2-Methyl-5-(2-thienyl)-3-furoic acid
Simulation outputs:
|
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 |
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 |
|---|---|---|
| 2.52468 | 1.0 | standard |
| 6.73276 | 0.333414 | standard |
| 7.10922 | 0.0905864 | standard |
| 7.11529 | 0.110927 | standard |
| 7.11804 | 0.112506 | standard |
| 7.12411 | 0.0960505 | standard |
| 7.34269 | 0.181005 | standard |
| 7.34858 | 0.177805 | standard |
| 7.38591 | 0.176406 | standard |
| 7.39487 | 0.168992 | standard |
| 2.52468 | 1.0 | standard |
| 6.73277 | 0.335795 | standard |
| 6.98673 | 0.0505461 | standard |
| 7.07381 | 0.0819781 | standard |
| 7.1175 | 0.098977 | standard |
| 7.20071 | 0.19938 | standard |
| 7.32793 | 0.370701 | standard |
| 7.47309 | 0.111891 | standard |
| 2.52468 | 1.0 | standard |
| 6.73276 | 0.334504 | standard |
| 7.03328 | 0.057939 | standard |
| 7.09269 | 0.095494 | standard |
| 7.12041 | 0.10689 | standard |
| 7.17881 | 0.156545 | standard |
| 7.32222 | 0.271116 | standard |
| 7.35372 | 0.304495 | standard |
| 7.44203 | 0.132739 | standard |
| 2.52468 | 1.0 | standard |
| 6.73276 | 0.333937 | standard |
| 7.05563 | 0.0643952 | standard |
| 7.10049 | 0.101649 | standard |
| 7.12122 | 0.110212 | standard |
| 7.16571 | 0.13696 | standard |
| 7.32644 | 0.236095 | standard |
| 7.36351 | 0.333561 | standard |
| 7.42782 | 0.142395 | standard |
| 2.52468 | 1.0 | standard |
| 6.73276 | 0.333811 | standard |
| 7.0629 | 0.0668991 | standard |
| 7.10286 | 0.103463 | standard |
| 7.12128 | 0.1112 | standard |
| 7.16096 | 0.131457 | standard |
| 7.32816 | 0.226476 | standard |
| 7.36481 | 0.355872 | standard |
| 7.42326 | 0.145468 | standard |
| 2.52468 | 1.0 | standard |
| 6.73276 | 0.33372 | standard |
| 7.06859 | 0.0689912 | standard |
| 7.1047 | 0.104785 | standard |
| 7.12122 | 0.111808 | standard |
| 7.1571 | 0.127135 | standard |
| 7.32964 | 0.219453 | standard |
| 7.36537 | 0.35597 | standard |
| 7.41972 | 0.147897 | standard |
| 2.52468 | 1.0 | standard |
| 6.73276 | 0.333434 | standard |
| 7.09356 | 0.079936 | standard |
| 7.11169 | 0.109121 | standard |
| 7.11995 | 0.112925 | standard |
| 7.13802 | 0.109099 | standard |
| 7.33715 | 0.194886 | standard |
| 7.35476 | 0.177066 | standard |
| 7.3775 | 0.198243 | standard |
| 7.40446 | 0.158839 | standard |
| 2.52468 | 1.0 | standard |
| 6.73276 | 0.333376 | standard |
| 7.10144 | 0.084038 | standard |
| 7.11359 | 0.110169 | standard |
| 7.11909 | 0.112724 | standard |
| 7.13111 | 0.103612 | standard |
| 7.33989 | 0.188716 | standard |
| 7.35162 | 0.174135 | standard |
| 7.3816 | 0.186019 | standard |
| 7.39957 | 0.1631 | standard |
| 2.52468 | 1.0 | standard |
| 6.73276 | 0.333347 | standard |
| 7.10538 | 0.0868056 | standard |
| 7.1145 | 0.110748 | standard |
| 7.11856 | 0.112697 | standard |
| 7.12766 | 0.100545 | standard |
| 7.34131 | 0.185492 | standard |
| 7.35009 | 0.174946 | standard |
| 7.38373 | 0.181419 | standard |
| 7.39719 | 0.165472 | standard |
