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)

3-(1H-pyrrol-1-yl)thiophene-2-carboxylic acid

Simulation outputs:

InChI=1S/C9H7NO2S/c11-9(12)8-7(3-6-13-8)10-4-1-2-5-10/h1-6H,(H,11,12) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01791
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H7NO2S/c11-9(12)8-7(3-6-13-8)10-4-1-2-5-10/h1-6H,(H,11,12)
Note 1 14,15?17,18
Note 2 16?19

Sample description:

Compound Type Concentration
3-(1H-pyrrol-1-yl)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

14 15 16 17 18 19
14 6.306 7.0 0 3.792 0.611 0
15 0 6.306 0 0.611 3.792 0
16 0 0 7.105 0 0 6.713
17 0 0 0 7.036 1.5 0
18 0 0 0 0 7.036 0
19 0 0 0 0 0 7.511

Spectra

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

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PPM Amplitude Peak Type
0.699607 standard
0.997968 standard
0.699608 standard
0.700139 standard
1.0 standard
0.700279 standard
0.501407 standard
0.507665 standard
0.506704 standard
0.500066 standard
0.557754 standard
0.875953 standard
0.681848 standard
1.0 standard
0.631613 standard
0.694443 standard
0.620625 standard
0.288549 standard
0.482666 standard
0.733235 standard
0.550173 standard
0.598872 standard
1.0 standard
0.504971 standard
0.469081 standard
0.279263 standard
0.604244 standard
0.90439 standard
0.662827 standard
0.691162 standard
1.0 standard
0.967585 standard
0.578645 standard
0.547338 standard
0.369922 standard
0.632851 standard
0.942362 standard
0.687097 standard
0.708864 standard
1.0 standard
0.978446 standard
0.587061 standard
0.559437 standard
0.39465 standard
0.647363 standard
0.958963 standard
0.697133 standard
0.714338 standard
1.0 standard
0.833598 standard
0.583217 standard
0.561037 standard
0.409645 standard
0.685261 standard
0.993952 standard
0.707396 standard
0.71342 standard
1.0 standard
0.69243 standard
0.483432 standard
0.547643 standard
0.540805 standard
0.461766 standard
0.695287 standard
0.989971 standard
0.697732 standard
0.696459 standard
1.00005 standard
0.699842 standard
0.481982 standard
0.529761 standard
0.526484 standard
0.475384 standard
0.697967 standard
1.00001 standard
0.694833 standard
0.698095 standard
0.995848 standard
0.698515 standard
0.486432 standard
0.521901 standard
0.519885 standard
0.483095 standard
0.696287 standard
1.00022 standard
0.696288 standard
0.699741 standard
0.996858 standard
0.700128 standard
0.490495 standard
0.516631 standard
0.515439 standard
0.488647 standard
0.699608 standard
0.997968 standard
0.699609 standard
0.70014 standard
1.0 standard
0.70028 standard
0.501403 standard
0.507661 standard
0.5067 standard
0.500062 standard
0.701092 standard
0.983729 standard
0.701093 standard
0.693336 standard
1.0 standard
0.698557 standard
0.499336 standard
0.504765 standard
0.504263 standard
0.4986 standard
0.692586 standard
1.00053 standard
0.692587 standard
0.691003 standard
0.992393 standard
0.696919 standard
0.49623 standard
0.501296 standard
0.500896 standard
0.495642 standard
0.703275 standard
1.00054 standard
0.703275 standard
0.703109 standard
0.998404 standard
0.696026 standard
0.501272 standard
0.50609 standard
0.505777 standard
0.500803 standard
0.693701 standard
0.989539 standard
0.693701 standard
0.689356 standard
1.00004 standard
0.696534 standard
0.497821 standard
0.497713 standard
0.49727 standard
0.497269 standard
0.698897 standard
0.988426 standard
0.698897 standard
0.694308 standard
1.00003 standard
0.701705 standard
0.504262 standard
0.504169 standard
0.503764 standard
0.503763 standard
0.695803 standard
1.00091 standard
0.695803 standard
0.700922 standard
0.99292 standard
0.70167 standard
0.504939 standard
0.504859 standard
0.504492 standard
0.504491 standard
0.712118 standard
0.996313 standard
0.703411 standard
0.725839 standard
1.00069 standard
0.70429 standard
0.511535 standard
0.511498 standard
0.511273 standard
0.511273 standard
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