Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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2-(Methylthio)-4,5-dihydro-1H-imidazole hydrobromide

Simulation outputs:

InChI=1S/C4H8N2S.BrH/c1-7-4-5-2-3-6-4;/h2-3H2,1H3,(H,5,6);1H Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03701
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H8N2S.BrH/c1-7-4-5-2-3-6-4;/h2-3H2,1H3,(H,5,6);1H
Note 1 no coupling for 13,14,11,12 (identical?)
Note 2 HSQC
Note 3 figure

Sample description:

Compound Type Concentration
2-(Methylthio)-4,5-dihydro-1H-imidazole hydrobromide 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 11 12 13 14
8 3.926 -14.0 -14.0 0 0 0 0
9 0 3.926 -14.0 0 0 0 0
10 0 0 3.926 0 0 0 0
11 0 0 0 2.61 -14.0 5.6 5.6
12 0 0 0 0 2.61 5.6 5.6
13 0 0 0 0 0 2.61 -14.0
14 0 0 0 0 0 0 2.61

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
0.749913 standard
1.0 standard
0.750186 standard
1.0 standard
0.749552 standard
1.0 standard
0.749727 standard
1.0 standard
0.749386 standard
1.0 standard
0.749363 standard
1.0 standard
0.749772 standard
1.0 standard
0.749979 standard
1.0 standard
0.749623 standard
1.0 standard
0.750627 standard
1.0 standard
0.750039 standard
1.0 standard
0.749366 standard
1.0 standard
0.749775 standard
1.0 standard
0.749071 standard
1.0 standard
0.750031 standard
1.0 standard
0.749812 standard
1.0 standard
0.749428 standard
1.0 standard
0.749705 standard
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