Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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2-Chloro-4-(trifluoromethyl)benzene-1-sulfonamide

Simulation outputs:

InChI=1S/C7H5ClF3NO2S/c8-5-3-4(7(9,10)11)1-2-6(5)15(12,13)14/h1-3H,(H2,12,13,14) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03181
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H5ClF3NO2S/c8-5-3-4(7(9,10)11)1-2-6(5)15(12,13)14/h1-3H,(H2,12,13,14)
Note 1 None

Sample description:

Compound Type Concentration
2-Chloro-4-(trifluoromethyl)benzene-1-sulfonamide 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

16 17 18
16 7.854 9.162 1.821
17 0 8.227 0
18 0 0 8.052

Spectra

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

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PPM Amplitude Peak Type
0.488281 standard
0.491942 standard
0.537355 standard
0.534155 standard
1.00003 standard
1.00003 standard
0.850249 standard
0.785018 standard
0.186226 standard
0.21703 standard
0.768487 standard
1.0 standard
0.982334 standard
0.300124 standard
0.272155 standard
0.310241 standard
0.568464 standard
0.704531 standard
1.0 standard
0.842462 standard
0.993619 standard
0.450591 standard
0.32218 standard
0.359767 standard
0.566126 standard
0.660145 standard
1.0 standard
0.871508 standard
0.968208 standard
0.529463 standard
0.342858 standard
0.379742 standard
0.568753 standard
0.64975 standard
1.0 standard
0.889832 standard
0.956578 standard
0.563967 standard
0.356661 standard
0.392328 standard
0.564096 standard
0.634829 standard
1.0 standard
0.899469 standard
0.9454 standard
0.58727 standard
0.42461 standard
0.449351 standard
0.540906 standard
0.569568 standard
1.00001 standard
0.94757 standard
0.88555 standard
0.697494 standard
0.453211 standard
0.472164 standard
0.530096 standard
0.547255 standard
1.0 standard
0.964628 standard
0.864492 standard
0.73724 standard
0.465642 standard
0.481295 standard
0.530855 standard
0.542208 standard
1.00008 standard
0.97336 standard
0.851887 standard
0.755813 standard
0.488684 standard
0.492135 standard
0.535736 standard
0.5325 standard
1.00012 standard
1.00012 standard
0.855287 standard
0.77716 standard
0.488281 standard
0.491942 standard
0.537356 standard
0.534155 standard
1.00003 standard
1.00003 standard
0.850245 standard
0.785013 standard
0.491178 standard
0.494663 standard
0.528862 standard
0.525622 standard
1.00026 standard
1.00026 standard
0.839841 standard
0.7843 standard
0.499117 standard
0.502562 standard
0.528161 standard
0.52474 standard
1.00082 standard
1.00082 standard
0.846413 standard
0.794035 standard
0.493681 standard
0.497298 standard
0.527232 standard
0.523836 standard
1.00083 standard
1.00083 standard
0.839705 standard
0.790898 standard
0.495233 standard
0.498679 standard
0.517317 standard
0.513822 standard
1.00069 standard
1.00069 standard
0.83084 standard
0.787774 standard
0.495833 standard
0.499286 standard
0.524497 standard
0.521222 standard
1.00048 standard
1.00048 standard
0.830411 standard
0.789586 standard
0.496365 standard
0.499775 standard
0.514938 standard
0.511431 standard
1.00036 standard
1.00036 standard
0.828357 standard
0.789605 standard
0.508263 standard
0.51169 standard
0.511692 standard
0.508265 standard
1.00003 standard
1.00003 standard
0.811941 standard
0.811939 standard
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