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)

Ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate

Simulation outputs:

InChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-7(3)10-8/h5,10H,4H2,1-3H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.00700
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-7(3)10-8/h5,10H,4H2,1-3H3
Note 1 16,17,18?19,20,21

Sample description:

Compound Type Concentration
Ethyl 3,5-dimethyl-1H-pyrrole-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

13 14 15 16 17 18 19 20 21 22 23 24
13 1.326 -14.0 -14.0 0 0 0 0 0 0 7.351 7.351 0
14 0 1.326 -14.0 0 0 0 0 0 0 7.351 7.351 0
15 0 0 1.326 0 0 0 0 0 0 7.351 7.351 0
16 0 0 0 2.219 -14.0 -14.0 0 0 0 0 0 0
17 0 0 0 0 2.219 -14.0 0 0 0 0 0 0
18 0 0 0 0 0 2.219 0 0 0 0 0 0
19 0 0 0 0 0 0 2.27 -14.0 -14.0 0 0 0
20 0 0 0 0 0 0 0 2.27 -14.0 0 0 0
21 0 0 0 0 0 0 0 0 2.27 0 0 0
22 0 0 0 0 0 0 0 0 0 4.278 -14.0 0
23 0 0 0 0 0 0 0 0 0 0 4.278 0
24 0 0 0 0 0 0 0 0 0 0 0 5.923

Spectra

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PPM Amplitude Peak Type
0.259727 standard
0.507866 standard
0.259656 standard
1.0 standard
0.998224 standard
0.0889723 standard
0.255854 standard
0.255852 standard
0.0889723 standard
0.332198 standard
0.176435 standard
0.402605 standard
0.228222 standard
1.0 standard
0.999269 standard
0.081106 standard
0.204402 standard
0.182315 standard
0.0565421 standard
0.278294 standard
0.210502 standard
0.452394 standard
0.24735 standard
1.0 standard
0.997769 standard
0.087628 standard
0.230749 standard
0.214473 standard
0.0691111 standard
0.304023 standard
0.227005 standard
0.475451 standard
0.255689 standard
1.00001 standard
0.999028 standard
0.0898967 standard
0.242254 standard
0.229621 standard
0.0753169 standard
0.315633 standard
0.232978 standard
0.482269 standard
0.257132 standard
1.0 standard
0.999676 standard
0.090618 standard
0.244855 standard
0.235247 standard
0.0775372 standard
0.318527 standard
0.237208 standard
0.486465 standard
0.257999 standard
1.00001 standard
0.997937 standard
0.090795 standard
0.246657 standard
0.238623 standard
0.078803 standard
0.32129 standard
0.255163 standard
0.50332 standard
0.258562 standard
1.0 standard
0.99981 standard
0.0880331 standard
0.251585 standard
0.254168 standard
0.0880641 standard
0.330508 standard
0.258872 standard
0.505821 standard
0.258875 standard
1.0 standard
0.998267 standard
0.0887064 standard
0.253988 standard
0.254682 standard
0.0887153 standard
0.331992 standard
0.259368 standard
0.507579 standard
0.259124 standard
1.0 standard
0.999238 standard
0.0889517 standard
0.255427 standard
0.255524 standard
0.0888629 standard
0.332428 standard
0.259385 standard
0.507289 standard
0.259414 standard
1.0 standard
0.997092 standard
0.0888891 standard
0.255317 standard
0.255537 standard
0.0889111 standard
0.332394 standard
0.259655 standard
0.507734 standard
0.259584 standard
1.0 standard
0.99821 standard
0.0889472 standard
0.255791 standard
0.255791 standard
0.0889472 standard
0.332622 standard
0.259686 standard
0.507958 standard
0.25977 standard
1.0 standard
0.998691 standard
0.0891068 standard
0.256203 standard
0.255929 standard
0.089022 standard
0.332909 standard
0.259915 standard
0.508444 standard
0.259699 standard
1.0 standard
0.997765 standard
0.0889818 standard
0.25577 standard
0.255407 standard
0.0890918 standard
0.332465 standard
0.259907 standard
0.508562 standard
0.259756 standard
0.998671 standard
1.0 standard
0.0891459 standard
0.255831 standard
0.256179 standard
0.0889953 standard
0.332696 standard
0.259206 standard
0.508748 standard
0.260213 standard
1.0 standard
0.999074 standard
0.0891659 standard
0.255857 standard
0.256092 standard
0.0892039 standard
0.333079 standard
0.260094 standard
0.508782 standard
0.260094 standard
1.0 standard
0.998857 standard
0.0889006 standard
0.256272 standard
0.256284 standard
0.0891528 standard
0.332474 standard
0.259718 standard
0.508266 standard
0.260241 standard
1.0 standard
0.999725 standard
0.08898 standard
0.255845 standard
0.256403 standard
0.0892108 standard
0.333307 standard
0.259587 standard
0.509177 standard
0.260308 standard
0.999715 standard
1.0 standard
0.0892209 standard
0.25612 standard
0.256499 standard
0.0892259 standard
0.333416 standard
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