4-(1,2,3-Thiadiazol-4-yl)benzylamine hydrochloride
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01550 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H9N3S.ClH/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9;/h1-4,6H,5,10H2;1H | |
| Note 1 | 14,15?16,17 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-(1,2,3-Thiadiazol-4-yl)benzylamine hydrochloride | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | 19 | 20 | |
|---|---|---|---|---|---|---|---|
| 14 | 7.64 | 1.5 | 8.779 | 0 | 0 | 0 | 0 |
| 15 | 0 | 7.64 | 0 | 8.779 | 0 | 0 | 0 |
| 16 | 0 | 0 | 8.109 | 1.5 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 8.109 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 4.274 | -14.0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 4.274 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 8.441 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.27403 | 1.0 | standard |
| 7.6328 | 0.44625 | standard |
| 7.64724 | 0.464774 | standard |
| 8.10155 | 0.464842 | standard |
| 8.11599 | 0.444339 | standard |
| 8.44055 | 0.500124 | standard |
| 4.27403 | 1.0 | standard |
| 7.50708 | 0.278445 | standard |
| 7.72586 | 0.652109 | standard |
| 8.02295 | 0.654606 | standard |
| 8.24233 | 0.294132 | standard |
| 8.44038 | 0.517234 | standard |
| 4.27403 | 1.0 | standard |
| 7.55688 | 0.33017 | standard |
| 7.70169 | 0.583387 | standard |
| 8.04711 | 0.584756 | standard |
| 8.19197 | 0.334562 | standard |
| 8.44053 | 0.506763 | standard |
| 4.27403 | 1.0 | standard |
| 7.57982 | 0.359842 | standard |
| 7.68818 | 0.551841 | standard |
| 8.06062 | 0.552996 | standard |
| 8.16898 | 0.361869 | standard |
| 8.44054 | 0.503688 | standard |
| 4.27403 | 1.0 | standard |
| 7.58716 | 0.369931 | standard |
| 7.68336 | 0.541545 | standard |
| 8.06543 | 0.542252 | standard |
| 8.16163 | 0.371444 | standard |
| 8.44055 | 0.502888 | standard |
| 4.27403 | 1.0 | standard |
| 7.59295 | 0.378398 | standard |
| 7.67947 | 0.533074 | standard |
| 8.06932 | 0.533671 | standard |
| 8.15585 | 0.379284 | standard |
| 8.44055 | 0.502319 | standard |
| 4.27403 | 1.0 | standard |
| 7.61756 | 0.414895 | standard |
| 7.66074 | 0.494953 | standard |
| 8.08806 | 0.495124 | standard |
| 8.13123 | 0.415135 | standard |
| 8.44055 | 0.500573 | standard |
| 4.27403 | 1.0 | standard |
| 7.62529 | 0.428589 | standard |
| 7.65406 | 0.482275 | standard |
| 8.09473 | 0.482355 | standard |
| 8.1235 | 0.428689 | standard |
| 8.44055 | 0.500252 | standard |
| 4.27403 | 1.0 | standard |
| 7.6291 | 0.434481 | standard |
| 7.65065 | 0.476376 | standard |
| 8.09815 | 0.476422 | standard |
| 8.11969 | 0.434536 | standard |
| 8.44055 | 0.500142 | standard |
| 4.27403 | 1.0 | standard |
| 7.63134 | 0.444736 | standard |
| 7.6486 | 0.466956 | standard |
| 8.10019 | 0.466986 | standard |
| 8.11745 | 0.444771 | standard |
| 8.44055 | 0.500178 | standard |
| 4.27403 | 1.0 | standard |
| 7.6328 | 0.446251 | standard |
| 7.64724 | 0.464776 | standard |
| 8.10155 | 0.464843 | standard |
| 8.11599 | 0.44434 | standard |
| 8.44055 | 0.500124 | standard |
| 4.27403 | 1.0 | standard |
| 7.63388 | 0.452691 | standard |
| 7.64626 | 0.457986 | standard |
| 8.10253 | 0.458001 | standard |
| 8.11491 | 0.452709 | standard |
| 8.44055 | 0.500069 | standard |
| 4.27403 | 1.0 | standard |
| 7.63437 | 0.454525 | standard |
| 7.64588 | 0.457682 | standard |
| 8.10291 | 0.457695 | standard |
| 8.11442 | 0.45454 | standard |
| 8.44055 | 0.50006 | standard |
| 4.27403 | 1.0 | standard |
| 7.63466 | 0.452295 | standard |
| 7.64548 | 0.456916 | standard |
| 8.10331 | 0.456928 | standard |
| 8.11413 | 0.452308 | standard |
| 8.44055 | 0.500053 | standard |
| 4.27403 | 1.0 | standard |
| 7.63534 | 0.45297 | standard |
| 7.6449 | 0.45703 | standard |
| 8.1039 | 0.45704 | standard |
| 8.11345 | 0.452981 | standard |
| 8.44055 | 0.500041 | standard |
| 4.27403 | 1.0 | standard |
| 7.63553 | 0.456382 | standard |
| 7.6446 | 0.456101 | standard |
| 8.10408 | 0.453834 | standard |
| 8.11326 | 0.453056 | standard |
| 8.44055 | 0.500037 | standard |
| 4.27403 | 1.0 | standard |
| 7.63583 | 0.456784 | standard |
| 7.64441 | 0.454053 | standard |
| 8.10439 | 0.457401 | standard |
| 8.11296 | 0.456711 | standard |
| 8.44055 | 0.500033 | standard |
| 4.27403 | 1.0 | standard |
| 7.6368 | 0.453151 | standard |
| 7.64343 | 0.453676 | standard |
| 8.10536 | 0.453701 | standard |
| 8.11199 | 0.454569 | standard |
| 8.44055 | 0.50002 | standard |