Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

1,3-Dihydrobenzo[c]isothiazol-3-one

Simulation outputs:

InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)8-10-7/h1-4,8H Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.04574
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)8-10-7/h1-4,8H
Note 1 13?14
Note 2 11?12

Sample description:

Compound Type Concentration
1,3-Dihydrobenzo[c]isothiazol-3-one 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 7.117 9.573 8.053 0
12 0 7.604 0 8.053
13 0 0 7.74 0
14 0 0 0 7.404

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

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PPM Amplitude Peak Type
0.451399 standard
0.61701 standard
0.623609 standard
0.501449 standard
0.877967 standard
1.0 standard
0.523852 standard
0.608924 standard
0.62833 standard
0.432159 standard
0.958352 standard
0.919114 standard
0.0755961 standard
0.0761751 standard
0.234933 standard
0.160718 standard
0.478437 standard
1.0 standard
0.750152 standard
0.289846 standard
0.174502 standard
0.452454 standard
0.466049 standard
0.328555 standard
1.0 standard
0.842334 standard
0.575848 standard
0.895263 standard
0.259196 standard
0.553455 standard
0.230216 standard
0.519945 standard
0.486534 standard
0.393319 standard
1.0 standard
0.707439 standard
0.525239 standard
0.871284 standard
0.314881 standard
0.624966 standard
0.24879 standard
0.524969 standard
0.486558 standard
0.427893 standard
1.0 standard
0.670852 standard
0.523342 standard
0.914847 standard
0.645123 standard
0.254103 standard
0.506172 standard
0.467339 standard
0.44284 standard
0.955344 standard
0.618634 standard
0.504196 standard
1.0 standard
0.633729 standard
0.362835 standard
0.5595 standard
0.573843 standard
0.495259 standard
0.678159 standard
1.00001 standard
0.563659 standard
0.532786 standard
0.577392 standard
0.324249 standard
0.892965 standard
0.786815 standard
0.403645 standard
0.586609 standard
0.598124 standard
0.4977 standard
0.771655 standard
1.0 standard
0.542723 standard
0.569232 standard
0.603558 standard
0.371394 standard
0.922568 standard
0.848374 standard
0.426436 standard
0.602601 standard
0.611797 standard
0.499167 standard
0.822737 standard
1.0 standard
0.532987 standard
0.593592 standard
0.620037 standard
0.40003 standard
0.939409 standard
0.882243 standard
0.44149 standard
0.614955 standard
0.622263 standard
0.5009 standard
0.85638 standard
1.00052 standard
0.528015 standard
0.609384 standard
0.631214 standard
0.41944 standard
0.951775 standard
0.90519 standard
0.451398 standard
0.617014 standard
0.623613 standard
0.501449 standard
0.877965 standard
1.0 standard
0.523852 standard
0.608927 standard
0.628333 standard
0.432158 standard
0.958352 standard
0.919113 standard
0.467196 standard
0.62745 standard
0.642423 standard
0.492828 standard
0.894412 standard
1.0 standard
0.521254 standard
0.619431 standard
0.63601 standard
0.441904 standard
0.946917 standard
0.94688 standard
0.46952 standard
0.630827 standard
0.645435 standard
0.494281 standard
0.9011 standard
1.0 standard
0.520119 standard
0.629139 standard
0.644132 standard
0.445985 standard
0.95004 standard
0.950009 standard
0.471895 standard
0.623414 standard
0.636944 standard
0.494881 standard
0.906994 standard
1.0 standard
0.519458 standard
0.62828 standard
0.642629 standard
0.449319 standard
0.953273 standard
0.953247 standard
0.474556 standard
0.632241 standard
0.644777 standard
0.496254 standard
0.916869 standard
1.0 standard
0.517734 standard
0.630961 standard
0.643852 standard
0.455484 standard
0.9581 standard
0.956173 standard
0.47931 standard
0.638405 standard
0.650162 standard
0.498724 standard
0.924915 standard
1.00196 standard
0.518402 standard
0.637293 standard
0.64941 standard
0.458939 standard
0.964558 standard
0.964542 standard
0.487912 standard
0.646312 standard
0.646313 standard
0.487913 standard
0.924853 standard
1.0 standard
0.507336 standard
0.626233 standard
0.648385 standard
0.469348 standard
0.962471 standard
0.962458 standard
0.491778 standard
0.642066 standard
0.642136 standard
0.492143 standard
0.941693 standard
1.0 standard
0.50717 standard
0.632282 standard
0.651002 standard
0.477428 standard
0.970873 standard
0.970866 standard
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