Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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3-Amino-5-(tert-butyl)thiophene-2-carboxamide

Simulation outputs:

InChI=1S/C9H14N2OS/c1-9(2,3)6-4-5(10)7(13-6)8(11)12/h4H,10H2,1-3H3,(H2,11,12) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.00570
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H14N2OS/c1-9(2,3)6-4-5(10)7(13-6)8(11)12/h4H,10H2,1-3H3,(H2,11,12)
Note 1 None

Sample description:

Compound Type Concentration
3-Amino-5-(tert-butyl)thiophene-2-carboxamide 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 23
14 1.329 -14.0 -14.0 0 0 0 0 0 0 0
15 0 1.329 -14.0 0 0 0 0 0 0 0
16 0 0 1.329 0 0 0 0 0 0 0
17 0 0 0 1.329 -14.0 -14.0 0 0 0 0
18 0 0 0 0 1.329 -14.0 0 0 0 0
19 0 0 0 0 0 1.329 0 0 0 0
20 0 0 0 0 0 0 1.329 -14.0 -14.0 0
21 0 0 0 0 0 0 0 1.329 -14.0 0
22 0 0 0 0 0 0 0 0 1.329 0
23 0 0 0 0 0 0 0 0 0 6.573

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.098396 standard
1.0 standard
0.098439 standard
1.0 standard
0.094863 standard
1.0 standard
0.096467 standard
1.0 standard
0.09736 standard
1.0 standard
0.099496 standard
1.0 standard
0.094221 standard
1.0 standard
0.099736 standard
1.0 standard
0.093023 standard
1.0 standard
0.099826 standard
1.0 standard
0.098147 standard
1.0 standard
0.098712 standard
1.0 standard
0.095427 standard
1.0 standard
0.094211 standard
1.0 standard
0.098344 standard
1.0 standard
0.094935 standard
1.0 standard
0.09846 standard
1.0 standard
0.094683 standard
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