1,3-Dimethoxy-2-(methylthio)benzene
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02368 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H12O2S/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1,3-Dimethoxy-2-(methylthio)benzene | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 13 | 3.897 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 3.897 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 3.897 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 3.897 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 3.897 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 3.897 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 2.266 | -14.0 | -14.0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.266 | -14.0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.266 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.409 | 9.623 | 9.623 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.802 | 1.5 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.802 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.2665 | 0.496777 | standard |
| 3.89683 | 1.0 | standard |
| 6.79396 | 0.178649 | standard |
| 6.80993 | 0.188168 | standard |
| 7.39295 | 0.0490021 | standard |
| 7.40901 | 0.090459 | standard |
| 7.42508 | 0.0441891 | standard |
| 2.2665 | 0.497777 | standard |
| 3.89683 | 1.0 | standard |
| 6.62921 | 0.05872 | standard |
| 6.6972 | 0.0743805 | standard |
| 6.89809 | 0.204018 | standard |
| 7.22185 | 0.0891 | standard |
| 7.40893 | 0.049412 | standard |
| 7.49967 | 0.033898 | standard |
| 7.68708 | 0.0216561 | standard |
| 2.2665 | 0.496954 | standard |
| 3.89683 | 1.0 | standard |
| 6.70035 | 0.0824611 | standard |
| 6.72569 | 0.0893352 | standard |
| 6.87113 | 0.194609 | standard |
| 7.27186 | 0.0743271 | standard |
| 7.40926 | 0.0513735 | standard |
| 7.44973 | 0.0438584 | standard |
| 7.5874 | 0.0276423 | standard |
| 2.2665 | 0.497393 | standard |
| 3.89683 | 1.0 | standard |
| 6.73278 | 0.103927 | standard |
| 6.74156 | 0.106498 | standard |
| 6.85587 | 0.193197 | standard |
| 7.30151 | 0.0669401 | standard |
| 7.40962 | 0.054628 | standard |
| 7.43136 | 0.0505802 | standard |
| 7.53969 | 0.0314344 | standard |
| 2.2665 | 0.49692 | standard |
| 3.89683 | 1.0 | standard |
| 6.74673 | 0.115129 | standard |
| 6.85049 | 0.193071 | standard |
| 7.31202 | 0.0644831 | standard |
| 7.40981 | 0.056525 | standard |
| 7.4262 | 0.0534962 | standard |
| 7.52423 | 0.0328173 | standard |
| 2.2665 | 0.497554 | standard |
| 3.89683 | 1.0 | standard |
| 6.75106 | 0.124081 | standard |
| 6.84614 | 0.192885 | standard |
| 7.32075 | 0.0625821 | standard |
| 7.40999 | 0.0584921 | standard |
| 7.42254 | 0.0562083 | standard |
| 7.51204 | 0.0339963 | standard |
| 2.2665 | 0.49691 | standard |
| 3.89683 | 1.0 | standard |
| 6.77711 | 0.160761 | standard |
| 6.82515 | 0.191962 | standard |
| 7.3627 | 0.0541991 | standard |
| 7.41066 | 0.0780534 | standard |
| 7.4587 | 0.0397942 | standard |
| 2.2665 | 0.497234 | standard |
| 3.89683 | 1.0 | standard |
| 6.78558 | 0.17101 | standard |
| 6.81766 | 0.190548 | standard |
| 7.37758 | 0.0515691 | standard |
| 7.40965 | 0.0852337 | standard |
| 7.44174 | 0.0419492 | standard |
| 2.2665 | 0.496901 | standard |
| 3.89683 | 1.0 | standard |
| 6.78975 | 0.174954 | standard |
| 6.81384 | 0.189121 | standard |
| 7.38521 | 0.0502731 | standard |
| 7.40926 | 0.088514 | standard |
| 7.43331 | 0.0430562 | standard |
| 2.2665 | 0.496778 | standard |
| 3.89683 | 1.0 | standard |
| 6.79227 | 0.176363 | standard |
| 6.81151 | 0.189349 | standard |
| 7.38987 | 0.0495081 | standard |
| 7.40911 | 0.089583 | standard |
| 7.42835 | 0.0437342 | standard |
| 2.2665 | 0.49753 | standard |
| 3.89683 | 1.0 | standard |
| 6.79396 | 0.178739 | standard |
| 6.80993 | 0.188263 | standard |
| 7.39295 | 0.0490271 | standard |
| 7.40901 | 0.090504 | standard |
| 7.42508 | 0.0442121 | standard |
| 2.2665 | 0.49685 | standard |
| 3.89683 | 1.0 | standard |
| 6.7951 | 0.179822 | standard |
| 6.80884 | 0.187202 | standard |
| 7.39523 | 0.0486531 | standard |
| 7.40896 | 0.0908449 | standard |
| 7.4227 | 0.0445272 | standard |
| 2.2665 | 0.4972 | standard |
| 3.89683 | 1.0 | standard |
| 6.7956 | 0.180105 | standard |
| 6.80839 | 0.187744 | standard |
| 7.39612 | 0.0485191 | standard |
| 7.40896 | 0.0906999 | standard |
| 7.42181 | 0.0446672 | standard |
| 2.2665 | 0.49699 | standard |
| 3.89683 | 1.0 | standard |
| 6.79599 | 0.180856 | standard |
| 6.80799 | 0.186252 | standard |
| 7.39691 | 0.0480891 | standard |
| 7.40891 | 0.090796 | standard |
| 7.42091 | 0.0462602 | standard |
| 2.2665 | 0.496907 | standard |
| 3.89683 | 1.0 | standard |
| 6.79669 | 0.182164 | standard |
| 6.80735 | 0.185794 | standard |
| 7.3982 | 0.0465581 | standard |
| 7.40891 | 0.091207 | standard |
| 7.41962 | 0.0465581 | standard |
| 2.2665 | 0.497444 | standard |
| 3.89683 | 1.0 | standard |
| 6.79699 | 0.182256 | standard |
| 6.8071 | 0.18527 | standard |
| 7.3988 | 0.0465801 | standard |
| 7.40891 | 0.091149 | standard |
| 7.41903 | 0.0465802 | standard |
| 2.2665 | 0.49754 | standard |
| 3.89683 | 1.0 | standard |
| 6.79718 | 0.182286 | standard |
| 6.8068 | 0.185148 | standard |
| 7.39929 | 0.0465882 | standard |
| 7.40886 | 0.0918449 | standard |
| 7.41853 | 0.0465721 | standard |
| 2.2665 | 0.496978 | standard |
| 3.89683 | 1.0 | standard |
| 6.79832 | 0.184202 | standard |
| 6.80571 | 0.183256 | standard |
| 7.40148 | 0.0465621 | standard |
| 7.40886 | 0.0916311 | standard |
| 7.41625 | 0.0465621 | standard |