5-(Ethylthio)-3-(trifluoromethyl)-1H-1,2,4-triazole
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02036 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C5H6F3N3S/c1-2-12-4-9-3(10-11-4)5(6,7)8/h2H2,1H3,(H,9,10,11) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 5-(Ethylthio)-3-(trifluoromethyl)-1H-1,2,4-triazole | 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 | |
|---|---|---|---|---|---|
| 13 | 1.25 | -14.0 | -14.0 | 7.703 | 7.703 |
| 14 | 0 | 1.25 | -14.0 | 7.703 | 7.703 |
| 15 | 0 | 0 | 1.25 | 7.703 | 7.703 |
| 16 | 0 | 0 | 0 | 3.027 | -14.0 |
| 17 | 0 | 0 | 0 | 0 | 3.027 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.23735 | 0.509438 | standard |
| 1.25014 | 1.0 | standard |
| 1.26295 | 0.509916 | standard |
| 3.00813 | 0.173882 | standard |
| 3.02096 | 0.502351 | standard |
| 3.0338 | 0.502207 | standard |
| 3.04664 | 0.174315 | standard |
| 1.05138 | 0.388687 | standard |
| 1.24235 | 1.0 | standard |
| 1.42941 | 0.618546 | standard |
| 2.75514 | 0.218134 | standard |
| 2.93952 | 0.513693 | standard |
| 3.13249 | 0.428277 | standard |
| 3.31946 | 0.115522 | standard |
| 1.11826 | 0.423105 | standard |
| 1.2458 | 1.0 | standard |
| 1.37314 | 0.5714 | standard |
| 2.84261 | 0.203402 | standard |
| 2.96853 | 0.505318 | standard |
| 3.09642 | 0.444326 | standard |
| 3.22542 | 0.133131 | standard |
| 1.15169 | 0.444579 | standard |
| 1.24761 | 1.00001 | standard |
| 1.34352 | 0.554687 | standard |
| 2.88722 | 0.196614 | standard |
| 2.98268 | 0.507523 | standard |
| 3.07862 | 0.458004 | standard |
| 3.17511 | 0.143607 | standard |
| 1.1628 | 0.453979 | standard |
| 1.24814 | 1.0 | standard |
| 1.33347 | 0.551764 | standard |
| 2.90238 | 0.195283 | standard |
| 2.98739 | 0.50524 | standard |
| 3.07272 | 0.464692 | standard |
| 3.15836 | 0.14781 | standard |
| 1.1717 | 0.459711 | standard |
| 1.2485 | 1.00002 | standard |
| 1.32539 | 0.54428 | standard |
| 2.91452 | 0.192748 | standard |
| 2.99119 | 0.508153 | standard |
| 3.06799 | 0.469963 | standard |
| 3.14506 | 0.149845 | standard |
| 1.21128 | 0.490328 | standard |
| 1.24974 | 1.0 | standard |
| 1.28824 | 0.526045 | standard |
| 2.97021 | 0.184516 | standard |
| 3.00866 | 0.506046 | standard |
| 3.04717 | 0.494101 | standard |
| 3.08564 | 0.163581 | standard |
| 1.22437 | 0.504321 | standard |
| 1.24999 | 1.00021 | standard |
| 1.27563 | 0.512064 | standard |
| 2.9891 | 0.177096 | standard |
| 3.01475 | 0.498856 | standard |
| 3.04041 | 0.503818 | standard |
| 3.06606 | 0.170492 | standard |
| 1.23081 | 0.509544 | standard |
| 1.25004 | 1.0 | standard |
| 1.26934 | 0.508511 | standard |
| 2.99856 | 0.174141 | standard |
| 3.01782 | 0.498652 | standard |
| 3.03712 | 0.505069 | standard |
| 3.05635 | 0.174238 | standard |
| 1.23473 | 0.509614 | standard |
| 1.25009 | 1.0006 | standard |
| 1.2655 | 0.510386 | standard |
| 3.00426 | 0.17429 | standard |
| 3.01969 | 0.501004 | standard |
| 3.03511 | 0.504917 | standard |
| 3.05045 | 0.174441 | standard |
| 1.23735 | 0.509439 | standard |
| 1.25014 | 1.0 | standard |
| 1.26295 | 0.509917 | standard |
| 3.00813 | 0.173883 | standard |
| 3.02096 | 0.502352 | standard |
| 3.0338 | 0.502209 | standard |
| 3.04664 | 0.174316 | standard |
| 1.23916 | 0.510643 | standard |
| 1.25014 | 1.0 | standard |
| 1.26114 | 0.509836 | standard |
| 3.01085 | 0.174585 | standard |
| 3.02184 | 0.503699 | standard |
| 3.03284 | 0.503685 | standard |
| 3.04386 | 0.174531 | standard |
| 1.2399 | 0.511151 | standard |
| 1.25014 | 1.0 | standard |
| 1.26042 | 0.510993 | standard |
| 3.01194 | 0.174682 | standard |
| 3.02223 | 0.504189 | standard |
| 3.03248 | 0.504189 | standard |
| 3.04277 | 0.174682 | standard |
| 1.24055 | 0.509685 | standard |
| 1.25014 | 1.0 | standard |
| 1.25978 | 0.50958 | standard |
| 3.01294 | 0.174265 | standard |
| 3.02253 | 0.502733 | standard |
| 3.03215 | 0.502601 | standard |
| 3.04178 | 0.174202 | standard |
| 1.24161 | 0.510346 | standard |
| 1.25014 | 1.0 | standard |
| 1.25874 | 0.509328 | standard |
| 3.01452 | 0.174181 | standard |
| 3.02306 | 0.502546 | standard |
| 3.03162 | 0.503405 | standard |
| 3.04019 | 0.17411 | standard |
| 1.24208 | 0.509584 | standard |
| 1.25014 | 1.0 | standard |
| 1.25827 | 0.510108 | standard |
| 3.01517 | 0.174419 | standard |
| 3.02329 | 0.503384 | standard |
| 3.03139 | 0.502415 | standard |
| 3.0395 | 0.174087 | standard |
| 1.24248 | 0.509502 | standard |
| 1.25014 | 1.0 | standard |
| 1.25787 | 0.510101 | standard |
| 3.01576 | 0.174416 | standard |
| 3.02349 | 0.50347 | standard |
| 3.03116 | 0.502405 | standard |
| 3.03886 | 0.174494 | standard |
| 1.24426 | 0.508928 | standard |
| 1.25014 | 1.0 | standard |
| 1.25608 | 0.51006 | standard |
| 3.01844 | 0.174406 | standard |
| 3.02438 | 0.50347 | standard |
| 3.03027 | 0.501647 | standard |
| 3.03618 | 0.174508 | standard |