Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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4-(1,2,3-Thiadiazol-4-yl)benzylamine hydrochloride

Simulation outputs:

InChI=1S/C9H9N3S.ClH/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9;/h1-4,6H,5,10H2;1H Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01550
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H9N3S.ClH/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9;/h1-4,6H,5,10H2;1H
Note 1 14,15?16,17

Sample description:

Compound Type Concentration
4-(1,2,3-Thiadiazol-4-yl)benzylamine hydrochloride Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
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Spin System Matrix

14 15 16 17 18 19 20
14 7.64 1.5 8.779 0 0 0 0
15 0 7.64 0 8.779 0 0 0
16 0 0 8.109 1.5 0 0 0
17 0 0 0 8.109 0 0 0
18 0 0 0 0 4.274 -14.0 0
19 0 0 0 0 0 4.274 0
20 0 0 0 0 0 0 8.441

Spectra

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

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PPM Amplitude Peak Type
1.0 standard
0.44625 standard
0.464774 standard
0.464842 standard
0.444339 standard
0.500124 standard
1.0 standard
0.278445 standard
0.652109 standard
0.654606 standard
0.294132 standard
0.517234 standard
1.0 standard
0.33017 standard
0.583387 standard
0.584756 standard
0.334562 standard
0.506763 standard
1.0 standard
0.359842 standard
0.551841 standard
0.552996 standard
0.361869 standard
0.503688 standard
1.0 standard
0.369931 standard
0.541545 standard
0.542252 standard
0.371444 standard
0.502888 standard
1.0 standard
0.378398 standard
0.533074 standard
0.533671 standard
0.379284 standard
0.502319 standard
1.0 standard
0.414895 standard
0.494953 standard
0.495124 standard
0.415135 standard
0.500573 standard
1.0 standard
0.428589 standard
0.482275 standard
0.482355 standard
0.428689 standard
0.500252 standard
1.0 standard
0.434481 standard
0.476376 standard
0.476422 standard
0.434536 standard
0.500142 standard
1.0 standard
0.444736 standard
0.466956 standard
0.466986 standard
0.444771 standard
0.500178 standard
1.0 standard
0.446251 standard
0.464776 standard
0.464843 standard
0.44434 standard
0.500124 standard
1.0 standard
0.452691 standard
0.457986 standard
0.458001 standard
0.452709 standard
0.500069 standard
1.0 standard
0.454525 standard
0.457682 standard
0.457695 standard
0.45454 standard
0.50006 standard
1.0 standard
0.452295 standard
0.456916 standard
0.456928 standard
0.452308 standard
0.500053 standard
1.0 standard
0.45297 standard
0.45703 standard
0.45704 standard
0.452981 standard
0.500041 standard
1.0 standard
0.456382 standard
0.456101 standard
0.453834 standard
0.453056 standard
0.500037 standard
1.0 standard
0.456784 standard
0.454053 standard
0.457401 standard
0.456711 standard
0.500033 standard
1.0 standard
0.453151 standard
0.453676 standard
0.453701 standard
0.454569 standard
0.50002 standard
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