Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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4-Acetyl-3-methyl-5-(methylthio)thiophene-2-carboxylic acid

Simulation outputs:

InChI=1S/C9H10O3S2/c1-4-6(5(2)10)9(13-3)14-7(4)8(11)12/h1-3H3,(H,11,12) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02802
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H10O3S2/c1-4-6(5(2)10)9(13-3)14-7(4)8(11)12/h1-3H3,(H,11,12)
Note 1 15,16,17?18,19,20?21,22,23
Note 2 aromatic contaminants
Note 3 Looks like methyl from 11_A05!

Sample description:

Compound Type Concentration
4-Acetyl-3-methyl-5-(methylthio)thiophene-2-carboxylic acid 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

15 16 17 18 19 20 21 22 23
15 2.587 -14.0 -14.0 0 0 0 0 0 0
16 0 2.587 -14.0 0 0 0 0 0 0
17 0 0 2.587 0 0 0 0 0 0
18 0 0 0 2.602 -14.0 -14.0 0 0 0
19 0 0 0 0 2.602 -14.0 0 0 0
20 0 0 0 0 0 2.602 0 0 0
21 0 0 0 0 0 0 2.647 -14.0 -14.0
22 0 0 0 0 0 0 0 2.647 -14.0
23 0 0 0 0 0 0 0 0 2.647

Spectra

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PPM Amplitude Peak Type
0.999647 standard
1.0 standard
0.989613 standard
1.0 standard
0.698021 standard
1.0 standard
0.68216 standard
1.0 standard
0.728877 standard
0.989491 standard
1.0 standard
0.756162 standard
0.989212 standard
1.00001 standard
0.781068 standard
0.99509 standard
1.00007 standard
0.915864 standard
0.99847 standard
1.00009 standard
0.959072 standard
0.99968 standard
1.00002 standard
0.976537 standard
0.999472 standard
1.0 standard
0.984186 standard
0.997976 standard
1.0 standard
0.986972 standard
1.0 standard
0.999617 standard
0.991659 standard
0.999097 standard
1.0 standard
0.992817 standard
1.0 standard
0.999739 standard
0.993024 standard
1.0 standard
0.999693 standard
0.994468 standard
1.0 standard
0.999752 standard
0.99589 standard
0.999567 standard
1.0 standard
0.994711 standard
1.0 standard
0.999481 standard
0.997285 standard
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