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-Chlorothieno[2,3-d]pyrimidine

Simulation outputs:

InChI=1S/C6H3ClN2S/c7-5-4-1-2-10-6(4)9-3-8-5/h1-3H Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03216
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H3ClN2S/c7-5-4-1-2-10-6(4)9-3-8-5/h1-3H
Note 1 11?12

Sample description:

Compound Type Concentration
4-Chlorothieno[2,3-d]pyrimidine 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

11 12 13
11 7.613 6.263 0
12 0 7.919 0
13 0 0 8.837

Spectra

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

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PPM Amplitude Peak Type
0.495673 standard
0.528913 standard
0.529135 standard
0.495911 standard
1.0 standard
0.294918 standard
0.748182 standard
0.748375 standard
0.295484 standard
1.0 standard
0.357316 standard
0.674308 standard
0.674424 standard
0.357557 standard
1.0 standard
0.392952 standard
0.635435 standard
0.63552 standard
0.393099 standard
1.0 standard
0.405469 standard
0.622203 standard
0.622227 standard
0.405508 standard
1.0 standard
0.415577 standard
0.611456 standard
0.611529 standard
0.415688 standard
1.0 standard
0.463041 standard
0.562317 standard
0.562398 standard
0.46314 standard
1.0 standard
0.479436 standard
0.545781 standard
0.545787 standard
0.479442 standard
1.0 standard
0.487575 standard
0.537387 standard
0.537538 standard
0.487741 standard
1.0 standard
0.492405 standard
0.532281 standard
0.532467 standard
0.492607 standard
1.0 standard
0.495673 standard
0.528914 standard
0.529136 standard
0.495911 standard
1.0 standard
0.498273 standard
0.526756 standard
0.526757 standard
0.498274 standard
1.0 standard
0.499219 standard
0.525804 standard
0.525805 standard
0.49922 standard
1.0 standard
0.499968 standard
0.524897 standard
0.524897 standard
0.499969 standard
1.0 standard
0.501428 standard
0.523584 standard
0.523585 standard
0.501428 standard
1.0 standard
0.501757 standard
0.522758 standard
0.523115 standard
0.502129 standard
1.0 standard
0.502533 standard
0.522474 standard
0.522475 standard
0.502533 standard
1.0 standard
0.512232 standard
0.512233 standard
0.512233 standard
0.512233 standard
1.0 standard
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