Ethyl 4-acetyl-3-methyl-5-(methylthio)thiophene-2-carboxylate
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.05514 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H14O3S2/c1-5-14-10(13)9-6(2)8(7(3)12)11(15-4)16-9/h5H2,1-4H3 | |
| Note 1 | 20,21,22?23,24,25?26,27,28 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Ethyl 4-acetyl-3-methyl-5-(methylthio)thiophene-2-carboxylate | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 17 | 1.35 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.385 | 7.385 |
| 18 | 0 | 1.35 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.385 | 7.385 |
| 19 | 0 | 0 | 1.35 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.385 | 7.385 |
| 20 | 0 | 0 | 0 | 2.602 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 2.602 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 2.602 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 2.629 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.629 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.629 | 0 | 0 | 0 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.708 | -14.0 | -14.0 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.708 | -14.0 | 0 | 0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.708 | 0 | 0 |
| 29 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.343 | -14.0 |
| 30 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.343 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.3374 | 0.258948 | standard |
| 1.34967 | 0.505441 | standard |
| 1.36199 | 0.258877 | standard |
| 2.60215 | 1.0 | standard |
| 2.62922 | 0.998826 | standard |
| 2.70818 | 0.995668 | standard |
| 4.32428 | 0.0887341 | standard |
| 4.33655 | 0.255146 | standard |
| 4.34885 | 0.255139 | standard |
| 4.36115 | 0.0887074 | standard |
| 1.16047 | 0.130704 | standard |
| 1.34422 | 0.298143 | standard |
| 1.52781 | 0.168511 | standard |
| 2.61908 | 1.0 | standard |
| 2.70719 | 0.70838 | standard |
| 4.07536 | 0.060364 | standard |
| 4.25781 | 0.15175 | standard |
| 4.44166 | 0.135272 | standard |
| 4.62669 | 0.0420831 | standard |
| 1.22442 | 0.173376 | standard |
| 1.34722 | 0.372081 | standard |
| 1.47 | 0.203348 | standard |
| 2.6048 | 0.989541 | standard |
| 2.62684 | 1.0 | standard |
| 2.70797 | 0.799389 | standard |
| 4.16226 | 0.072146 | standard |
| 4.28483 | 0.190228 | standard |
| 4.40757 | 0.176547 | standard |
| 4.53064 | 0.057037 | standard |
| 1.25613 | 0.199141 | standard |
| 1.3483 | 0.41698 | standard |
| 1.44047 | 0.223854 | standard |
| 2.60308 | 0.9914 | standard |
| 2.62836 | 1.0 | standard |
| 2.70811 | 0.86235 | standard |
| 4.2066 | 0.0789371 | standard |
| 4.29865 | 0.212479 | standard |
| 4.39081 | 0.201418 | standard |
| 4.48303 | 0.0662161 | standard |
| 1.26663 | 0.209108 | standard |
| 1.3486 | 0.430809 | standard |
| 1.43056 | 0.230047 | standard |
| 2.60276 | 0.992966 | standard |
| 2.62866 | 1.00001 | standard |
| 2.70813 | 0.883373 | standard |
| 4.22146 | 0.081131 | standard |
| 4.30336 | 0.219534 | standard |
| 4.38525 | 0.210974 | standard |
| 4.46723 | 0.0694991 | standard |
| 1.27503 | 0.216463 | standard |
| 1.34881 | 0.443691 | standard |
| 1.42253 | 0.233651 | standard |
| 2.60256 | 0.993507 | standard |
| 2.62884 | 1.0 | standard |
| 2.70815 | 0.899923 | standard |
| 4.2334 | 0.0827759 | standard |
| 4.30712 | 0.225271 | standard |
| 4.38089 | 0.21806 | standard |
| 4.45465 | 0.071932 | standard |
| 1.31258 | 0.248605 | standard |
| 1.34947 | 0.489957 | standard |
| 1.38637 | 0.251547 | standard |
| 2.60218 | 0.998927 | standard |
| 2.6292 | 1.00003 | standard |
| 2.70817 | 0.970665 | standard |
| 4.28771 | 0.0856532 | standard |
| 4.32456 | 0.245283 | standard |
| 4.36149 | 0.247116 | standard |
