Benzo[d]isoxazol-3-ol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04052 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H5NO2/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Benzo[d]isoxazol-3-ol | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 11 | 12 | 13 | 14 | |
|---|---|---|---|---|
| 11 | 7.546 | 8.074 | 7.916 | 0 |
| 12 | 0 | 7.265 | 0 | 7.916 |
| 13 | 0 | 0 | 7.681 | 0 |
| 14 | 0 | 0 | 0 | 7.363 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.25146 | 0.377269 | standard |
| 7.26472 | 0.87054 | standard |
| 7.27798 | 0.535292 | standard |
| 7.35709 | 1.00076 | standard |
| 7.37028 | 0.77134 | standard |
| 7.53221 | 0.432005 | standard |
| 7.54546 | 0.881288 | standard |
| 7.55873 | 0.47458 | standard |
| 7.67434 | 0.967413 | standard |
| 7.68752 | 0.800678 | standard |
| 7.05427 | 0.0360461 | standard |
| 7.35352 | 1.0 | standard |
| 7.45479 | 0.295146 | standard |
| 7.52878 | 0.413912 | standard |
| 7.57857 | 0.393122 | standard |
| 7.64673 | 0.5092 | standard |
| 7.78587 | 0.108438 | standard |
| 7.09917 | 0.059205 | standard |
| 7.13288 | 0.044097 | standard |
| 7.21345 | 0.169924 | standard |
| 7.24864 | 0.230482 | standard |
| 7.33586 | 1.0 | standard |
| 7.42667 | 0.392088 | standard |
| 7.53778 | 0.393016 | standard |
| 7.55924 | 0.366286 | standard |
| 7.64137 | 0.803899 | standard |
| 7.75648 | 0.140997 | standard |
| 7.14396 | 0.0623611 | standard |
| 7.23912 | 0.235321 | standard |
| 7.24815 | 0.236038 | standard |
| 7.32909 | 1.0 | standard |
| 7.42243 | 0.252328 | standard |
| 7.44165 | 0.259419 | standard |
| 7.54175 | 0.350944 | standard |
| 7.64426 | 0.650435 | standard |
| 7.74526 | 0.164309 | standard |
| 7.16194 | 0.083204 | standard |
| 7.24527 | 0.311138 | standard |
| 7.32991 | 1.0 | standard |
| 7.41573 | 0.254611 | standard |
| 7.45522 | 0.236899 | standard |
| 7.54304 | 0.421764 | standard |
| 7.6258 | 0.406994 | standard |
| 7.65117 | 0.718167 | standard |
| 7.73732 | 0.224701 | standard |
| 7.17388 | 0.110878 | standard |
| 7.24872 | 0.39132 | standard |
| 7.3216 | 0.858545 | standard |
| 7.33748 | 1.0 | standard |
| 7.41097 | 0.283024 | standard |
| 7.4654 | 0.2537 | standard |
| 7.54355 | 0.49123 | standard |
| 7.61494 | 0.39661 | standard |
| 7.65399 | 0.84039 | standard |
| 7.73071 | 0.290357 | standard |
| 7.22129 | 0.223398 | standard |
| 7.26015 | 0.654228 | standard |
| 7.29872 | 0.60688 | standard |
| 7.34748 | 1.00004 | standard |
| 7.38662 | 0.464253 | standard |
| 7.50544 | 0.328157 | standard |
| 7.54449 | 0.698602 | standard |
| 7.58287 | 0.437131 | standard |
| 7.66386 | 0.937926 | standard |
| 7.70321 | 0.528992 | standard |
| 7.2367 | 0.284253 | standard |
| 7.26292 | 0.752698 | standard |
| 7.28914 | 0.563617 | standard |
| 7.35184 | 1.00012 | standard |
| 7.37811 | 0.589177 | standard |
| 7.51873 | 0.372697 | standard |
| 7.54501 | 0.782767 | standard |
| 7.57122 | 0.447277 | standard |
| 7.66874 | 0.939265 | standard |
| 7.6951 | 0.642166 | standard |
| 7.24418 | 0.326056 | standard |
| 7.26397 | 0.809222 | standard |
| 7.28378 | 0.548644 | standard |
| 7.35437 | 1.0 | standard |
| 7.37409 | 0.677719 | standard |
