Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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6-Methoxypyridine-3-carbothioamide

Simulation outputs:

InChI=1S/C7H8N2OS/c1-10-6-3-2-5(4-9-6)7(8)11/h2-4H,1H3,(H2,8,11) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03818
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H8N2OS/c1-10-6-3-2-5(4-9-6)7(8)11/h2-4H,1H3,(H2,8,11)
Note 1 None

Sample description:

Compound Type Concentration
6-Methoxypyridine-3-carbothioamide 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

12 13 14 15 16 17
12 3.985 -14.0 -14.0 0 0 0
13 0 3.985 -14.0 0 0 0
14 0 0 3.985 0 0 0
15 0 0 0 8.227 9.684 2.84
16 0 0 0 0 6.945 0
17 0 0 0 0 0 8.659

Spectra

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

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PPM Amplitude Peak Type
1.0 standard
0.16842 standard
0.16842 standard
0.0939504 standard
0.0951412 standard
0.0954879 standard
0.0943211 standard
0.185781 standard
0.185781 standard
1.0 standard
0.136762 standard
0.196594 standard
0.101883 standard
0.122864 standard
0.0655731 standard
0.096324 standard
0.211302 standard
0.159149 standard
1.0 standard
0.147386 standard
0.18823 standard
0.0987786 standard
0.113947 standard
0.0754741 standard
0.0932413 standard
0.201945 standard
0.168571 standard
1.0 standard
0.152678 standard
0.183536 standard
0.0973804 standard
0.109383 standard
0.0804601 standard
0.092824 standard
0.197607 standard
0.172914 standard
1.0 standard
0.154441 standard
0.181927 standard
0.0969154 standard
0.107822 standard
0.0821503 standard
0.0928242 standard
0.19615 standard
0.174276 standard
1.0 standard
0.155901 standard
0.180679 standard
0.0966334 standard
0.106644 standard
0.0834766 standard
0.0928445 standard
0.195127 standard
0.175491 standard
1.0 standard
0.162694 standard
0.174085 standard
0.095709 standard
0.0999228 standard
0.0898767 standard
0.0933046 standard
0.189182 standard
0.181421 standard
1.0 standard
0.166809 standard
0.170264 standard
0.0947709 standard
0.0967173 standard
0.0938622 standard
0.0934907 standard
0.186003 standard
0.184382 standard
1.0 standard
0.168416 standard
0.168333 standard
0.0941011 standard
0.09535 standard
0.0951207 standard
0.0939505 standard
0.185524 standard
0.18545 standard
1.0 standard
0.168414 standard
0.168414 standard
0.0941324 standard
0.0953069 standard
0.0950248 standard
0.0938317 standard
0.185422 standard
0.185422 standard
1.0 standard
0.168417 standard
0.168127 standard
0.0939485 standard
0.0951382 standard
0.0954544 standard
0.0940288 standard
0.185748 standard
0.185488 standard
1.0 standard
0.168414 standard
0.168437 standard
0.0940128 standard
0.0951941 standard
0.0952173 standard
0.0940158 standard
0.185153 standard
0.185174 standard
1.0 standard
0.168399 standard
0.167877 standard
0.0941259 standard
0.0953069 standard
0.0952526 standard
0.0936028 standard
0.18536 standard
0.184894 standard
1.0 standard
0.168427 standard
0.16839 standard
0.0939509 standard
0.095144 standard
0.0951399 standard
0.0939142 standard
0.185062 standard
0.185029 standard
1.0 standard
0.168408 standard
0.168295 standard
0.0939605 standard
0.0951687 standard
0.0951575 standard
0.0938477 standard
0.185053 standard
0.184953 standard
1.0 standard
0.168405 standard
0.168356 standard
0.0941457 standard
0.0953388 standard
0.0953446 standard
0.0940887 standard
0.185401 standard
0.185357 standard
1.0 standard
0.168448 standard
0.168448 standard
0.0944485 standard
0.0956075 standard
0.0950291 standard
0.0938307 standard
0.184836 standard
0.184836 standard
1.0 standard
0.16843 standard
0.16843 standard
0.0940726 standard
0.0952564 standard
0.0952564 standard
0.0940726 standard
0.185301 standard
0.185301 standard
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