1-{2-[4-(Trifluoromethoxy)phenyl]-1,3-thiazol-4-yl}ethan-1-one
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04289 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H8F3NO2S/c1-7(17)10-6-19-11(16-10)8-2-4-9(5-3-8)18-12(13,14)15/h2-6H,1H3 | |
| Note 1 | 23,24?26,26 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1-{2-[4-(Trifluoromethoxy)phenyl]-1,3-thiazol-4-yl}ethan-1-one | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | |
|---|---|---|---|---|---|---|---|---|
| 20 | 2.693 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 2.693 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 2.693 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 7.488 | 1.5 | 7.452 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 7.488 | 0 | 7.452 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 8.077 | 1.5 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 8.077 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.592 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.6927 | 1.0 | standard |
| 7.48189 | 0.285883 | standard |
| 7.49414 | 0.287142 | standard |
| 8.07125 | 0.28574 | standard |
| 8.08351 | 0.285914 | standard |
| 8.59181 | 0.333356 | standard |
| 2.6927 | 1.0 | standard |
| 7.38107 | 0.203531 | standard |
| 7.56677 | 0.367619 | standard |
| 7.99875 | 0.368077 | standard |
| 8.18433 | 0.204697 | standard |
| 8.5918 | 0.335267 | standard |
| 2.6927 | 1.0 | standard |
| 7.42008 | 0.229937 | standard |
| 7.54333 | 0.341047 | standard |
| 8.02207 | 0.34129 | standard |
| 8.14532 | 0.230424 | standard |
| 8.59181 | 0.334168 | standard |
| 2.6927 | 1.0 | standard |
| 7.43837 | 0.243721 | standard |
| 7.53064 | 0.327896 | standard |
| 8.03476 | 0.327805 | standard |
| 8.12713 | 0.243745 | standard |
| 8.59181 | 0.333794 | standard |
| 2.6927 | 1.0 | standard |
| 7.44425 | 0.24804 | standard |
| 7.52628 | 0.323346 | standard |
| 8.03918 | 0.323329 | standard |
| 8.12121 | 0.248242 | standard |
| 8.59181 | 0.333696 | standard |
| 2.6927 | 1.0 | standard |
| 7.44889 | 0.251882 | standard |
| 7.52264 | 0.319681 | standard |
| 8.04275 | 0.319758 | standard |
| 8.11654 | 0.251927 | standard |
| 8.59181 | 0.333617 | standard |
| 2.6927 | 1.0 | standard |
| 7.4691 | 0.269354 | standard |
| 7.50592 | 0.302337 | standard |
| 8.05948 | 0.302334 | standard |
| 8.09636 | 0.269495 | standard |
| 8.59181 | 0.333294 | standard |
| 2.6927 | 1.0 | standard |
| 7.47558 | 0.27734 | standard |
| 7.50013 | 0.294632 | standard |
| 8.06537 | 0.295243 | standard |
| 8.08989 | 0.277029 | standard |
| 8.59181 | 0.333441 | standard |
| 2.6927 | 1.0 | standard |
| 7.47875 | 0.282941 | standard |
| 7.49719 | 0.288961 | standard |
| 8.06831 | 0.289939 | standard |
| 8.08675 | 0.281987 | standard |
| 8.59181 | 0.33331 | standard |
| 2.6927 | 1.0 | standard |
| 7.48061 | 0.284075 | standard |
| 7.49543 | 0.286456 | standard |
| 8.07007 | 0.287698 | standard |
| 8.08478 | 0.285321 | standard |
| 8.59181 | 0.333354 | standard |
| 2.6927 | 1.0 | standard |
| 7.48189 | 0.285884 | standard |
| 7.49414 | 0.287143 | standard |
| 8.07125 | 0.285741 | standard |
| 8.08351 | 0.285915 | standard |
| 8.59181 | 0.333356 | standard |
| 2.6927 | 1.0 | standard |
| 7.48277 | 0.284824 | standard |
| 7.49337 | 0.285395 | standard |
| 8.07214 | 0.286768 | standard |
| 8.08262 | 0.286558 | standard |
| 8.59181 | 0.333344 | standard |
| 2.6927 | 1.0 | standard |
| 7.48316 | 0.286441 | standard |
| 7.49297 | 0.286561 | standard |
| 8.07242 | 0.284728 | standard |
| 8.08234 | 0.284608 | standard |
| 8.59181 | 0.333341 | standard |
| 2.6927 | 1.0 | standard |
| 7.48346 | 0.286209 | standard |
| 7.49267 | 0.286317 | standard |
| 8.07282 | 0.286455 | standard |
| 8.08194 | 0.286348 | standard |
| 8.59181 | 0.333339 | standard |
| 2.6927 | 1.0 | standard |
| 7.48394 | 0.285031 | standard |
| 7.49219 | 0.28503 | standard |
| 8.07331 | 0.28729 | standard |
| 8.08145 | 0.28729 | standard |
| 8.59181 | 0.333337 | standard |
| 2.6927 | 1.0 | standard |
| 7.48425 | 0.287996 | standard |
| 7.49199 | 0.285416 | standard |
| 8.07351 | 0.28546 | standard |
| 8.08126 | 0.285657 | standard |
| 8.59181 | 0.333236 | standard |
| 2.6927 | 1.0 | standard |
| 7.48444 | 0.28651 | standard |
| 7.49179 | 0.28651 | standard |
| 8.0737 | 0.286511 | standard |
| 8.08106 | 0.286511 | standard |
| 8.59181 | 0.333336 | standard |
| 2.6927 | 1.0 | standard |
| 7.48522 | 0.284041 | standard |
| 7.49091 | 0.28713 | standard |
| 8.07448 | 0.284041 | standard |
| 8.08017 | 0.287131 | standard |
| 8.59181 | 0.333335 | standard |