Benzene-1-carbothioamide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01904 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Benzene-1-carbothioamide | 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 | 7.605 | 7.946 | 7.946 | 0 | 0 |
| 11 | 0 | 7.491 | 1.5 | 8.382 | 0 |
| 12 | 0 | 0 | 7.491 | 0 | 8.382 |
| 13 | 0 | 0 | 0 | 7.844 | 1.5 |
| 14 | 0 | 0 | 0 | 0 | 7.844 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.47699 | 0.447095 | standard |
| 7.4903 | 0.94665 | standard |
| 7.50359 | 0.593345 | standard |
| 7.59247 | 0.346637 | standard |
| 7.60558 | 0.506353 | standard |
| 7.61869 | 0.231303 | standard |
| 7.83759 | 1.00001 | standard |
| 7.85113 | 0.933562 | standard |
| 7.57355 | 1.0 | standard |
| 7.75741 | 0.630688 | standard |
| 7.46619 | 0.399583 | standard |
| 7.55897 | 1.0 | standard |
| 7.7885 | 0.604613 | standard |
| 7.91154 | 0.347282 | standard |
| 7.47254 | 0.435403 | standard |
| 7.55358 | 1.0 | standard |
| 7.80356 | 0.631789 | standard |
| 7.89416 | 0.42348 | standard |
| 7.4753 | 0.461385 | standard |
| 7.55178 | 1.0 | standard |
| 7.71074 | 0.133878 | standard |
| 7.80772 | 0.666317 | standard |
| 7.88861 | 0.465236 | standard |
| 7.47745 | 0.500921 | standard |
| 7.55017 | 1.0 | standard |
| 7.69988 | 0.122624 | standard |
| 7.81076 | 0.721433 | standard |
| 7.88424 | 0.518666 | standard |
| 7.44862 | 0.312911 | standard |
| 7.48636 | 0.795617 | standard |
| 7.52494 | 0.730979 | standard |
| 7.57317 | 0.501041 | standard |
| 7.61006 | 0.384037 | standard |
| 7.64945 | 0.156722 | standard |
| 7.82565 | 1.00001 | standard |
| 7.86506 | 0.818657 | standard |
| 7.46264 | 0.370428 | standard |
| 7.48876 | 0.872677 | standard |
| 7.51503 | 0.650605 | standard |
| 7.5819 | 0.413906 | standard |
| 7.60763 | 0.442429 | standard |
| 7.63368 | 0.188544 | standard |
| 7.83135 | 1.0 | standard |
| 7.85814 | 0.873218 | standard |
| 7.46985 | 0.407657 | standard |
| 7.48962 | 0.910478 | standard |
| 7.50949 | 0.620479 | standard |
| 7.58694 | 0.378597 | standard |
| 7.60647 | 0.475182 | standard |
| 7.62607 | 0.207709 | standard |
| 7.8344 | 1.00001 | standard |
| 7.85463 | 0.89989 | standard |
| 7.47413 | 0.43078 | standard |
| 7.49005 | 0.934194 | standard |
| 7.50596 | 0.604703 | standard |
| 7.5902 | 0.359133 | standard |
| 7.60588 | 0.495064 | standard |
| 7.62164 | 0.221179 | standard |
| 7.83629 | 1.00001 | standard |
| 7.85254 | 0.920046 | standard |
| 7.47699 | 0.447095 | standard |
| 7.4903 | 0.946649 | standard |
| 7.50359 | 0.593347 | standard |
| 7.59247 | 0.346637 | standard |
| 7.60558 | 0.506352 | standard |
| 7.61869 | 0.231302 | standard |
| 7.83759 | 1.00001 | standard |
| 7.85113 | 0.933561 | standard |
| 7.47899 | 0.457463 | standard |
| 7.49041 | 0.954876 | standard |
| 7.50182 | 0.582445 | standard |
| 7.59413 | 0.337275 | standard |
| 7.60538 | 0.514072 | standard |
| 7.61662 | 0.238201 | standard |
| 7.83854 | 1.00021 | standard |
| 7.85013 | 0.941649 | standard |
| 7.4798 | 0.464584 | standard |
| 7.49045 | 0.959107 | standard |
| 7.50112 | 0.580808 | standard |
| 7.59482 | 0.334017 | standard |
| 7.60532 | 0.516514 | standard |
| 7.61584 | 0.241263 | standard |
| 7.83889 | 1.0 | standard |
| 7.84974 | 0.944529 | standard |
| 7.48053 | 0.468902 | standard |
| 7.49053 | 0.962128 | standard |
| 7.50048 | 0.577293 | standard |
| 7.59541 | 0.330913 | standard |
| 7.60526 | 0.51925 | standard |
| 7.61512 | 0.243803 | standard |
| 7.83922 | 1.00022 | standard |
| 7.8494 | 0.946857 | standard |
| 7.4817 | 0.487898 | standard |
| 7.49058 | 0.980028 | standard |
| 7.49945 | 0.572561 | standard |
| 7.59642 | 0.330826 | standard |
| 7.60517 | 0.531115 | standard |
| 7.61394 | 0.251956 | standard |
| 7.83979 | 1.00001 | standard |
| 7.84879 | 0.98496 | standard |
| 7.48218 | 0.490889 | standard |
| 7.49061 | 0.98356 | standard |
| 7.49902 | 0.572015 | standard |
| 7.59682 | 0.329077 | standard |
| 7.60511 | 0.532706 | standard |
| 7.61345 | 0.25402 | standard |
| 7.84 | 1.00013 | standard |
| 7.84857 | 0.984371 | standard |
| 7.48262 | 0.493781 | standard |
| 7.49062 | 0.98497 | standard |
| 7.49863 | 0.572277 | standard |
| 7.59721 | 0.327751 | standard |
| 7.6051 | 0.534895 | standard |
| 7.61298 | 0.256664 | standard |
| 7.8402 | 1.00014 | standard |
| 7.84837 | 0.985138 | standard |
| 7.48451 | 0.508091 | standard |
| 7.49069 | 0.99507 | standard |
| 7.49687 | 0.558732 | standard |
| 7.59889 | 0.319597 | standard |
| 7.60498 | 0.540982 | standard |
| 7.61104 | 0.264723 | standard |
| 7.84116 | 0.999905 | standard |
| 7.84742 | 1.0 | standard |