2-Thiophenecarboxylic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01165 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) | |
| Note 1 | 10?11 | |
| Note 2 | CHCl3 7.2617 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-Thiophenecarboxylic acid | Solute | 100mM |
| CDCl3 | Solvent | 100% |
| TMS | Reference | 0.05mM |
Spin System Matrix
| 9 | 10 | 11 | |
|---|---|---|---|
| 9 | 7.152 | 4.901 | 3.686 |
| 10 | 0 | 7.661 | 0.623 |
| 11 | 0 | 0 | 7.909 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.14352 | 0.576786 | standard |
| 7.15133 | 0.770211 | standard |
| 7.15291 | 0.770211 | standard |
| 7.16072 | 0.576786 | standard |
| 7.65576 | 0.959282 | standard |
| 7.66554 | 0.95929 | standard |
| 7.90525 | 0.98298 | standard |
| 7.91254 | 1.00033 | standard |
| -0.994103 | 4.5125e-05 | standard |
| 7.03612 | 0.354617 | standard |
| 7.13342 | 0.585867 | standard |
| 7.15559 | 0.654164 | standard |
| 7.24837 | 0.678067 | standard |
| 7.60853 | 1.0 | standard |
| 7.72839 | 0.658078 | standard |
| 7.86557 | 0.940262 | standard |
| 7.95541 | 0.746187 | standard |
| -0.972778 | 2.1125e-05 | standard |
| 7.07666 | 0.418258 | standard |
| 7.14157 | 0.652601 | standard |
| 7.1559 | 0.698703 | standard |
| 7.21877 | 0.647805 | standard |
| 7.62371 | 1.0 | standard |
| 7.70449 | 0.746988 | standard |
| 7.87957 | 0.958401 | standard |
| 7.93972 | 0.829342 | standard |
| -0.943418 | 1.2125e-05 | standard |
| 7.09631 | 0.456069 | standard |
| 7.14478 | 0.684608 | standard |
| 7.15561 | 0.720215 | standard |
| 7.20304 | 0.633997 | standard |
| 7.6322 | 1.0 | standard |
| 7.69293 | 0.803284 | standard |
| 7.8867 | 0.97476 | standard |
| 7.93198 | 0.872532 | standard |
| -0.974265 | 1.0125e-05 | standard |
| 7.10272 | 0.470175 | standard |
| 7.14598 | 0.699484 | standard |
| 7.15532 | 0.73103 | standard |
| 7.1977 | 0.630379 | standard |
| 7.63513 | 1.0 | standard |
| 7.6891 | 0.812652 | standard |
| 7.88911 | 0.97671 | standard |
| 7.92946 | 0.882708 | standard |
| -0.946295 | 8.125e-06 | standard |
| 7.10786 | 0.480546 | standard |
| 7.1466 | 0.704892 | standard |
| 7.15518 | 0.733794 | standard |
| 7.19335 | 0.625582 | standard |
| 7.63754 | 1.0 | standard |
| 7.68614 | 0.829027 | standard |
| 7.89102 | 0.980787 | standard |
| 7.92739 | 0.892528 | standard |
| -0.729672 | 2.125e-06 | standard |
| 7.13038 | 0.532616 | standard |
| 7.14979 | 0.74668 | standard |
| 7.15394 | 0.761147 | standard |
| 7.17318 | 0.608029 | standard |
| 7.64865 | 1.0 | standard |
| 7.67304 | 0.914155 | standard |
| 7.89991 | 0.995179 | standard |
| 7.91806 | 0.959837 | standard |
| -0.500353 | 1.125e-06 | standard |
| 7.13779 | 0.563347 | standard |
| 7.15064 | 0.756921 | standard |
| 7.15346 | 0.775948 | standard |
| 7.16625 | 0.597263 | standard |
| 7.6526 | 1.00001 | standard |
| 7.66879 | 0.941879 | standard |
| 7.9029 | 0.995506 | standard |
| 7.91493 | 0.995483 | standard |
| -0.955817 | 1.125e-06 | standard |
