Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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5-Methyl-1,3,4-thiadiazol-2-amine

Simulation outputs:

InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.00783
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6)
Note 1 None

Sample description:

Compound Type Concentration
5-Methyl-1,3,4-thiadiazol-2-amine 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

8 9 10
8 2.524 -14.0 -14.0
9 0 2.524 -14.0
10 0 0 2.524

Spectra

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

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PPM Amplitude Peak Type
2.52428 1.0 standard
2.52428 1.0 standard
2.52428 1.0 standard
2.52428 1.0 standard
2.52428 1.0 standard
2.52428 1.0 standard
2.52428 1.0 standard
2.52428 1.0 standard
2.52428 1.0 standard
2.52428 1.0 standard
2.52428 1.0 standard
2.52428 1.0 standard
2.52428 1.0 standard
2.52428 1.0 standard
2.52428 1.0 standard
2.52428 1.0 standard
2.52428 1.0 standard
2.52428 1.0 standard
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