5-(Trifluoromethyl)-1H-1,2,3-benzotriazole
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04195 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H4F3N3/c8-7(9,10)4-1-2-5-6(3-4)12-13-11-5/h1-3H,(H,11,12,13) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 5-(Trifluoromethyl)-1H-1,2,3-benzotriazole | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 14 | 15 | 16 | |
|---|---|---|---|
| 14 | 7.687 | 9.251 | 1.727 |
| 15 | 0 | 8.038 | 0 |
| 16 | 0 | 0 | 8.345 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.67803 | 0.486573 | standard |
| 7.68047 | 0.489655 | standard |
| 7.69338 | 0.526643 | standard |
| 7.69595 | 0.523677 | standard |
| 8.03072 | 0.83387 | standard |
| 8.04608 | 0.765329 | standard |
| 8.34377 | 1.00011 | standard |
| 8.3462 | 1.00011 | standard |
| 7.52121 | 0.198797 | standard |
| 7.55286 | 0.207781 | standard |
| 7.75259 | 0.639007 | standard |
| 7.78395 | 0.690676 | standard |
| 7.95734 | 1.0 | standard |
| 8.18838 | 0.333654 | standard |
| 8.32942 | 0.859217 | standard |
| 8.36045 | 0.809069 | standard |
| 7.58258 | 0.27871 | standard |
| 7.60528 | 0.289984 | standard |
| 7.73663 | 0.625599 | standard |
| 7.7594 | 0.659359 | standard |
| 7.97736 | 1.0 | standard |
| 8.13138 | 0.437095 | standard |
| 8.33367 | 0.928736 | standard |
| 8.35621 | 0.881571 | standard |
| 7.61132 | 0.33779 | standard |
| 7.62885 | 0.349853 | standard |
| 7.72682 | 0.626799 | standard |
| 7.74446 | 0.650935 | standard |
| 7.98971 | 1.00001 | standard |
| 8.10527 | 0.535376 | standard |
| 8.33624 | 0.982642 | standard |
| 8.35371 | 0.948463 | standard |
| 7.62047 | 0.359159 | standard |
| 7.63628 | 0.371251 | standard |
| 7.72332 | 0.626661 | standard |
| 7.73896 | 0.647389 | standard |
| 7.99422 | 0.996037 | standard |
| 8.09694 | 0.569573 | standard |
| 8.33715 | 1.00001 | standard |
| 8.35277 | 0.96896 | standard |
| 7.62783 | 0.373185 | standard |
| 7.64206 | 0.384962 | standard |
| 7.72024 | 0.616387 | standard |
| 7.73444 | 0.634287 | standard |
| 7.99794 | 0.979178 | standard |
| 8.09045 | 0.590735 | standard |
| 8.33784 | 1.00001 | standard |
| 8.35203 | 0.971864 | standard |
| 7.65884 | 0.443455 | standard |
| 7.66617 | 0.446039 | standard |
| 7.70503 | 0.573516 | standard |
| 7.71235 | 0.571766 | standard |
| 8.01663 | 0.899945 | standard |
| 8.06284 | 0.696432 | standard |
| 8.34134 | 1.00002 | standard |
| 8.34858 | 0.999914 | standard |
| 7.66864 | 0.465295 | standard |
| 7.67352 | 0.468226 | standard |
| 7.69948 | 0.557066 | standard |
| 7.70422 | 0.554758 | standard |
| 8.02348 | 0.867982 | standard |
| 8.05431 | 0.731315 | standard |
| 8.3425 | 1.0001 | standard |
| 8.34737 | 1.00009 | standard |
| 7.67339 | 0.479666 | standard |
| 7.67698 | 0.482641 | standard |
| 7.69649 | 0.547444 | standard |
| 7.70008 | 0.544867 | standard |
| 8.02705 | 0.85426 | standard |
| 8.05015 | 0.751176 | standard |
| 8.34307 | 1.00005 | standard |
| 8.3468 | 1.00005 | standard |
| 7.67619 | 0.477432 | standard |
| 7.67915 | 0.480527 | standard |
| 7.69462 | 0.531457 | standard |
| 7.69758 | 0.528689 | standard |
| 8.02923 | 0.833751 | standard |
| 8.04777 | 0.752201 | standard |
| 8.34353 | 1.00004 | standard |
| 8.34634 | 1.00004 | standard |
| 7.67803 | 0.486573 | standard |
| 7.68047 | 0.489655 | standard |
| 7.69338 | 0.526643 | standard |
| 7.69595 | 0.523678 | standard |
| 8.03072 | 0.833866 | standard |
| 8.04608 | 0.765324 | standard |
| 8.34377 | 1.00011 | standard |
| 8.3462 | 1.00011 | standard |
| 7.67939 | 0.48262 | standard |
| 7.6815 | 0.485709 | standard |
| 7.69257 | 0.521959 | standard |
| 7.69468 | 0.5191 | standard |
| 8.03171 | 0.818545 | standard |
| 8.04499 | 0.760496 | standard |
| 8.34395 | 1.00003 | standard |
| 8.34592 | 1.00003 | standard |
| 7.67988 | 0.498211 | standard |
| 7.6818 | 0.501281 | standard |
| 7.69215 | 0.528637 | standard |
| 7.69421 | 0.525581 | standard |
| 8.0322 | 0.836939 | standard |
| 8.0445 | 0.781426 | standard |
| 8.34391 | 1.00043 | standard |
| 8.34596 | 1.00043 | standard |
| 7.68035 | 0.492208 | standard |
| 7.68222 | 0.495419 | standard |
| 7.69185 | 0.52761 | standard |
| 7.69371 | 0.524609 | standard |
| 8.0325 | 0.82883 | standard |
| 8.0441 | 0.777166 | standard |
| 8.34401 | 1.00049 | standard |
| 8.34587 | 1.00049 | standard |
| 7.68114 | 0.502705 | standard |
| 7.68272 | 0.505869 | standard |
| 7.69133 | 0.525974 | standard |
| 7.69304 | 0.522858 | standard |
| 8.03319 | 0.832474 | standard |
| 8.04341 | 0.786201 | standard |
| 8.34408 | 1.00069 | standard |
| 8.34579 | 1.00069 | standard |
| 7.68143 | 0.494838 | standard |
| 7.68292 | 0.497931 | standard |
| 7.69112 | 0.515739 | standard |
| 7.69275 | 0.512699 | standard |
| 8.03339 | 0.816894 | standard |
| 8.04321 | 0.773785 | standard |
| 8.34419 | 1.00123 | standard |
| 8.34568 | 1.00123 | standard |
| 7.68172 | 0.505107 | standard |
| 7.68313 | 0.508087 | standard |
| 7.69092 | 0.524275 | standard |
| 7.69246 | 0.521185 | standard |
| 8.03369 | 0.829825 | standard |
| 8.04291 | 0.788187 | standard |
| 8.34417 | 1.00036 | standard |
| 8.34571 | 1.00036 | standard |
| 7.68298 | 0.510944 | standard |
| 7.68405 | 0.513853 | standard |
| 7.69012 | 0.534197 | standard |
| 7.69118 | 0.531404 | standard |
| 8.03468 | 0.827772 | standard |
| 8.04182 | 0.795622 | standard |
| 8.34434 | 1.00003 | standard |
| 8.34554 | 1.00003 | standard |