Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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6-Methyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-4-one

Simulation outputs:

InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01487
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
Note 1 None

Sample description:

Compound Type Concentration
6-Methyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-4-one 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

10 11 12 13
10 2.205 -14.0 -14.0 1.448
11 0 2.205 -14.0 1.448
12 0 0 2.205 1.448
13 0 0 0 5.901

Spectra

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

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PPM Amplitude Peak Type
0.999973 standard
1.0001 standard
0.269809 standard
0.270127 standard
0.999999 standard
1.0 standard
0.274081 standard
0.274185 standard
0.999993 standard
1.0 standard
0.273994 standard
0.274193 standard
0.997482 standard
1.0 standard
0.271645 standard
0.273432 standard
0.998792 standard
1.00001 standard
0.27341 standard
0.274084 standard
1.0 standard
1.0 standard
0.274174 standard
0.274174 standard
0.999949 standard
1.00002 standard
0.272453 standard
0.273519 standard
0.999877 standard
1.00004 standard
0.273399 standard
0.273898 standard
1.00012 standard
1.00012 standard
0.270902 standard
0.271359 standard
1.00013 standard
1.00013 standard
0.273983 standard
0.2742 standard
1.0001 standard
1.0001 standard
0.27012 standard
0.270224 standard
0.999995 standard
1.0 standard
0.271422 standard
0.273038 standard
1.00025 standard
1.00025 standard
0.279062 standard
0.279106 standard
1.00004 standard
1.00008 standard
0.268765 standard
0.268888 standard
1.00079 standard
1.00079 standard
0.267962 standard
0.268264 standard
1.00069 standard
1.00069 standard
0.271075 standard
0.269644 standard
0.99879 standard
1.0 standard
0.272054 standard
0.273821 standard
1.00016 standard
1.00016 standard
0.272763 standard
0.273953 standard
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