Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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4-[(2-Methyl-1,3-thiazol-4-yl)methoxy]benzonitrile

Simulation outputs:

InChI=1S/C12H10N2OS/c1-9-14-11(8-16-9)7-15-12-4-2-10(6-13)3-5-12/h2-5,8H,7H2,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02801
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H10N2OS/c1-9-14-11(8-16-9)7-15-12-4-2-10(6-13)3-5-12/h2-5,8H,7H2,1H3
Note 1 20,21?22,23
Note 2 17,18,19 overlaps with DMSO

Sample description:

Compound Type Concentration
4-[(2-Methyl-1,3-thiazol-4-yl)methoxy]benzonitrile 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

17 18 19 20 21 22 23 24 25 26
17 2.687 -14.0 -14.0 0 0 0 0 0 0 0
18 0 2.687 -14.0 0 0 0 0 0 0 0
19 0 0 2.687 0 0 0 0 0 0 0
20 0 0 0 7.739 1.5 7.45 0 0 0 0
21 0 0 0 0 7.739 0 7.45 0 0 0
22 0 0 0 0 0 7.167 1.5 0 0 0
23 0 0 0 0 0 0 7.167 0 0 0
24 0 0 0 0 0 0 0 5.243 -14.0 0
25 0 0 0 0 0 0 0 0 5.243 0
26 0 0 0 0 0 0 0 0 0 7.471

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.665099 standard
0.284147 standard
0.2883 standard
0.333061 standard
0.2869 standard
0.284177 standard
1.0 standard
0.666686 standard
0.202686 standard
0.375931 standard
0.348314 standard
0.377594 standard
0.202862 standard
1.0 standard
0.666495 standard
0.22931 standard
0.344696 standard
0.339242 standard
0.345223 standard
0.229433 standard
1.0 standard
0.666095 standard
0.243057 standard
0.329633 standard
0.33632 standard
0.330026 standard
0.243117 standard
1.0 standard
0.666526 standard
0.247729 standard
0.324943 standard
0.335701 standard
0.325131 standard
0.247801 standard
1.0 standard
0.666831 standard
0.251429 standard
0.321131 standard
0.335273 standard
0.321358 standard
0.251665 standard
1.0 standard
0.666529 standard
0.268077 standard
0.303971 standard
0.33369 standard
0.304112 standard
0.268097 standard
1.0 standard
0.66667 standard
0.273798 standard
0.297732 standard
0.333494 standard
0.298538 standard
0.273846 standard
1.0 standard
0.666171 standard
0.277456 standard
0.295245 standard
0.333319 standard
0.295409 standard
0.276477 standard
1.0 standard
0.666723 standard
0.284012 standard
0.289 standard
0.333407 standard
0.289005 standard
0.284016 standard
1.0 standard
0.665997 standard
0.284301 standard
0.288456 standard
0.333241 standard
0.287055 standard
0.284331 standard
1.0 standard
0.667392 standard
0.286514 standard
0.287032 standard
0.333497 standard
0.287034 standard
0.286516 standard
1.0 standard
0.662549 standard
0.28557 standard
0.28429 standard
0.332525 standard
0.2842 standard
0.283707 standard
1.0 standard
0.666624 standard
0.286065 standard
0.285052 standard
0.333338 standard
0.286607 standard
0.286162 standard
1.0 standard
0.666089 standard
0.284717 standard
0.285129 standard
0.333227 standard
0.287386 standard
0.286954 standard
1.0 standard
0.665586 standard
0.28543 standard
0.287811 standard
0.333127 standard
0.285474 standard
0.285473 standard
1.0 standard
0.665902 standard
0.284088 standard
0.286423 standard
0.333189 standard
0.286377 standard
0.286377 standard
1.0 standard
0.665709 standard
0.286963 standard
0.283875 standard
0.333146 standard
0.283876 standard
0.286964 standard
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