[3,5-Bis(methylsulfanyl)-4-isothiazolyl]methanol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03486 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H9NOS3/c1-9-5-4(3-8)6(10-2)11-7-5/h8H,3H2,1-2H3 | |
| Note 1 | 12,13,14?15,16,17 | |
| Note 2 | 18,19 very weak saturated |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| [3,5-Bis(methylsulfanyl)-4-isothiazolyl]methanol | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | |
|---|---|---|---|---|---|---|---|---|
| 12 | 2.612 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 2.612 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 2.612 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 2.634 | -14.0 | -14.0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 2.634 | -14.0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 2.634 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 4.573 | -14.0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.573 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.61197 | 0.99992 | standard |
| 2.63438 | 1.0 | standard |
| 4.57268 | 0.662623 | standard |
| 2.62317 | 1.0 | standard |
| 4.57268 | 0.400171 | standard |
| 2.61633 | 0.999875 | standard |
| 2.63002 | 1.0 | standard |
| 4.57268 | 0.477472 | standard |
| 2.61345 | 0.999752 | standard |
| 2.63289 | 1.0 | standard |
| 4.57268 | 0.534161 | standard |
| 2.61294 | 1.0 | standard |
| 2.6334 | 0.999707 | standard |
| 4.57268 | 0.554375 | standard |
| 2.61263 | 1.00001 | standard |
| 2.63371 | 0.999416 | standard |
| 4.57268 | 0.570284 | standard |
| 2.61202 | 0.999879 | standard |
| 2.63433 | 1.00009 | standard |
| 4.57268 | 0.636807 | standard |
| 2.61198 | 1.00001 | standard |
| 2.63437 | 0.999635 | standard |
| 4.57268 | 0.653244 | standard |
| 2.61197 | 0.99918 | standard |
| 2.63438 | 1.0 | standard |
| 4.57268 | 0.65758 | standard |
| 2.61197 | 1.0 | standard |
| 2.63438 | 0.999949 | standard |
| 4.57268 | 0.661513 | standard |
| 2.61197 | 0.999829 | standard |
| 2.63438 | 1.0 | standard |
| 4.57268 | 0.663296 | standard |
| 2.61197 | 0.999185 | standard |
| 2.63438 | 1.0 | standard |
| 4.57268 | 0.663947 | standard |
| 2.61197 | 1.0 | standard |
| 2.63438 | 0.999771 | standard |
| 4.57268 | 0.664897 | standard |
| 2.61197 | 0.999577 | standard |
| 2.63438 | 1.0 | standard |
| 4.57268 | 0.664436 | standard |
| 2.61197 | 0.998764 | standard |
| 2.63438 | 1.0 | standard |
| 4.57268 | 0.664925 | standard |
| 2.61197 | 1.0 | standard |
| 2.63438 | 0.999381 | standard |
| 4.57268 | 0.665426 | standard |
| 2.61197 | 0.999692 | standard |
| 2.63438 | 1.0 | standard |
| 4.57268 | 0.664737 | standard |
| 2.61197 | 0.99996 | standard |
| 2.63438 | 1.0 | standard |
| 4.57268 | 0.666095 | standard |