| 7.52547 | 0.400239 | standard |
| 7.54524 | 0.831202 | standard |
| 7.56507 | 0.460362 | standard |
| 7.67149 | 0.950579 | standard |
| 7.69124 | 0.715956 | standard |
| 7.24859 | 0.355756 | standard |
| 7.26444 | 0.844648 | standard |
| 7.28036 | 0.540235 | standard |
| 7.356 | 1.00052 | standard |
| 7.37176 | 0.732398 | standard |
| 7.52948 | 0.418551 | standard |
| 7.54541 | 0.859712 | standard |
| 7.56131 | 0.468924 | standard |
| 7.6732 | 0.959906 | standard |
| 7.68901 | 0.765543 | standard |
| 7.25146 | 0.377268 | standard |
| 7.26472 | 0.870538 | standard |
| 7.27798 | 0.535293 | standard |
| 7.35709 | 1.00076 | standard |
| 7.37028 | 0.771337 | standard |
| 7.53221 | 0.432004 | standard |
| 7.54546 | 0.881286 | standard |
| 7.55873 | 0.47458 | standard |
| 7.67434 | 0.967413 | standard |
| 7.68752 | 0.800675 | standard |
| 7.2535 | 0.393113 | standard |
| 7.26489 | 0.884882 | standard |
| 7.2763 | 0.530539 | standard |
| 7.35793 | 1.0 | standard |
| 7.36919 | 0.798904 | standard |
| 7.53414 | 0.440436 | standard |
| 7.54551 | 0.894174 | standard |
| 7.55689 | 0.478379 | standard |
| 7.67523 | 0.970372 | standard |
| 7.68653 | 0.825077 | standard |
| 7.25429 | 0.399843 | standard |
| 7.26494 | 0.895155 | standard |
| 7.2756 | 0.529087 | standard |
| 7.35823 | 1.0 | standard |
| 7.36879 | 0.810636 | standard |
| 7.53489 | 0.444985 | standard |
| 7.54551 | 0.900079 | standard |
| 7.55615 | 0.479518 | standard |
| 7.67553 | 0.972239 | standard |
| 7.68614 | 0.835593 | standard |
| 7.25498 | 0.405818 | standard |
| 7.26499 | 0.897263 | standard |
| 7.27496 | 0.527072 | standard |
| 7.35853 | 1.0 | standard |
| 7.36844 | 0.822346 | standard |
| 7.53558 | 0.448585 | standard |
| 7.54554 | 0.90768 | standard |
| 7.55551 | 0.481787 | standard |
| 7.67588 | 0.972613 | standard |
| 7.68574 | 0.845244 | standard |
| 7.25617 | 0.41615 | standard |
| 7.26504 | 0.91167 | standard |
| 7.27392 | 0.525724 | standard |
| 7.35903 | 1.0 | standard |
| 7.36785 | 0.84035 | standard |
| 7.53667 | 0.454563 | standard |
| 7.54556 | 0.913672 | standard |
| 7.55442 | 0.484521 | standard |
| 7.67642 | 0.977097 | standard |
| 7.68515 | 0.8613 | standard |
| 7.25667 | 0.420445 | standard |
| 7.26509 | 0.909889 | standard |
| 7.27352 | 0.524698 | standard |
| 7.35922 | 1.0 | standard |
| 7.36755 | 0.848093 | standard |
| 7.53717 | 0.457222 | standard |
| 7.54556 | 0.917025 | standard |
| 7.55397 | 0.484518 | standard |
| 7.67662 | 0.977987 | standard |
| 7.68495 | 0.867771 | standard |
| 7.25716 | 0.424658 | standard |
| 7.26512 | 0.915875 | standard |
| 7.27312 | 0.523942 | standard |
| 7.35942 | 1.0 | standard |
| 7.36735 | 0.855072 | standard |
| 7.53756 | 0.459546 | standard |
| 7.54556 | 0.920114 | standard |
| 7.55352 | 0.486762 | standard |
| 7.67682 | 0.979051 | standard |
| 7.68475 | 0.873905 | standard |
| 7.25905 | 0.442406 | standard |
| 7.26522 | 0.929109 | standard |
| 7.27134 | 0.520496 | standard |
| 7.36031 | 1.0 | standard |
| 7.36636 | 0.886546 | standard |
| 7.53945 | 0.470066 | standard |
| 7.54561 | 0.931515 | standard |
| 7.55174 | 0.491449 | standard |
| 7.67761 | 0.98334 | standard |
| 7.68376 | 0.901 | standard |