Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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2-(2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid

Simulation outputs:

InChI=1S/C7H9NO2S/c1-4-6(3-7(9)10)8-5(2)11-4/h3H2,1-2H3,(H,9,10) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.07637
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H9NO2S/c1-4-6(3-7(9)10)8-5(2)11-4/h3H2,1-2H3,(H,9,10)
Note 1 12,13,14?15,16,17

Sample description:

Compound Type Concentration
2-(2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid 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 18 19
12 2.28 -14.0 -14.0 0 0 0 0 0
13 0 2.28 -14.0 0 0 0 0 0
14 0 0 2.28 0 0 0 0 0
15 0 0 0 2.568 -14.0 -14.0 0 0
16 0 0 0 0 2.568 -14.0 0 0
17 0 0 0 0 0 2.568 0 0
18 0 0 0 0 0 0 3.529 -14.0
19 0 0 0 0 0 0 0 3.529

Spectra

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

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PPM Amplitude Peak Type
2.27979 0.99954 standard
2.56763 1.0 standard
3.52934 0.666818 standard
2.27981 0.999919 standard
2.56761 1.0 standard
3.52934 0.662524 standard
2.27979 0.999968 standard
2.56763 1.0 standard
3.52934 0.665406 standard
2.27979 1.0 standard
2.56763 0.999711 standard
3.52934 0.665672 standard
2.27979 1.0 standard
2.56763 0.999823 standard
3.52934 0.666055 standard
2.27979 0.999708 standard
2.56763 1.0 standard
3.52934 0.666706 standard
2.27979 1.0 standard
2.56763 0.99929 standard
3.52934 0.666305 standard
2.27979 1.0 standard
2.56763 0.999748 standard
3.52934 0.666813 standard
2.27979 0.999412 standard
2.56763 1.0 standard
3.52934 0.666763 standard
2.27979 0.9996 standard
2.56763 1.0 standard
3.52934 0.66723 standard
2.27979 1.0 standard
2.56763 0.998851 standard
3.52934 0.666772 standard
2.27979 0.998632 standard
2.56763 1.0 standard
3.52934 0.666886 standard
2.27979 1.0 standard
2.56763 0.999728 standard
3.52934 0.666887 standard
2.27979 1.0 standard
2.56763 0.999703 standard
3.52934 0.667314 standard
2.27979 1.0 standard
2.56763 0.998848 standard
3.52934 0.666949 standard
2.27979 0.999791 standard
2.56763 1.0 standard
3.52934 0.666507 standard
2.27979 1.0 standard
2.56763 0.999659 standard
3.52934 0.666668 standard
2.27979 1.0 standard
2.56763 0.999441 standard
3.52934 0.666649 standard
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