4-Amino-3-(trifluoromethoxy)benzonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04169 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H5F3N2O/c9-8(10,11)14-7-3-5(4-12)1-2-6(7)13/h1-3H,13H2 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-Amino-3-(trifluoromethoxy)benzonitrile | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 15 | 16 | 17 | |
|---|---|---|---|
| 15 | 7.498 | 8.3 | 1.506 |
| 16 | 0 | 6.977 | 0 |
| 17 | 0 | 0 | 7.657 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.97002 | 0.738744 | standard |
| 6.9838 | 0.777857 | standard |
| 7.49028 | 0.522877 | standard |
| 7.49211 | 0.525746 | standard |
| 7.50405 | 0.499895 | standard |
| 7.50588 | 0.496875 | standard |
| 7.65661 | 1.00015 | standard |
| 7.65844 | 1.00015 | standard |
| 6.85638 | 0.299367 | standard |
| 7.05806 | 0.624642 | standard |
| 7.42743 | 0.49142 | standard |
| 7.64216 | 1.0 | standard |
| 6.89944 | 0.503428 | standard |
| 7.03656 | 0.840474 | standard |
| 7.42977 | 0.555015 | standard |
| 7.44708 | 0.604175 | standard |
| 7.58627 | 0.47665 | standard |
| 7.64832 | 1.0 | standard |
| 6.92026 | 0.573228 | standard |
| 7.02356 | 0.838653 | standard |
| 7.44489 | 0.553271 | standard |
| 7.45834 | 0.595196 | standard |
| 7.56215 | 0.449281 | standard |
| 7.65045 | 1.0 | standard |
| 6.927 | 0.595225 | standard |
| 7.0189 | 0.835875 | standard |
| 7.45019 | 0.550886 | standard |
| 7.46218 | 0.589549 | standard |
| 7.55448 | 0.45016 | standard |
| 7.65116 | 1.00001 | standard |
| 7.66282 | 0.903324 | standard |
| 6.9324 | 0.611644 | standard |
| 7.01508 | 0.83092 | standard |
| 7.45456 | 0.546251 | standard |
| 7.46552 | 0.582388 | standard |
| 7.54847 | 0.45147 | standard |
| 7.65181 | 1.0 | standard |
| 7.66247 | 0.914035 | standard |
| 6.95544 | 0.687421 | standard |
| 6.99694 | 0.802145 | standard |
| 7.47538 | 0.528279 | standard |
| 7.48101 | 0.550015 | standard |
| 7.51683 | 0.454123 | standard |
| 7.52246 | 0.474322 | standard |
| 7.65462 | 1.00001 | standard |
| 7.66024 | 0.957583 | standard |
| 6.96283 | 0.71393 | standard |
| 6.99044 | 0.791631 | standard |
| 7.48275 | 0.526175 | standard |
| 7.4864 | 0.541837 | standard |
| 7.51039 | 0.47693 | standard |
| 7.51405 | 0.488672 | standard |
| 7.65556 | 1.00005 | standard |
| 7.65937 | 0.971473 | standard |
| 6.96645 | 0.72486 | standard |
| 6.98717 | 0.783162 | standard |
| 7.4865 | 0.518879 | standard |
| 7.48932 | 0.531834 | standard |
| 7.5072 | 0.483006 | standard |
| 7.51003 | 0.49098 | standard |
| 7.65603 | 1.00015 | standard |
| 7.65885 | 0.978954 | standard |
| 6.96863 | 0.734669 | standard |
| 6.98519 | 0.781591 | standard |
| 7.48877 | 0.525413 | standard |
| 7.49096 | 0.528245 | standard |
| 7.5053 | 0.497243 | standard |
| 7.5075 | 0.494234 | standard |
| 7.65638 | 1.0 | standard |
| 7.65857 | 0.999994 | standard |
| 6.97002 | 0.738739 | standard |
| 6.9838 | 0.777852 | standard |
| 7.49028 | 0.522878 | standard |
| 7.49211 | 0.525746 | standard |
| 7.50405 | 0.499895 | standard |
| 7.50588 | 0.496875 | standard |
| 7.65661 | 1.00015 | standard |
| 7.65844 | 1.00015 | standard |
| 6.97101 | 0.749357 | standard |
| 6.98291 | 0.783254 | standard |
| 7.49131 | 0.520965 | standard |
| 7.49297 | 0.524004 | standard |
| 7.50319 | 0.501839 | standard |
| 7.50485 | 0.498662 | standard |
| 7.65665 | 1.00026 | standard |
| 7.6583 | 1.00026 | standard |
| 6.97141 | 0.742681 | standard |
| 6.98251 | 0.77399 | standard |
| 7.49181 | 0.520272 | standard |
| 7.49327 | 0.523153 | standard |
| 7.50277 | 0.493376 | standard |
| 7.50439 | 0.490043 | standard |
| 7.65675 | 1.00025 | standard |
| 7.6582 | 1.00025 | standard |
| 6.9718 | 0.762645 | standard |
| 6.98211 | 0.762646 | standard |
| 7.49218 | 0.509877 | standard |
| 7.49359 | 0.512897 | standard |
| 7.50258 | 0.512905 | standard |
| 7.50399 | 0.509888 | standard |
| 7.65682 | 1.00049 | standard |
| 7.65823 | 1.00049 | standard |
| 6.9724 | 0.764219 | standard |
| 6.98162 | 0.764219 | standard |
| 7.49284 | 0.509727 | standard |
| 7.49411 | 0.512821 | standard |
| 7.50205 | 0.512827 | standard |
| 7.50332 | 0.509735 | standard |
| 7.65689 | 1.00005 | standard |
| 7.65816 | 1.00005 | standard |
| 6.9726 | 0.762249 | standard |
| 6.98132 | 0.762249 | standard |
| 7.49313 | 0.509716 | standard |
| 7.49432 | 0.512761 | standard |
| 7.50185 | 0.512765 | standard |
| 7.50303 | 0.509722 | standard |
| 7.65689 | 1.00001 | standard |
| 7.65806 | 1.00001 | standard |
| 6.97279 | 0.758122 | standard |
| 6.98112 | 0.758123 | standard |
| 7.49333 | 0.509605 | standard |
| 7.49442 | 0.51249 | standard |
| 7.50165 | 0.512494 | standard |
| 7.50274 | 0.509611 | standard |
| 7.65698 | 1.0 | standard |
| 7.65807 | 1.0 | standard |
| 6.97378 | 0.770708 | standard |
| 6.98023 | 0.770708 | standard |
| 7.49436 | 0.510351 | standard |
| 7.49527 | 0.513569 | standard |
| 7.50083 | 0.530901 | standard |
| 7.50157 | 0.528319 | standard |
| 7.65702 | 1.0014 | standard |
| 7.65793 | 1.0014 | standard |