Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

Methyl 3-amino-4-methylthiophene-2-carboxylate

Simulation outputs:

InChI=1S/C7H9NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,8H2,1-2H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02934
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H9NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,8H2,1-2H3
Note 1 115,16,17?12,13,14

Sample description:

Compound Type Concentration
Methyl 3-amino-4-methylthiophene-2-carboxylate 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

12 13 14 15 16 17 18
12 2.07 -14.0 -14.0 0 0 0 0
13 0 2.07 -14.0 0 0 0 0
14 0 0 2.07 0 0 0 0
15 0 0 0 3.834 -14.0 -14.0 0
16 0 0 0 0 3.834 -14.0 0
17 0 0 0 0 0 3.834 0
18 0 0 0 0 0 0 7.245

Spectra

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

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PPM Amplitude Peak Type
0.999296 standard
1.0 standard
0.331377 standard
0.999292 standard
1.0 standard
0.331717 standard
1.0 standard
0.998681 standard
0.333007 standard
0.998603 standard
1.0 standard
0.331971 standard
0.997577 standard
1.0 standard
0.332626 standard
1.0 standard
0.999929 standard
0.332412 standard
0.999471 standard
1.0 standard
0.332275 standard
1.0 standard
0.999324 standard
0.332214 standard
1.0 standard
0.99971 standard
0.332869 standard
1.0 standard
0.999739 standard
0.331657 standard
1.0 standard
0.99949 standard
0.332822 standard
1.0 standard
0.999452 standard
0.332609 standard
1.0 standard
0.999471 standard
0.331941 standard
0.999266 standard
1.0 standard
0.332481 standard
0.999682 standard
1.0 standard
0.332612 standard
0.999384 standard
1.0 standard
0.332868 standard
0.999647 standard
1.0 standard
0.332317 standard
1.0 standard
0.999758 standard
0.333262 standard
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