Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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Tert-butyl 2-chloro-1,3-thiazole-5-carboxylate

Simulation outputs:

InChI=1S/C8H10ClNO2S/c1-8(2,3)12-6(11)5-4-10-7(9)13-5/h4H,1-3H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.05725
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H10ClNO2S/c1-8(2,3)12-6(11)5-4-10-7(9)13-5/h4H,1-3H3
Note 1 None

Sample description:

Compound Type Concentration
Tert-butyl 2-chloro-1,3-thiazole-5-carboxylate 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

14 15 16 17 18 19 20 21 22 23
14 1.56 -14.0 -14.0 0 0 0 0 0 0 0
15 0 1.56 -14.0 0 0 0 0 0 0 0
16 0 0 1.56 0 0 0 0 0 0 0
17 0 0 0 1.56 -14.0 -14.0 0 0 0 0
18 0 0 0 0 1.56 -14.0 0 0 0 0
19 0 0 0 0 0 1.56 0 0 0 0
20 0 0 0 0 0 0 1.56 -14.0 -14.0 0
21 0 0 0 0 0 0 0 1.56 -14.0 0
22 0 0 0 0 0 0 0 0 1.56 0
23 0 0 0 0 0 0 0 0 0 8.161

Spectra

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

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PPM Amplitude Peak Type
1.5597 1.0 standard
8.16124 0.111111 standard
1.5597 1.0 standard
8.16124 0.111111 standard
1.5597 1.0 standard
8.16124 0.111111 standard
1.5597 1.0 standard
8.16124 0.111111 standard
1.5597 1.0 standard
8.16124 0.111111 standard
1.5597 1.0 standard
8.16124 0.111111 standard
1.5597 1.0 standard
8.16124 0.111111 standard
1.5597 1.0 standard
8.16124 0.111111 standard
1.5597 1.0 standard
8.16124 0.111111 standard
1.5597 1.0 standard
8.16124 0.111111 standard
1.5597 1.0 standard
8.16124 0.111111 standard
1.5597 1.0 standard
8.16124 0.111111 standard
1.5597 1.0 standard
8.16124 0.111111 standard
1.5597 1.0 standard
8.16124 0.111111 standard
1.5597 1.0 standard
8.16124 0.111111 standard
1.5597 1.0 standard
8.16124 0.111111 standard
1.5597 1.0 standard
8.16124 0.111111 standard
1.5597 1.0 standard
8.16124 0.111111 standard
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