| 4.39832 | 0.0856821 | standard |
| 1.32504 | 0.255823 | standard |
| 1.34962 | 0.499933 | standard |
| 1.3742 | 0.255825 | standard |
| 2.60215 | 1.0 | standard |
| 2.62922 | 0.998937 | standard |
| 2.70818 | 0.986841 | standard |
| 4.30595 | 0.0876525 | standard |
| 4.33052 | 0.251052 | standard |
| 4.35511 | 0.252041 | standard |
| 4.37969 | 0.0876644 | standard |
| 1.33118 | 0.257528 | standard |
| 1.34967 | 0.504107 | standard |
| 1.36808 | 0.257335 | standard |
| 2.60215 | 1.0 | standard |
| 2.62922 | 0.999999 | standard |
| 2.70818 | 0.991784 | standard |
| 4.31511 | 0.0882127 | standard |
| 4.33355 | 0.253747 | standard |
| 4.35199 | 0.253745 | standard |
| 4.37042 | 0.0882127 | standard |
| 1.33493 | 0.258471 | standard |
| 1.34967 | 0.505815 | standard |
| 1.36441 | 0.25858 | standard |
| 2.60215 | 1.0 | standard |
| 2.62922 | 0.9997 | standard |
| 2.70818 | 0.995569 | standard |
| 4.32062 | 0.0886001 | standard |
| 4.33536 | 0.254786 | standard |
| 4.35014 | 0.254789 | standard |
| 4.36487 | 0.0884587 | standard |
| 1.3374 | 0.25894 | standard |
| 1.34967 | 0.506414 | standard |
| 1.36199 | 0.258869 | standard |
| 2.60215 | 1.0 | standard |
| 2.62922 | 0.999151 | standard |
| 2.70818 | 0.996828 | standard |
| 4.32428 | 0.0887252 | standard |
| 4.33655 | 0.255119 | standard |
| 4.34885 | 0.255084 | standard |
| 4.36115 | 0.0886974 | standard |
| 1.33914 | 0.259076 | standard |
| 1.34967 | 0.506694 | standard |
| 1.36023 | 0.25926 | standard |
| 2.60215 | 1.0 | standard |
| 2.62922 | 0.999958 | standard |
| 2.70818 | 0.996405 | standard |
| 4.32691 | 0.0888757 | standard |
| 4.33743 | 0.255382 | standard |
| 4.34795 | 0.255269 | standard |
| 4.35853 | 0.0888286 | standard |
| 1.33983 | 0.258662 | standard |
| 1.34972 | 0.507439 | standard |
| 1.35953 | 0.25941 | standard |
| 2.60215 | 1.0 | standard |
| 2.62922 | 0.998852 | standard |
| 2.70818 | 0.996987 | standard |
| 4.32795 | 0.0887762 | standard |
| 4.33778 | 0.255297 | standard |
| 4.34762 | 0.255597 | standard |
| 4.35748 | 0.0887426 | standard |
| 1.34048 | 0.259176 | standard |
| 1.34972 | 0.50775 | standard |
| 1.35891 | 0.259271 | standard |
| 2.60215 | 1.0 | standard |
| 2.62922 | 0.999796 | standard |
| 2.70818 | 0.997619 | standard |
| 4.32889 | 0.0889387 | standard |
| 4.33811 | 0.255755 | standard |
| 4.34733 | 0.255755 | standard |
| 4.35654 | 0.0889387 | standard |
| 1.34149 | 0.259776 | standard |
| 1.34972 | 0.507011 | standard |
| 1.35787 | 0.259564 | standard |
| 2.60215 | 0.999452 | standard |
| 2.62922 | 1.0 | standard |
| 2.70818 | 0.998415 | standard |
| 4.33038 | 0.0890186 | standard |
| 4.3386 | 0.256091 | standard |
| 4.3468 | 0.25565 | standard |
| 4.35501 | 0.0888711 | standard |
| 1.34191 | 0.259184 | standard |
| 1.34972 | 0.508093 | standard |
| 1.35745 | 0.259771 | standard |
| 2.60215 | 1.0 | standard |
| 2.62922 | 0.999431 | standard |
| 2.70818 | 0.998654 | standard |
| 4.33107 | 0.0890408 | standard |
| 4.3388 | 0.255943 | standard |
| 4.34657 | 0.255424 | standard |
| 4.35436 | 0.0889565 | standard |
| 1.34229 | 0.259619 | standard |
| 1.34972 | 0.508205 | standard |
| 1.35705 | 0.259857 | standard |
| 2.60215 | 0.999374 | standard |
| 2.62922 | 1.0 | standard |
| 2.70818 | 0.99909 | standard |
| 4.33162 | 0.0888013 | standard |
| 4.339 | 0.256 | standard |
| 4.34637 | 0.255442 | standard |
| 4.35377 | 0.0889876 | standard |
| 1.34405 | 0.259166 | standard |
| 1.34972 | 0.508622 | standard |
| 1.35537 | 0.260025 | standard |
| 2.60215 | 0.999929 | standard |
| 2.62922 | 1.0 | standard |
| 2.70818 | 0.999383 | standard |
| 4.33414 | 0.0890085 | standard |
| 4.33986 | 0.255207 | standard |
| 4.34554 | 0.256169 | standard |
| 4.35119 | 0.0891239 | standard |