3-[3-(Trifluoromethyl)phenyl]-1H-pyrazol-5-ylamine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.11922 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H8F3N3/c11-10(12,13)7-3-1-2-6(4-7)8-5-9(14)16-15-8/h1-5H,(H3,14,15,16) | |
| Note 1 | 21? weak @6.16 (D exchange?) | |
| Note 2 | 18?19 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-[3-(Trifluoromethyl)phenyl]-1H-pyrazol-5-ylamine | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 17 | 18 | 19 | 20 | 21 | |
|---|---|---|---|---|---|
| 17 | 7.649 | 7.984 | 7.984 | 0 | 0 |
| 18 | 0 | 7.728 | 0 | 0 | 0 |
| 19 | 0 | 0 | 7.915 | 0 | 0 |
| 20 | 0 | 0 | 0 | 8.003 | 0 |
| 21 | 0 | 0 | 0 | 0 | 6.164 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.16383 | 0.999582 | standard |
| 7.63477 | 0.209929 | standard |
| 7.64801 | 0.498371 | standard |
| 7.66124 | 0.317651 | standard |
| 7.7221 | 0.590317 | standard |
| 7.73548 | 0.426932 | standard |
| 7.90827 | 0.533063 | standard |
| 7.92146 | 0.484286 | standard |
| 8.00284 | 1.0 | standard |
| 6.16383 | 0.62735 | standard |
| 7.38645 | 0.0276881 | standard |
| 7.55958 | 0.126687 | standard |
| 7.72453 | 1.0 | standard |
| 7.84162 | 0.47952 | standard |
| 7.90354 | 0.246726 | standard |
| 8.00304 | 0.708481 | standard |
| 6.16383 | 0.767675 | standard |
| 7.47983 | 0.046261 | standard |
| 7.60422 | 0.217817 | standard |
| 7.71446 | 1.00001 | standard |
| 7.80902 | 0.204976 | standard |
| 7.86257 | 0.376212 | standard |
| 7.89295 | 0.28496 | standard |
| 8.00272 | 0.903986 | standard |
| 6.16383 | 0.846628 | standard |
| 7.52562 | 0.0643966 | standard |
| 7.62141 | 0.270988 | standard |
| 7.70729 | 1.0 | standard |
| 7.78923 | 0.218295 | standard |
| 7.87418 | 0.386112 | standard |
| 7.8897 | 0.338172 | standard |
| 8.00266 | 0.889173 | standard |
| 6.16383 | 0.870104 | standard |
| 7.54053 | 0.072677 | standard |
| 7.62623 | 0.289216 | standard |
| 7.70265 | 1.00001 | standard |
| 7.78418 | 0.185752 | standard |
| 7.87849 | 0.397324 | standard |
| 7.96797 | 0.289698 | standard |
| 8.00277 | 0.897907 | standard |
| 6.16383 | 0.895617 | standard |
| 7.55239 | 0.0811653 | standard |
| 7.62989 | 0.307259 | standard |
| 7.70068 | 1.00001 | standard |
| 7.77785 | 0.173916 | standard |
| 7.8822 | 0.41557 | standard |
| 7.95999 | 0.285682 | standard |
| 8.00281 | 0.916114 | standard |
| 6.16383 | 0.995955 | standard |
| 7.60366 | 0.142162 | standard |
| 7.64275 | 0.431283 | standard |
| 7.6812 | 0.457752 | standard |
| 7.71335 | 0.704205 | standard |
| 7.75251 | 0.269935 | standard |
| 7.82567 | 0.0135632 | standard |
| 7.89735 | 0.543579 | standard |
| 7.93512 | 0.415699 | standard |
| 8.00284 | 1.0 | standard |
| 6.16383 | 0.998274 | standard |
| 7.61961 | 0.171542 | standard |
| 7.64595 | 0.471348 | standard |
| 7.67205 | 0.384074 | standard |
| 7.71721 | 0.66416 | standard |
| 7.74367 | 0.345536 | standard |
| 7.90247 | 0.552304 | standard |
| 7.92834 | 0.453212 | standard |
| 8.00284 | 1.0 | standard |
