1-{2-[4-(Trifluoromethyl)phenyl]-1,3-thiazol-4-yl}ethan-1-one
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02946 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H8F3NOS/c1-7(17)10-6-18-11(16-10)8-2-4-9(5-3-8)12(13,14)15/h2-6H,1H3 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1-{2-[4-(Trifluoromethyl)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
| 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | |
|---|---|---|---|---|---|---|---|---|
| 19 | 2.708 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 2.708 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 2.708 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 8.166 | 1.5 | 8.429 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 8.166 | 0 | 8.429 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 7.89 | 1.5 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 7.89 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.611 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.70798 | 1.0 | standard |
| 7.88328 | 0.270393 | standard |
| 7.89725 | 0.297009 | standard |
| 8.15971 | 0.297012 | standard |
| 8.17368 | 0.270396 | standard |
| 8.61066 | 0.333335 | standard |
| 2.70798 | 1.0 | standard |
| 7.74778 | 0.11771 | standard |
| 7.96254 | 0.481261 | standard |
| 8.09442 | 0.481559 | standard |
| 8.30924 | 0.1197 | standard |
| 8.61065 | 0.336301 | standard |
| 2.70798 | 1.0 | standard |
| 7.80303 | 0.159543 | standard |
| 7.94441 | 0.415787 | standard |
| 8.11256 | 0.415955 | standard |
| 8.25394 | 0.160125 | standard |
| 8.61065 | 0.334625 | standard |
| 2.70798 | 1.0 | standard |
| 7.8281 | 0.185762 | standard |
| 7.93352 | 0.382997 | standard |
| 8.12344 | 0.383134 | standard |
| 8.22887 | 0.185984 | standard |
| 8.61065 | 0.334048 | standard |
| 2.70798 | 1.0 | standard |
| 7.83601 | 0.195665 | standard |
| 7.92958 | 0.371356 | standard |
| 8.12739 | 0.371453 | standard |
| 8.22095 | 0.195862 | standard |
| 8.61066 | 0.333938 | standard |
| 2.70798 | 1.0 | standard |
| 7.84212 | 0.203822 | standard |
| 7.92624 | 0.362578 | standard |
| 8.13073 | 0.362659 | standard |
| 8.21485 | 0.203974 | standard |
| 8.61065 | 0.333784 | standard |
| 2.70798 | 1.0 | standard |
| 7.8679 | 0.242385 | standard |
| 7.90978 | 0.324262 | standard |
| 8.14718 | 0.324285 | standard |
| 8.18906 | 0.242416 | standard |
| 8.61066 | 0.333451 | standard |
| 2.70798 | 1.0 | standard |
| 7.87581 | 0.255656 | standard |
| 7.90364 | 0.311152 | standard |
| 8.15332 | 0.311162 | standard |
| 8.18116 | 0.255669 | standard |
| 8.61066 | 0.333256 | standard |
| 2.70798 | 1.0 | standard |
| 7.87954 | 0.262147 | standard |
| 7.90049 | 0.305138 | standard |
| 8.15647 | 0.305144 | standard |
| 8.17742 | 0.262155 | standard |
| 8.61066 | 0.333365 | standard |
| 2.70798 | 1.0 | standard |
| 7.88181 | 0.267908 | standard |
| 7.89853 | 0.29984 | standard |
| 8.15844 | 0.299844 | standard |
| 8.17515 | 0.267913 | standard |
| 8.61066 | 0.333336 | standard |
| 2.70798 | 1.0 | standard |
| 7.88328 | 0.270332 | standard |
| 7.89725 | 0.296917 | standard |
| 8.15971 | 0.296915 | standard |
| 8.17368 | 0.270337 | standard |
| 8.61066 | 0.333251 | standard |
| 2.70798 | 1.0 | standard |
| 7.88437 | 0.27426 | standard |
| 7.89627 | 0.292939 | standard |
| 8.1607 | 0.292921 | standard |
| 8.17259 | 0.275816 | standard |
| 8.61066 | 0.333423 | standard |
| 2.70798 | 1.0 | standard |
| 7.88476 | 0.274626 | standard |
| 7.89587 | 0.29341 | standard |
| 8.16109 | 0.291693 | standard |
| 8.1722 | 0.27465 | standard |
| 8.61066 | 0.333412 | standard |
| 2.70798 | 1.0 | standard |
| 7.88516 | 0.278313 | standard |
| 7.89558 | 0.289525 | standard |
| 8.16138 | 0.289505 | standard |
| 8.17184 | 0.277489 | standard |
| 8.61066 | 0.333385 | standard |
| 2.70798 | 1.0 | standard |
| 7.88574 | 0.279679 | standard |
| 7.89499 | 0.287371 | standard |
| 8.16198 | 0.287371 | standard |
| 8.17122 | 0.279681 | standard |
| 8.61066 | 0.333416 | standard |
| 2.70798 | 1.0 | standard |
| 7.88594 | 0.28078 | standard |
| 7.89479 | 0.288127 | standard |
| 8.16217 | 0.286091 | standard |
| 8.17102 | 0.280809 | standard |
| 8.61066 | 0.33338 | standard |
| 2.70798 | 1.0 | standard |
| 7.88624 | 0.281362 | standard |
| 7.8946 | 0.28663 | standard |
| 8.16247 | 0.28829 | standard |
| 8.17083 | 0.279663 | standard |
| 8.61066 | 0.333376 | standard |
| 2.70798 | 1.0 | standard |
| 7.88722 | 0.284778 | standard |
| 7.89361 | 0.283223 | standard |
| 8.16335 | 0.283224 | standard |
| 8.16974 | 0.284778 | standard |
| 8.61066 | 0.333354 | standard |