Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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2-(4-Methoxyphenoxy)ethanethioamide

Simulation outputs:

InChI=1S/C9H11NO2S/c1-11-7-2-4-8(5-3-7)12-6-9(10)13/h2-5H,6H2,1H3,(H2,10,13) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.14741
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H11NO2S/c1-11-7-2-4-8(5-3-7)12-6-9(10)13/h2-5H,6H2,1H3,(H2,10,13)
Note 1 21,22 missing (saturated?)

Sample description:

Compound Type Concentration
2-(4-Methoxyphenoxy)ethanethioamide 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

14 15 16 17 18 19 20 21 22
14 3.801 -14.0 -14.0 0 0 0 0 0 0
15 0 3.801 -14.0 0 0 0 0 0 0
16 0 0 3.801 0 0 0 0 0 0
17 0 0 0 6.985 1.5 7.0 0.5 0 0
18 0 0 0 0 6.985 0.5 7.0 0 0
19 0 0 0 0 0 6.985 1.5 0 0
20 0 0 0 0 0 0 6.985 0 0
21 0 0 0 0 0 0 0 4.945 14.21
22 0 0 0 0 0 0 0 0 4.955

Spectra

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

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PPM Amplitude Peak Type
0.750013 standard
0.0126821 standard
0.338125 standard
0.338154 standard
0.0126341 standard
1.0 standard
0.750387 standard
0.500329 standard
1.0 standard
0.750185 standard
0.499857 standard
1.0 standard
0.750104 standard
0.499583 standard
1.0 standard
0.750232 standard
0.499314 standard
1.0 standard
0.749851 standard
0.499036 standard
1.0 standard
0.749952 standard
0.494214 standard
1.0 standard
0.750039 standard
0.478798 standard
1.0 standard
0.75019 standard
0.444938 standard
1.0 standard
0.749785 standard
0.00916564 standard
0.396486 standard
0.00927131 standard
1.0 standard
0.749999 standard
0.012815 standard
0.338117 standard
0.338082 standard
0.012818 standard
1.0 standard
0.749984 standard
0.0159634 standard
0.294166 standard
0.294147 standard
0.0159714 standard
1.0 standard
0.750044 standard
0.0176512 standard
0.279755 standard
0.279755 standard
0.0176642 standard
1.0 standard
0.750037 standard
0.019317 standard
0.270524 standard
0.270561 standard
0.019282 standard
1.0 standard
0.749963 standard
0.0227808 standard
0.254546 standard
0.254546 standard
0.0227808 standard
1.0 standard
0.750045 standard
0.0244347 standard
0.247811 standard
0.247868 standard
0.0245477 standard
1.0 standard
0.749801 standard
0.0260886 standard
0.243107 standard
0.243106 standard
0.0261716 standard
1.0 standard
0.749984 standard
0.0364833 standard
0.222501 standard
0.222503 standard
0.0365093 standard
1.0 standard
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