| 6.16383 | 0.999043 | standard |
| 7.62734 | 0.189511 | standard |
| 7.64714 | 0.486738 | standard |
| 7.66689 | 0.350107 | standard |
| 7.71952 | 0.63027 | standard |
| 7.73944 | 0.388361 | standard |
| 7.9053 | 0.544973 | standard |
| 7.92492 | 0.472791 | standard |
| 8.00284 | 1.0 | standard |
| 6.16383 | 0.999393 | standard |
| 7.6318 | 0.201399 | standard |
| 7.64771 | 0.494692 | standard |
| 7.66362 | 0.33038 | standard |
| 7.72106 | 0.606107 | standard |
| 7.73701 | 0.41108 | standard |
| 7.90708 | 0.538504 | standard |
| 7.92289 | 0.479308 | standard |
| 8.00284 | 1.0 | standard |
| 6.16383 | 0.999582 | standard |
| 7.63477 | 0.209929 | standard |
| 7.64801 | 0.498371 | standard |
| 7.66124 | 0.317652 | standard |
| 7.7221 | 0.590319 | standard |
| 7.73548 | 0.426931 | standard |
| 7.90827 | 0.533064 | standard |
| 7.92146 | 0.484286 | standard |
| 8.00284 | 1.0 | standard |
| 6.16383 | 0.999693 | standard |
| 7.63685 | 0.216244 | standard |
| 7.64821 | 0.500532 | standard |
| 7.65955 | 0.308706 | standard |
| 7.72294 | 0.578996 | standard |
| 7.73434 | 0.438554 | standard |
| 7.90916 | 0.529071 | standard |
| 7.92051 | 0.487757 | standard |
| 8.00284 | 1.0 | standard |
| 6.16383 | 0.999733 | standard |
| 7.63764 | 0.21882 | standard |
| 7.64825 | 0.501945 | standard |
| 7.65886 | 0.305148 | standard |
| 7.72329 | 0.573475 | standard |
| 7.73389 | 0.442499 | standard |
| 7.90956 | 0.527528 | standard |
| 7.92012 | 0.489077 | standard |
| 8.00284 | 1.0 | standard |
| 6.16383 | 0.999766 | standard |
| 7.63834 | 0.221009 | standard |
| 7.64835 | 0.502623 | standard |
| 7.65826 | 0.302126 | standard |
| 7.72353 | 0.570003 | standard |
| 7.73355 | 0.446935 | standard |
| 7.90986 | 0.526023 | standard |
| 7.91982 | 0.490089 | standard |
| 8.00284 | 1.0 | standard |
| 6.16383 | 0.999815 | standard |
| 7.63953 | 0.224931 | standard |
| 7.6484 | 0.50265 | standard |
| 7.65727 | 0.29696 | standard |
| 7.72403 | 0.563089 | standard |
| 7.7329 | 0.452705 | standard |
| 7.9104 | 0.524731 | standard |
| 7.91923 | 0.492024 | standard |
| 8.00284 | 1.0 | standard |
| 6.16383 | 0.999834 | standard |
| 7.64002 | 0.226552 | standard |
| 7.64845 | 0.504017 | standard |
| 7.65688 | 0.294796 | standard |
| 7.72423 | 0.560127 | standard |
| 7.73266 | 0.456359 | standard |
| 7.9106 | 0.523786 | standard |
| 7.91898 | 0.491693 | standard |
| 8.00284 | 1.0 | standard |
| 6.16383 | 0.99985 | standard |
| 7.64052 | 0.228204 | standard |
| 7.64845 | 0.504406 | standard |
| 7.65648 | 0.292859 | standard |
| 7.72443 | 0.55745 | standard |
| 7.73246 | 0.458831 | standard |
| 7.9108 | 0.522925 | standard |
| 7.91878 | 0.492247 | standard |
| 8.00284 | 1.0 | standard |
| 6.16383 | 0.999912 | standard |
| 7.6424 | 0.234809 | standard |
| 7.64855 | 0.505739 | standard |
| 7.65469 | 0.284726 | standard |
| 7.72532 | 0.54609 | standard |
| 7.73142 | 0.468197 | standard |
| 7.91169 | 0.519331 | standard |
| 7.91784 | 0.496639 | standard |
| 8.00284 | 1.0 | standard |