| 7.14135 | 0.563796 | standard |
| 7.15103 | 0.752315 | standard |
| 7.15319 | 0.766876 | standard |
| 7.1628 | 0.589559 | standard |
| 7.65453 | 0.98328 | standard |
| 7.66677 | 0.940033 | standard |
| 7.90436 | 1.00001 | standard |
| 7.91341 | 0.986181 | standard |
| 7.14352 | 0.576813 | standard |
| 7.15133 | 0.770162 | standard |
| 7.15291 | 0.770163 | standard |
| 7.16072 | 0.576814 | standard |
| 7.65576 | 0.959544 | standard |
| 7.66549 | 0.976847 | standard |
| 7.90525 | 0.98297 | standard |
| 7.91254 | 1.00033 | standard |
| 7.145 | 0.589405 | standard |
| 7.15146 | 0.786675 | standard |
| 7.15278 | 0.786676 | standard |
| 7.15924 | 0.589406 | standard |
| 7.65655 | 0.975397 | standard |
| 7.6647 | 0.996668 | standard |
| 7.90583 | 1.0 | standard |
| 7.91189 | 1.0 | standard |
| 7.14599 | 0.581897 | standard |
| 7.15163 | 0.780282 | standard |
| 7.15272 | 0.78061 | standard |
| 7.15825 | 0.583314 | standard |
| 7.65714 | 0.976237 | standard |
| 7.66406 | 0.97624 | standard |
| 7.90632 | 1.00006 | standard |
| 7.91151 | 1.00006 | standard |
| 7.14649 | 0.578192 | standard |
| 7.1516 | 0.770668 | standard |
| 7.15264 | 0.770302 | standard |
| 7.15785 | 0.576658 | standard |
| 7.65734 | 0.949999 | standard |
| 7.66386 | 0.950001 | standard |
| 7.90646 | 1.00033 | standard |
| 7.9113 | 0.974041 | standard |
| 7.14678 | 0.585345 | standard |
| 7.15168 | 0.781996 | standard |
| 7.15267 | 0.782393 | standard |
| 7.15746 | 0.586998 | standard |
| 7.65759 | 0.978115 | standard |
| 7.66361 | 0.978117 | standard |
| 7.90656 | 1.00035 | standard |
| 7.91116 | 1.00035 | standard |
| 7.14738 | 0.583381 | standard |
| 7.15177 | 0.787956 | standard |
| 7.15257 | 0.788363 | standard |
| 7.15686 | 0.585227 | standard |
| 7.65793 | 0.978964 | standard |
| 7.66326 | 0.978964 | standard |
| 7.90681 | 1.00027 | standard |
| 7.91092 | 1.00026 | standard |
| 7.14767 | 0.571707 | standard |
| 7.15172 | 0.754261 | standard |
| 7.15262 | 0.754261 | standard |
| 7.15667 | 0.571707 | standard |
| 7.65803 | 0.944403 | standard |
| 7.66317 | 0.944405 | standard |
| 7.90695 | 1.0003 | standard |
| 7.91077 | 1.0003 | standard |
| 7.14787 | 0.576905 | standard |
| 7.15169 | 0.746248 | standard |
| 7.15265 | 0.746248 | standard |
| 7.15647 | 0.576905 | standard |
| 7.65818 | 0.976549 | standard |
| 7.66302 | 0.976551 | standard |
| 7.90705 | 1.00034 | standard |
| 7.91067 | 1.00033 | standard |
| 7.14827 | 0.567293 | standard |
| 7.15181 | 0.754715 | standard |
| 7.15253 | 0.754715 | standard |
| 7.15607 | 0.567293 | standard |
| 7.65838 | 0.939693 | standard |
| 7.66282 | 0.939694 | standard |
| 7.90725 | 0.963996 | standard |
| 7.91053 | 1.00085 | standard |
| 7.14886 | 0.585398 | standard |
| 7.1519 | 0.789539 | standard |
| 7.15244 | 0.789539 | standard |
| 7.15548 | 0.585398 | standard |
| 7.65872 | 0.974047 | standard |
| 7.66248 | 0.974047 | standard |
| 7.9075 | 1.00076 | standard |
| 7.91023 | 1.00076 | standard |