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-[(4-Hydroxyphenyl)thio]phenol

Simulation outputs:

InChI=1S/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01573
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H
Note 1 16,17,18,19?20.21.22.23

Sample description:

Compound Type Concentration
4-[(4-Hydroxyphenyl)thio]phenol 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 19 20 21 22 23
16 7.31 1.5 0 0 9.032 0 0 0
17 0 7.31 0 0 0 9.032 0 0
18 0 0 7.31 1.5 0 0 9.032 0
19 0 0 0 7.31 0 0 0 9.032
20 0 0 0 0 6.87 1.5 0 0
21 0 0 0 0 0 6.87 0 0
22 0 0 0 0 0 0 6.87 1.5
23 0 0 0 0 0 0 0 6.87

Spectra

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

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PPM Amplitude Peak Type
0.955445 standard
1.00058 standard
0.999901 standard
0.954788 standard
0.376823 standard
0.999353 standard
1.0 standard
0.37634 standard
0.520123 standard
1.0 standard
0.999714 standard
0.520864 standard
0.613706 standard
1.0 standard
0.999369 standard
0.612984 standard
0.649887 standard
0.999708 standard
1.00002 standard
0.649473 standard
0.677518 standard
0.999813 standard
1.0 standard
0.677757 standard
0.820525 standard
0.999505 standard
1.00007 standard
0.81951 standard
0.874454 standard
1.00001 standard
0.999829 standard
0.875242 standard
0.904314 standard
0.996944 standard
1.00002 standard
0.903589 standard
0.923364 standard
1.00019 standard
0.995725 standard
0.92858 standard
0.955254 standard
1.00058 standard
1.00036 standard
0.955908 standard
0.966701 standard
1.00088 standard
1.00089 standard
0.964914 standard
0.985537 standard
0.995515 standard
1.00111 standard
0.987227 standard
0.992842 standard
1.00108 standard
0.995815 standard
0.986292 standard
0.996696 standard
1.00094 standard
0.996881 standard
0.996123 standard
0.994533 standard
0.994253 standard
1.00094 standard
0.9959 standard
0.990354 standard
1.00113 standard
0.994814 standard
0.996999 standard
0.991008 standard
0.991089 standard
1.00129 standard
0.993003 standard
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