5-Methyl-2-thiophenecarboxylic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01799 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H6O2S/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 5-Methyl-2-thiophenecarboxylic acid | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 10 | 11 | 12 | 13 | 14 | |
|---|---|---|---|---|---|
| 10 | 2.474 | -14.0 | -14.0 | 0 | 0 |
| 11 | 0 | 2.474 | -14.0 | 0 | 0 |
| 12 | 0 | 0 | 2.474 | 0 | 0 |
| 13 | 0 | 0 | 0 | 6.819 | 3.542 |
| 14 | 0 | 0 | 0 | 0 | 7.379 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.4742 | 1.0 | standard |
| 6.81618 | 0.188235 | standard |
| 6.82193 | 0.188241 | standard |
| 7.37628 | 0.188106 | standard |
| 7.38203 | 0.188224 | standard |
| 2.4742 | 1.0 | standard |
| 6.77353 | 0.167169 | standard |
| 6.85871 | 0.212544 | standard |
| 7.3395 | 0.212534 | standard |
| 7.42468 | 0.167156 | standard |
| 2.4742 | 1.0 | standard |
| 6.7893 | 0.173949 | standard |
| 6.8462 | 0.204188 | standard |
| 7.35201 | 0.204259 | standard |
| 7.40891 | 0.173883 | standard |
| 2.4742 | 1.0 | standard |
| 6.79696 | 0.177363 | standard |
| 6.83962 | 0.20023 | standard |
| 7.35859 | 0.198831 | standard |
| 7.40126 | 0.177216 | standard |
| 2.4742 | 1.0 | standard |
| 6.79953 | 0.178733 | standard |
| 6.8374 | 0.19897 | standard |
| 7.36081 | 0.198969 | standard |
| 7.39868 | 0.178689 | standard |
| 2.4742 | 1.0 | standard |
| 6.80151 | 0.179619 | standard |
| 6.83567 | 0.19785 | standard |
| 7.36254 | 0.197853 | standard |
| 7.3967 | 0.1796 | standard |
| 2.4742 | 1.0 | standard |
| 6.81035 | 0.185214 | standard |
| 6.82749 | 0.191479 | standard |
| 7.37072 | 0.191544 | standard |
| 7.38786 | 0.185359 | standard |
| 2.4742 | 1.0 | standard |
| 6.81331 | 0.187943 | standard |
| 6.8247 | 0.188997 | standard |
| 7.37351 | 0.189528 | standard |
| 7.3849 | 0.188017 | standard |
| 2.4742 | 1.0 | standard |
| 6.81475 | 0.188052 | standard |
| 6.82326 | 0.187216 | standard |
| 7.37495 | 0.188488 | standard |
| 7.38346 | 0.187247 | standard |
| 2.4742 | 1.0 | standard |
| 6.8156 | 0.188108 | standard |
| 6.8225 | 0.188184 | standard |
| 7.37581 | 0.188755 | standard |
| 7.3826 | 0.188637 | standard |
| 2.4742 | 1.0 | standard |
| 6.81618 | 0.188117 | standard |
| 6.82193 | 0.188222 | standard |
| 7.37628 | 0.188238 | standard |
| 7.38203 | 0.188238 | standard |
| 2.4742 | 1.0 | standard |
| 6.81656 | 0.188559 | standard |
| 6.82144 | 0.188562 | standard |
| 7.37677 | 0.188562 | standard |
| 7.38165 | 0.188561 | standard |
| 2.4742 | 1.0 | standard |
| 6.81675 | 0.188119 | standard |
| 6.82135 | 0.187448 | standard |
| 7.37686 | 0.188121 | standard |
| 7.38146 | 0.187373 | standard |
| 2.4742 | 1.0 | standard |
| 6.81695 | 0.188711 | standard |
| 6.82115 | 0.187685 | standard |
| 7.37706 | 0.188923 | standard |
| 7.38126 | 0.187765 | standard |
| 2.4742 | 1.0 | standard |
| 6.81714 | 0.188004 | standard |
| 6.82097 | 0.186502 | standard |
| 7.37724 | 0.188006 | standard |
| 7.38107 | 0.186522 | standard |
| 2.4742 | 1.0 | standard |
| 6.81723 | 0.187935 | standard |
| 6.82087 | 0.187535 | standard |
| 7.37734 | 0.18792 | standard |
| 7.38098 | 0.187864 | standard |
| 2.4742 | 1.0 | standard |
| 6.81733 | 0.188181 | standard |
| 6.82078 | 0.187923 | standard |
| 7.37743 | 0.188179 | standard |
| 7.38088 | 0.187851 | standard |
| 2.4742 | 1.0 | standard |
| 6.81771 | 0.18769 | standard |
| 6.8204 | 0.186899 | standard |
| 7.37781 | 0.187665 | standard |
| 7.3805 | 0.186764 | standard |