Thiophene-3-carbothioamide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03230 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C5H5NS2/c6-5(7)4-1-2-8-3-4/h1-3H,(H2,6,7) | |
| Note 1 | 9?10 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Thiophene-3-carbothioamide | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 9 | 10 | 11 | |
|---|---|---|---|
| 9 | 7.57 | 5.094 | 0.918 |
| 10 | 0 | 7.504 | 3.082 |
| 11 | 0 | 0 | 8.18 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.49656 | 0.522763 | standard |
| 7.50182 | 0.627304 | standard |
| 7.50496 | 0.737425 | standard |
| 7.51012 | 0.659687 | standard |
| 7.56582 | 1.0 | standard |
| 7.57415 | 0.775173 | standard |
| 8.17802 | 0.9461 | standard |
| 8.18257 | 0.964452 | standard |
| 7.37355 | 0.0727251 | standard |
| 7.5578 | 1.0 | standard |
| 8.13853 | 0.341522 | standard |
| 8.17885 | 0.407797 | standard |
| 7.41928 | 0.0954174 | standard |
| 7.50525 | 0.515809 | standard |
| 7.54577 | 1.0 | standard |
| 7.6179 | 0.146186 | standard |
| 8.17173 | 0.405464 | standard |
| 8.18872 | 0.390894 | standard |
| 7.44206 | 0.124352 | standard |
| 7.50568 | 0.498644 | standard |
| 7.54215 | 1.0 | standard |
| 7.60645 | 0.179069 | standard |
| 8.17053 | 0.44295 | standard |
| 8.19027 | 0.425019 | standard |
| 7.44957 | 0.155479 | standard |
| 7.50602 | 0.557633 | standard |
| 7.54241 | 1.0 | standard |
| 7.60222 | 0.219965 | standard |
| 8.17067 | 0.514747 | standard |
| 8.19015 | 0.495933 | standard |
| 7.45557 | 0.195018 | standard |
| 7.50619 | 0.635828 | standard |
| 7.53757 | 0.940294 | standard |
| 7.54758 | 1.0 | standard |
| 7.59886 | 0.273778 | standard |
| 8.17096 | 0.609631 | standard |
| 8.18985 | 0.587468 | standard |
| 7.48118 | 0.34938 | standard |
| 7.49685 | 0.449368 | standard |
| 7.5064 | 0.710035 | standard |
| 7.52125 | 0.716944 | standard |
| 7.55969 | 1.0 | standard |
| 7.58391 | 0.507783 | standard |
| 8.17402 | 0.820901 | standard |
| 8.18655 | 0.794745 | standard |
| 7.48911 | 0.43116 | standard |
| 7.49954 | 0.529443 | standard |
| 7.50585 | 0.730982 | standard |
| 7.51592 | 0.683027 | standard |
| 7.5625 | 1.00003 | standard |
| 7.57897 | 0.630762 | standard |
| 8.17588 | 0.877645 | standard |
| 8.1847 | 0.87765 | standard |
| 7.49293 | 0.47985 | standard |
| 7.50076 | 0.584185 | standard |
| 7.50544 | 0.74347 | standard |
| 7.51307 | 0.67881 | standard |
| 7.56404 | 1.0 | standard |
| 7.57654 | 0.706038 | standard |
| 8.17688 | 0.918271 | standard |
| 8.18371 | 0.930122 | standard |
| 7.49519 | 0.502355 | standard |
| 7.50136 | 0.604349 | standard |
| 7.50515 | 0.733008 | standard |
| 7.5113 | 0.661485 | standard |
| 7.56509 | 1.00012 | standard |
| 7.57507 | 0.742968 | standard |
| 8.17752 | 0.929368 | standard |
| 8.18295 | 0.929369 | standard |
| 7.49656 | 0.52276 | standard |
| 7.50182 | 0.627303 | standard |
| 7.50496 | 0.737424 | standard |
| 7.51012 | 0.659685 | standard |
| 7.56582 | 1.0 | standard |
| 7.57415 | 0.775171 | standard |
| 8.17802 | 0.9461 | standard |
| 8.18257 | 0.964452 | standard |
| 7.49765 | 0.543404 | standard |
| 7.50208 | 0.649123 | standard |
| 7.50476 | 0.743861 | standard |
| 7.50924 | 0.660529 | standard |
| 7.56632 | 1.00001 | standard |
| 7.57347 | 0.798229 | standard |
| 8.17827 | 0.979964 | standard |
| 8.1822 | 0.979964 | standard |
| 7.49804 | 0.546198 | standard |
| 7.50228 | 0.653605 | standard |
| 7.50477 | 0.744991 | standard |
| 7.50884 | 0.661096 | standard |
| 7.56656 | 1.00022 | standard |
| 7.57323 | 0.807669 | standard |
| 8.17839 | 0.984158 | standard |
| 8.18206 | 0.960724 | standard |
| 7.49843 | 0.565764 | standard |
| 7.50237 | 0.677515 | standard |
| 7.50466 | 0.763505 | standard |
| 7.50855 | 0.673697 | standard |
| 7.56677 | 1.00031 | standard |
| 7.573 | 0.839924 | standard |
| 8.17853 | 0.991836 | standard |
| 8.18194 | 0.991836 | standard |
| 7.49902 | 0.566068 | standard |
| 7.50244 | 0.66838 | standard |
| 7.50458 | 0.745622 | standard |
| 7.50796 | 0.661143 | standard |
| 7.56705 | 1.00022 | standard |
| 7.57263 | 0.85581 | standard |
| 8.17878 | 0.971002 | standard |
| 8.18181 | 0.999409 | standard |
| 7.49921 | 0.558766 | standard |
| 7.50253 | 0.658816 | standard |
| 7.50458 | 0.733457 | standard |
| 7.50776 | 0.651345 | standard |
| 7.56719 | 1.00018 | standard |
| 7.57249 | 0.862565 | standard |
| 8.17878 | 0.969863 | standard |
| 8.18169 | 0.969863 | standard |
| 7.49951 | 0.573821 | standard |
| 7.50264 | 0.683281 | standard |
| 7.50448 | 0.751884 | standard |
| 7.50757 | 0.659823 | standard |
| 7.56729 | 1.00013 | standard |
| 7.57231 | 0.838247 | standard |
| 8.17892 | 0.977162 | standard |
| 8.18155 | 0.977162 | standard |
| 7.50049 | 0.582511 | standard |
| 7.50292 | 0.695482 | standard |
| 7.50428 | 0.747652 | standard |
| 7.50668 | 0.648547 | standard |
| 7.56788 | 0.981627 | standard |
| 7.5717 | 0.88136 | standard |
| 8.17916 | 1.00068 | standard |
| 8.18132 | 1.00068 | standard |