Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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5-(Trifluoromethyl)-1H-1,2,3-benzotriazole

Simulation outputs:

InChI=1S/C7H4F3N3/c8-7(9,10)4-1-2-5-6(3-4)12-13-11-5/h1-3H,(H,11,12,13) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.04195
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H4F3N3/c8-7(9,10)4-1-2-5-6(3-4)12-13-11-5/h1-3H,(H,11,12,13)
Note 1 None

Sample description:

Compound Type Concentration
5-(Trifluoromethyl)-1H-1,2,3-benzotriazole 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

14 15 16
14 7.687 9.251 1.727
15 0 8.038 0
16 0 0 8.345

Spectra

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PPM Amplitude Peak Type
0.486573 standard
0.489655 standard
0.526643 standard
0.523677 standard
0.83387 standard
0.765329 standard
1.00011 standard
1.00011 standard
0.198797 standard
0.207781 standard
0.639007 standard
0.690676 standard
1.0 standard
0.333654 standard
0.859217 standard
0.809069 standard
0.27871 standard
0.289984 standard
0.625599 standard
0.659359 standard
1.0 standard
0.437095 standard
0.928736 standard
0.881571 standard
0.33779 standard
0.349853 standard
0.626799 standard
0.650935 standard
1.00001 standard
0.535376 standard
0.982642 standard
0.948463 standard
0.359159 standard
0.371251 standard
0.626661 standard
0.647389 standard
0.996037 standard
0.569573 standard
1.00001 standard
0.96896 standard
0.373185 standard
0.384962 standard
0.616387 standard
0.634287 standard
0.979178 standard
0.590735 standard
1.00001 standard
0.971864 standard
0.443455 standard
0.446039 standard
0.573516 standard
0.571766 standard
0.899945 standard
0.696432 standard
1.00002 standard
0.999914 standard
0.465295 standard
0.468226 standard
0.557066 standard
0.554758 standard
0.867982 standard
0.731315 standard
1.0001 standard
1.00009 standard
0.479666 standard
0.482641 standard
0.547444 standard
0.544867 standard
0.85426 standard
0.751176 standard
1.00005 standard
1.00005 standard
0.477432 standard
0.480527 standard
0.531457 standard
0.528689 standard
0.833751 standard
0.752201 standard
1.00004 standard
1.00004 standard
0.486573 standard
0.489655 standard
0.526643 standard
0.523678 standard
0.833866 standard
0.765324 standard
1.00011 standard
1.00011 standard
0.48262 standard
0.485709 standard
0.521959 standard
0.5191 standard
0.818545 standard
0.760496 standard
1.00003 standard
1.00003 standard
0.498211 standard
0.501281 standard
0.528637 standard
0.525581 standard
0.836939 standard
0.781426 standard
1.00043 standard
1.00043 standard
0.492208 standard
0.495419 standard
0.52761 standard
0.524609 standard
0.82883 standard
0.777166 standard
1.00049 standard
1.00049 standard
0.502705 standard
0.505869 standard
0.525974 standard
0.522858 standard
0.832474 standard
0.786201 standard
1.00069 standard
1.00069 standard
0.494838 standard
0.497931 standard
0.515739 standard
0.512699 standard
0.816894 standard
0.773785 standard
1.00123 standard
1.00123 standard
0.505107 standard
0.508087 standard
0.524275 standard
0.521185 standard
0.829825 standard
0.788187 standard
1.00036 standard
1.00036 standard
0.510944 standard
0.513853 standard
0.534197 standard
0.531404 standard
0.827772 standard
0.795622 standard
1.00003 standard
1.00003 standard
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