Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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External links:

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pKa (R. Williams)

1H NMR (Hans J. Reich)

Benzo[d]isoxazol-3-ol

Simulation outputs:

InChI=1S/C7H5NO2/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) 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
Show/Hide Spin System Matrix

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
0.377269 standard
0.87054 standard
0.535292 standard
1.00076 standard
0.77134 standard
0.432005 standard
0.881288 standard
0.47458 standard
0.967413 standard
0.800678 standard
0.0360461 standard
1.0 standard
0.295146 standard
0.413912 standard
0.393122 standard
0.5092 standard
0.108438 standard
0.059205 standard
0.044097 standard
0.169924 standard
0.230482 standard
1.0 standard
0.392088 standard
0.393016 standard
0.366286 standard
0.803899 standard
0.140997 standard
0.0623611 standard
0.235321 standard
0.236038 standard
1.0 standard
0.252328 standard
0.259419 standard
0.350944 standard
0.650435 standard
0.164309 standard
0.083204 standard
0.311138 standard
1.0 standard
0.254611 standard
0.236899 standard
0.421764 standard
0.406994 standard
0.718167 standard
0.224701 standard
0.110878 standard
0.39132 standard
0.858545 standard
1.0 standard
0.283024 standard
0.2537 standard
0.49123 standard
0.39661 standard
0.84039 standard
0.290357 standard
0.223398 standard
0.654228 standard
0.60688 standard
1.00004 standard
0.464253 standard
0.328157 standard
0.698602 standard
0.437131 standard
0.937926 standard
0.528992 standard
0.284253 standard
0.752698 standard
0.563617 standard
1.00012 standard
0.589177 standard
0.372697 standard
0.782767 standard
0.447277 standard
0.939265 standard
0.642166 standard
0.326056 standard
0.809222 standard
0.548644 standard
1.0 standard
0.677719 standard
0.400239 standard
0.831202 standard
0.460362 standard
0.950579 standard
0.715956 standard
0.355756 standard
0.844648 standard
0.540235 standard
1.00052 standard
0.732398 standard
0.418551 standard
0.859712 standard
0.468924 standard
0.959906 standard
0.765543 standard
0.377268 standard
0.870538 standard
0.535293 standard
1.00076 standard
0.771337 standard
0.432004 standard
0.881286 standard
0.47458 standard
0.967413 standard
0.800675 standard
0.393113 standard
0.884882 standard
0.530539 standard
1.0 standard
0.798904 standard
0.440436 standard
0.894174 standard
0.478379 standard
0.970372 standard
0.825077 standard
0.399843 standard
0.895155 standard
0.529087 standard
1.0 standard
0.810636 standard
0.444985 standard
0.900079 standard
0.479518 standard
0.972239 standard
0.835593 standard
0.405818 standard
0.897263 standard
0.527072 standard
1.0 standard
0.822346 standard
0.448585 standard
0.90768 standard
0.481787 standard
0.972613 standard
0.845244 standard
0.41615 standard
0.91167 standard
0.525724 standard
1.0 standard
0.84035 standard
0.454563 standard
0.913672 standard
0.484521 standard
0.977097 standard
0.8613 standard
0.420445 standard
0.909889 standard
0.524698 standard
1.0 standard
0.848093 standard
0.457222 standard
0.917025 standard
0.484518 standard
0.977987 standard
0.867771 standard
0.424658 standard
0.915875 standard
0.523942 standard
1.0 standard
0.855072 standard
0.459546 standard
0.920114 standard
0.486762 standard
0.979051 standard
0.873905 standard
0.442406 standard
0.929109 standard
0.520496 standard
1.0 standard
0.886546 standard
0.470066 standard
0.931515 standard
0.491449 standard
0.98334 standard
0.901 standard
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