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)

(4-Pyrid-4-ylphenyl)methanol

Simulation outputs:

InChI=1S/C12H11NO/c14-9-10-1-3-11(4-2-10)12-5-7-13-8-6-12/h1-8,14H,9H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.16561
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H11NO/c14-9-10-1-3-11(4-2-10)12-5-7-13-8-6-12/h1-8,14H,9H2
Note 1 23,24 missing (saturated?)

Sample description:

Compound Type Concentration
(4-Pyrid-4-ylphenyl)methanol 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

15 16 17 18 19 20 21 22 23 24
15 7.554 1.5 8.551 0 0 0 0 0 0 0
16 0 7.554 0 8.551 0 0 0 0 0 0
17 0 0 7.827 1.5 0 0 0 0 0 0
18 0 0 0 7.827 0 0 0 0 0 0
19 0 0 0 0 7.767 1.5 5.653 1.708 0 0
20 0 0 0 0 0 7.767 1.708 5.653 0 0
21 0 0 0 0 0 0 8.583 1.5 0 0
22 0 0 0 0 0 0 0 8.583 0 0
23 0 0 0 0 0 0 0 0 4.321 11.11
24 0 0 0 0 0 0 0 0 0 4.321

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.403742 standard
0.447055 standard
0.330949 standard
0.27057 standard
0.272571 standard
0.33318 standard
0.447993 standard
0.403842 standard
0.332122 standard
0.271608 standard
0.269792 standard
0.33023 standard
1.0 standard
0.177804 standard
0.812826 standard
0.922816 standard
0.477617 standard
0.196475 standard
0.40207 standard
0.254546 standard
0.263794 standard
1.0 standard
0.238951 standard
0.642551 standard
0.352943 standard
0.846662 standard
0.473653 standard
0.253976 standard
0.377657 standard
0.259239 standard
0.285101 standard
1.0 standard
0.277082 standard
0.585609 standard
0.332234 standard
0.838513 standard
0.288788 standard
0.365407 standard
0.284513 standard
0.261258 standard
0.296084 standard
1.0 standard
0.291765 standard
0.565569 standard
0.327747 standard
0.324407 standard
0.840167 standard
0.302132 standard
0.361225 standard
0.282188 standard
0.261853 standard
0.299253 standard
1.0 standard
0.303868 standard
0.550155 standard
0.326533 standard
0.305607 standard
0.824446 standard
0.313051 standard
0.357102 standard
0.280014 standard
0.262394 standard
0.303651 standard
1.0 standard
0.362588 standard
0.488508 standard
0.324337 standard
0.277232 standard
0.290239 standard
0.374348 standard
0.510759 standard
0.366291 standard
0.342325 standard
0.272022 standard
0.269658 standard
0.318511 standard
1.0 standard
0.382378 standard
0.468213 standard
0.325508 standard
0.272438 standard
0.27668 standard
0.345835 standard
0.473756 standard
0.384729 standard
0.339023 standard
0.27248 standard
0.268679 standard
0.32263 standard
1.0 standard
0.393533 standard
0.457962 standard
0.330292 standard
0.273645 standard
0.272366 standard
0.334992 standard
0.46098 standard
0.394253 standard
0.33212 standard
0.269925 standard
0.271886 standard
0.328738 standard
1.0 standard
0.399741 standard
0.451255 standard
0.331001 standard
0.273127 standard
0.271839 standard
0.332299 standard
0.453154 standard
0.400148 standard
0.330667 standard
0.270398 standard
0.272004 standard
0.329984 standard
1.0 standard
0.403743 standard
0.447056 standard
0.330951 standard
0.270573 standard
0.272574 standard
0.333182 standard
0.447995 standard
0.403842 standard
0.332124 standard
0.271611 standard
0.269795 standard
0.330232 standard
1.0 standard
0.406783 standard
0.443919 standard
0.331038 standard
0.272225 standard
0.272335 standard
0.331245 standard
0.444576 standard
0.406671 standard
0.331172 standard
0.269999 standard
0.270343 standard
0.329965 standard
1.0 standard
0.407743 standard
0.441715 standard
0.331123 standard
0.272001 standard
0.272089 standard
0.33129 standard
0.44295 standard
0.407529 standard
0.330042 standard
0.26769 standard
0.271991 standard
0.330794 standard
1.0 standard
0.413658 standard
0.435611 standard
0.329551 standard
0.271035 standard
0.270857 standard
0.332163 standard
0.43823 standard
0.416722 standard
0.330301 standard
0.27118 standard
0.270915 standard
0.329251 standard
1.0 standard
0.415894 standard
0.434674 standard
0.328344 standard
0.267541 standard
0.272187 standard
0.332009 standard
0.435869 standard
0.415454 standard
0.33057 standard
0.266547 standard
0.271466 standard
0.331464 standard
1.0 standard
0.416491 standard
0.432722 standard
0.330743 standard
0.274048 standard
0.268939 standard
0.331198 standard
0.435312 standard
0.414468 standard
0.328758 standard
0.271744 standard
0.269586 standard
0.328073 standard
1.0 standard
0.414923 standard
0.43583 standard
0.328557 standard
0.269565 standard
0.266998 standard
0.330937 standard
0.432728 standard
0.418452 standard
0.327685 standard
0.267165 standard
0.267165 standard
0.327685 standard
1.0 standard
0.422392 standard
0.426554 standard
0.332277 standard
0.270408 standard
0.269938 standard
0.330478 standard
0.430134 standard
0.421631 standard
0.332129 standard
0.270268 standard
0.270268 standard
0.332129 standard
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