5-(Trifluoromethyl)-1,2-benzisoxazol-3-ylamine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03437 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H5F3N2O/c9-8(10,11)4-1-2-6-5(3-4)7(12)13-14-6/h1-3H,(H2,12,13) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 5-(Trifluoromethyl)-1,2-benzisoxazol-3-ylamine | 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 | 7.932 | 11.038 | 1.724 |
| 16 | 0 | 7.637 | 0 |
| 17 | 0 | 0 | 8.161 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.62732 | 0.747928 | standard |
| 7.64577 | 0.845603 | standard |
| 7.92143 | 0.536794 | standard |
| 7.92387 | 0.538297 | standard |
| 7.93978 | 0.476947 | standard |
| 7.94221 | 0.475224 | standard |
| 8.15938 | 1.00011 | standard |
| 8.16181 | 1.00011 | standard |
| 7.44778 | 0.178629 | standard |
| 7.71776 | 0.900999 | standard |
| 7.83351 | 0.683622 | standard |
| 7.86157 | 0.715687 | standard |
| 8.14657 | 1.0 | standard |
| 7.519 | 0.311757 | standard |
| 7.70188 | 1.0 | standard |
| 7.85529 | 0.654845 | standard |
| 7.87624 | 0.692807 | standard |
| 8.06101 | 0.293417 | standard |
| 8.15052 | 0.914365 | standard |
| 8.16976 | 0.798751 | standard |
| 7.55267 | 0.40884 | standard |
| 7.69021 | 1.0 | standard |
| 7.86943 | 0.636557 | standard |
| 7.88616 | 0.671836 | standard |
| 8.00917 | 0.255516 | standard |
| 8.02437 | 0.311547 | standard |
| 8.15242 | 0.948219 | standard |
| 8.16884 | 0.856928 | standard |
| 7.56337 | 0.452004 | standard |
| 7.68574 | 1.0 | standard |
| 7.87489 | 0.638004 | standard |
| 7.88992 | 0.671652 | standard |
| 7.99816 | 0.281967 | standard |
| 8.01267 | 0.331093 | standard |
| 8.15313 | 0.97004 | standard |
| 8.16811 | 0.882658 | standard |
| 7.57175 | 0.487389 | standard |
| 7.68192 | 1.00002 | standard |
| 7.87941 | 0.634397 | standard |
| 7.89316 | 0.666454 | standard |
| 7.99011 | 0.303043 | standard |
| 8.0036 | 0.347247 | standard |
| 8.1538 | 0.985566 | standard |
| 8.1675 | 0.90595 | standard |
| 7.60665 | 0.636457 | standard |
| 7.66179 | 0.917827 | standard |
| 7.90291 | 0.577041 | standard |
| 7.91008 | 0.596629 | standard |
| 7.95805 | 0.397376 | standard |
| 7.96535 | 0.417774 | standard |
| 8.15705 | 1.00002 | standard |
| 8.16421 | 0.959247 | standard |
| 7.61731 | 0.689957 | standard |
| 7.65405 | 0.881239 | standard |
| 7.91186 | 0.553449 | standard |
| 7.91673 | 0.567792 | standard |
| 7.94865 | 0.433839 | standard |
| 7.95353 | 0.446512 | standard |
| 8.15818 | 1.00001 | standard |
| 8.16305 | 0.972446 | standard |
| 7.62237 | 0.717107 | standard |
| 7.64994 | 0.861546 | standard |
| 7.91659 | 0.5494 | standard |
| 7.92018 | 0.550588 | standard |
| 7.94418 | 0.454145 | standard |
| 7.94776 | 0.46301 | standard |
| 8.1588 | 1.00011 | standard |
| 8.16238 | 0.989459 | standard |
| 7.62534 | 0.739766 | standard |
| 7.64746 | 0.857124 | standard |
| 7.91951 | 0.548537 | standard |
| 7.92232 | 0.549879 | standard |
| 7.9415 | 0.470867 | standard |
| 7.94445 | 0.469189 | standard |
| 8.15912 | 1.0002 | standard |
| 8.16207 | 1.0002 | standard |
| 7.62732 | 0.747924 | standard |
| 7.64577 | 0.845599 | standard |
| 7.92143 | 0.536795 | standard |
| 7.92387 | 0.538298 | standard |
| 7.93978 | 0.476947 | standard |
| 7.94221 | 0.475223 | standard |
| 8.15938 | 1.00011 | standard |
| 8.16181 | 1.00011 | standard |
| 7.62871 | 0.756382 | standard |
| 7.64448 | 0.840307 | standard |
| 7.92291 | 0.539986 | standard |
| 7.92487 | 0.541438 | standard |
| 7.93867 | 0.488039 | standard |
| 7.94064 | 0.486411 | standard |
| 8.15955 | 1.00003 | standard |
| 8.16165 | 1.00003 | standard |
| 7.62931 | 0.755478 | standard |
| 7.64398 | 0.833432 | standard |
| 7.92336 | 0.522893 | standard |
| 7.92542 | 0.524547 | standard |
| 7.93815 | 0.482964 | standard |
| 7.94007 | 0.48125 | standard |
| 8.15964 | 1.00008 | standard |
| 8.16156 | 1.00008 | standard |
| 7.62975 | 0.749575 | standard |
| 7.64359 | 0.823178 | standard |
| 7.92398 | 0.528975 | standard |
| 7.92569 | 0.530446 | standard |
| 7.93776 | 0.484375 | standard |
| 7.93947 | 0.48275 | standard |
| 8.15974 | 1.00008 | standard |
| 8.16146 | 1.00008 | standard |
| 7.6306 | 0.760286 | standard |
| 7.64279 | 0.825123 | standard |
| 7.92474 | 0.526756 | standard |
| 7.92632 | 0.528303 | standard |
| 7.93703 | 0.487312 | standard |
| 7.93861 | 0.485626 | standard |
| 8.15981 | 1.00081 | standard |
| 8.16139 | 1.00081 | standard |
| 7.63089 | 0.775792 | standard |
| 7.6425 | 0.838344 | standard |
| 7.92513 | 0.535397 | standard |
| 7.92662 | 0.537004 | standard |
| 7.93673 | 0.497457 | standard |
| 7.93822 | 0.495713 | standard |
| 8.15978 | 1.00048 | standard |
| 8.16141 | 1.00048 | standard |
| 7.63119 | 0.76193 | standard |
| 7.6422 | 0.820177 | standard |
| 7.92542 | 0.524853 | standard |
| 7.92682 | 0.52641 | standard |
| 7.93641 | 0.480162 | standard |
| 7.93795 | 0.478318 | standard |
| 8.1599 | 1.0011 | standard |
| 8.1613 | 1.0011 | standard |
| 7.63248 | 0.766267 | standard |
| 7.64101 | 0.810957 | standard |
| 7.92676 | 0.507007 | standard |
| 7.92796 | 0.50879 | standard |
| 7.93531 | 0.493342 | standard |
| 7.93637 | 0.491665 | standard |
| 8.16007 | 1.00021 | standard |
| 8.16113 | 1.00021 | standard |