| 2.52468 | 1.0 | standard |
| 6.73276 | 0.333385 | standard |
| 7.10774 | 0.0888776 | standard |
| 7.11494 | 0.110854 | standard |
| 7.11821 | 0.113018 | standard |
| 7.12549 | 0.098138 | standard |
| 7.34215 | 0.182777 | standard |
| 7.34916 | 0.176731 | standard |
| 7.38502 | 0.178972 | standard |
| 7.39581 | 0.166957 | standard |
| 2.52468 | 1.0 | standard |
| 6.73276 | 0.333414 | standard |
| 7.10922 | 0.0905864 | standard |
| 7.11529 | 0.110928 | standard |
| 7.11804 | 0.112507 | standard |
| 7.12411 | 0.0960505 | standard |
| 7.34269 | 0.181005 | standard |
| 7.34858 | 0.177805 | standard |
| 7.38591 | 0.176406 | standard |
| 7.39487 | 0.168993 | standard |
| 2.52468 | 1.0 | standard |
| 6.73276 | 0.333086 | standard |
| 7.1103 | 0.0916027 | standard |
| 7.11546 | 0.110277 | standard |
| 7.11787 | 0.111637 | standard |
| 7.12302 | 0.0953987 | standard |
| 7.34308 | 0.179511 | standard |
| 7.34819 | 0.178151 | standard |
| 7.38651 | 0.174785 | standard |
| 7.39423 | 0.170014 | standard |
| 2.52468 | 1.0 | standard |
| 6.73276 | 0.333372 | standard |
| 7.1108 | 0.0922391 | standard |
| 7.11555 | 0.111267 | standard |
| 7.11778 | 0.111941 | standard |
| 7.12263 | 0.0946165 | standard |
| 7.34328 | 0.179957 | standard |
| 7.34799 | 0.178422 | standard |
| 7.38675 | 0.174129 | standard |
| 7.39393 | 0.170729 | standard |
| 2.52468 | 1.0 | standard |
| 6.73276 | 0.333342 | standard |
| 7.11109 | 0.0927325 | standard |
| 7.11565 | 0.111479 | standard |
| 7.11768 | 0.112792 | standard |
| 7.12223 | 0.0941446 | standard |
| 7.34348 | 0.179634 | standard |
| 7.34779 | 0.179667 | standard |
| 7.387 | 0.1742 | standard |
| 7.39373 | 0.171115 | standard |
| 2.52468 | 1.0 | standard |
| 6.73276 | 0.333348 | standard |
| 7.11178 | 0.0928454 | standard |
| 7.11584 | 0.112552 | standard |
| 7.11758 | 0.113247 | standard |
| 7.12164 | 0.0937853 | standard |
| 7.34367 | 0.179055 | standard |
| 7.3476 | 0.179092 | standard |
| 7.3873 | 0.173244 | standard |
| 7.39334 | 0.171418 | standard |
| 2.52468 | 1.0 | standard |
| 6.73276 | 0.333347 | standard |
| 7.11198 | 0.0927001 | standard |
| 7.11582 | 0.110627 | standard |
| 7.11761 | 0.11131 | standard |
| 7.12144 | 0.093591 | standard |
| 7.34377 | 0.178971 | standard |
| 7.3475 | 0.179003 | standard |
| 7.3875 | 0.173317 | standard |
| 7.39314 | 0.171594 | standard |
| 2.52468 | 1.0 | standard |
| 6.73276 | 0.333337 | standard |
| 7.11227 | 0.0933066 | standard |
| 7.11593 | 0.112896 | standard |
| 7.11749 | 0.112896 | standard |
| 7.12115 | 0.0933066 | standard |
| 7.34387 | 0.179012 | standard |
| 7.3474 | 0.17904 | standard |
| 7.38759 | 0.172287 | standard |
| 7.39304 | 0.172245 | standard |
| 2.52468 | 1.0 | standard |
| 6.73276 | 0.333336 | standard |
| 7.11336 | 0.0936786 | standard |
| 7.1161 | 0.1127 | standard |
| 7.11732 | 0.112458 | standard |
| 7.12016 | 0.0931228 | standard |
| 7.34426 | 0.178698 | standard |
| 7.34701 | 0.17871 | standard |
| 7.38829 | 0.172543 | standard |
| 7.39234 | 0.172525 | standard |