| 7.11995 | 0.550385 | standard |
| 7.17919 | 1.00003 | standard |
| 7.26218 | 0.512612 | standard |
| 7.26435 | 0.508569 | standard |
| 7.27165 | 0.575172 | standard |
| 7.27381 | 0.548866 | standard |
| 7.4365 | 0.452359 | standard |
| 7.44601 | 0.807133 | standard |
| 7.45551 | 0.388249 | standard |
| 7.10857 | 0.507432 | standard |
| 7.11068 | 0.539527 | standard |
| 7.11741 | 0.537937 | standard |
| 7.11967 | 0.548664 | standard |
| 7.17919 | 1.00003 | standard |
| 7.26246 | 0.513312 | standard |
| 7.26458 | 0.510239 | standard |
| 7.27144 | 0.573593 | standard |
| 7.27354 | 0.547233 | standard |
| 7.437 | 0.452955 | standard |
| 7.44601 | 0.811648 | standard |
| 7.45502 | 0.391886 | standard |
| 7.10888 | 0.511433 | standard |
| 7.11077 | 0.540888 | standard |
| 7.11732 | 0.539047 | standard |
| 7.11937 | 0.548795 | standard |
| 7.17919 | 1.00001 | standard |
| 7.26274 | 0.509355 | standard |
| 7.26479 | 0.507274 | standard |
| 7.27128 | 0.570264 | standard |
| 7.27326 | 0.545374 | standard |
| 7.4374 | 0.448732 | standard |
| 7.44601 | 0.807612 | standard |
| 7.45452 | 0.391528 | standard |
| 7.11007 | 0.517012 | standard |
| 7.11161 | 0.544097 | standard |
| 7.11658 | 0.538673 | standard |
| 7.11812 | 0.542468 | standard |
| 7.17919 | 1.00001 | standard |
| 7.26398 | 0.516272 | standard |
| 7.26553 | 0.517143 | standard |
| 7.27059 | 0.563495 | standard |
| 7.27213 | 0.541099 | standard |
| 7.43938 | 0.443871 | standard |
| 7.44591 | 0.803943 | standard |
| 7.45254 | 0.406065 | standard |