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)

2-Methyl-5-(2-thienyl)-3-furoic acid

Simulation outputs:

InChI=1S/C10H8O3S/c1-6-7(10(11)12)5-8(13-6)9-3-2-4-14-9/h2-5H,1H3,(H,11,12) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01790
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H8O3S/c1-6-7(10(11)12)5-8(13-6)9-3-2-4-14-9/h2-5H,1H3,(H,11,12)
Note 1 19?20

Sample description:

Compound Type Concentration
2-Methyl-5-(2-thienyl)-3-furoic 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

15 16 17 18 19 20 21
15 2.525 -14.0 -14.0 0 0 0 0
16 0 2.525 -14.0 0 0 0 0
17 0 0 2.525 0 0 0 0
18 0 0 0 7.117 3.558 5.405 0
19 0 0 0 0 7.346 0 0
20 0 0 0 0 0 7.39 0
21 0 0 0 0 0 0 6.733

Spectra

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

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PPM Amplitude Peak Type
1.0 standard
0.333414 standard
0.0905864 standard
0.110927 standard
0.112506 standard
0.0960505 standard
0.181005 standard
0.177805 standard
0.176406 standard
0.168992 standard
1.0 standard
0.335795 standard
0.0505461 standard
0.0819781 standard
0.098977 standard
0.19938 standard
0.370701 standard
0.111891 standard
1.0 standard
0.334504 standard
0.057939 standard
0.095494 standard
0.10689 standard
0.156545 standard
0.271116 standard
0.304495 standard
0.132739 standard
1.0 standard
0.333937 standard
0.0643952 standard
0.101649 standard
0.110212 standard
0.13696 standard
0.236095 standard
0.333561 standard
0.142395 standard
1.0 standard
0.333811 standard
0.0668991 standard
0.103463 standard
0.1112 standard
0.131457 standard
0.226476 standard
0.355872 standard
0.145468 standard
1.0 standard
0.33372 standard
0.0689912 standard
0.104785 standard
0.111808 standard
0.127135 standard
0.219453 standard
0.35597 standard
0.147897 standard
1.0 standard
0.333434 standard
0.079936 standard
0.109121 standard
0.112925 standard
0.109099 standard
0.194886 standard
0.177066 standard
0.198243 standard
0.158839 standard
1.0 standard
0.333376 standard
0.084038 standard
0.110169 standard
0.112724 standard
0.103612 standard
0.188716 standard
0.174135 standard
0.186019 standard
0.1631 standard
1.0 standard
0.333347 standard
0.0868056 standard
0.110748 standard
0.112697 standard
0.100545 standard
0.185492 standard
0.174946 standard
0.181419 standard
0.165472 standard
1.0 standard
0.333385 standard
0.0888776 standard
0.110854 standard
0.113018 standard
0.098138 standard
0.182777 standard
0.176731 standard
0.178972 standard
0.166957 standard
1.0 standard
0.333414 standard
0.0905864 standard
0.110928 standard
0.112507 standard
0.0960505 standard
0.181005 standard
0.177805 standard
0.176406 standard
0.168993 standard
1.0 standard
0.333086 standard
0.0916027 standard
0.110277 standard
0.111637 standard
0.0953987 standard
0.179511 standard
0.178151 standard
0.174785 standard
0.170014 standard
1.0 standard
0.333372 standard
0.0922391 standard
0.111267 standard
0.111941 standard
0.0946165 standard
0.179957 standard
0.178422 standard
0.174129 standard
0.170729 standard
1.0 standard
0.333342 standard
0.0927325 standard
0.111479 standard
0.112792 standard
0.0941446 standard
0.179634 standard
0.179667 standard
0.1742 standard
0.171115 standard
1.0 standard
0.333348 standard
0.0928454 standard
0.112552 standard
0.113247 standard
0.0937853 standard
0.179055 standard
0.179092 standard
0.173244 standard
0.171418 standard
1.0 standard
0.333347 standard
0.0927001 standard
0.110627 standard
0.11131 standard
0.093591 standard
0.178971 standard
0.179003 standard
0.173317 standard
0.171594 standard
1.0 standard
0.333337 standard
0.0933066 standard
0.112896 standard
0.112896 standard
0.0933066 standard
0.179012 standard
0.17904 standard
0.172287 standard
0.172245 standard
1.0 standard
0.333336 standard
0.0936786 standard
0.1127 standard
0.112458 standard
0.0931228 standard
0.178698 standard
0.17871 standard
0.172543 standard
0.172525 standard
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