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-(Tert-butyl)-1,3,5-triazinane-2-thione

Simulation outputs:

InChI=1S/C7H15N3S/c1-7(2,3)10-4-8-6(11)9-5-10/h4-5H2,1-3H3,(H2,8,9,11) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01175
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H15N3S/c1-7(2,3)10-4-8-6(11)9-5-10/h4-5H2,1-3H3,(H2,8,9,11)
Note 1 None

Sample description:

Compound Type Concentration
5-(Tert-butyl)-1,3,5-triazinane-2-thione 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 20 21 22 23 24
12 1.205 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0
13 0 1.205 -14.0 0 0 0 0 0 0 0 0 0 0
14 0 0 1.205 0 0 0 0 0 0 0 0 0 0
15 0 0 0 1.205 -14.0 -14.0 0 0 0 0 0 0 0
16 0 0 0 0 1.205 -14.0 0 0 0 0 0 0 0
17 0 0 0 0 0 1.205 0 0 0 0 0 0 0
18 0 0 0 0 0 0 1.205 -14.0 -14.0 0 0 0 0
19 0 0 0 0 0 0 0 1.205 -14.0 0 0 0 0
20 0 0 0 0 0 0 0 0 1.205 0 0 0 0
21 0 0 0 0 0 0 0 0 0 4.338 -14.0 0 0
22 0 0 0 0 0 0 0 0 0 0 4.338 0 0
23 0 0 0 0 0 0 0 0 0 0 0 4.338 -14.0
24 0 0 0 0 0 0 0 0 0 0 0 0 4.338

Spectra

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PPM Amplitude Peak Type
1.20461 1.0 standard
4.33781 0.444445 standard
1.20461 1.0 standard
4.33781 0.444477 standard
1.20461 1.0 standard
4.33781 0.444459 standard
1.20461 1.0 standard
4.33781 0.444453 standard
1.20461 1.0 standard
4.33781 0.444451 standard
1.20461 1.0 standard
4.33781 0.44445 standard
1.20461 1.0 standard
4.33781 0.444446 standard
1.20461 1.0 standard
4.33781 0.444445 standard
1.20461 1.0 standard
4.33781 0.444445 standard
1.20461 1.0 standard
4.33781 0.444445 standard
1.20461 1.0 standard
4.33781 0.444445 standard
1.20461 1.0 standard
4.33781 0.444445 standard
1.20461 1.0 standard
4.33781 0.444445 standard
1.20461 1.0 standard
4.33781 0.444445 standard
1.20461 1.0 standard
4.33781 0.444445 standard
1.20461 1.0 standard
4.33781 0.444445 standard
1.20461 1.0 standard
4.33781 0.444444 standard
1.20461 1.0 standard
4.33781 0.444444 standard
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