[2-(Trifluoromethyl)phenyl]methanol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02987 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H7F3O/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4,12H,5H2 | |
| Note 1 | Contaminant @7.66? | |
| Note 2 | 17,18 @3.6? |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| [2-(Trifluoromethyl)phenyl]methanol | 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 | 18 | |
|---|---|---|---|---|---|---|
| 13 | 7.665 | 6.88 | 6.488 | 0 | 0 | 0 |
| 14 | 0 | 7.513 | 0 | 6.488 | 0 | 0 |
| 15 | 0 | 0 | 7.762 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.661 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 3.685 | 11.2 |
| 18 | 0 | 0 | 0 | 0 | 0 | 3.686 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.68536 | 1.0 | standard |
| 7.50147 | 0.113713 | standard |
| 7.51257 | 0.24126 | standard |
| 7.52366 | 0.150516 | standard |
| 7.65534 | 0.336776 | standard |
| 7.66545 | 0.392998 | standard |
| 7.6758 | 0.14515 | standard |
| 7.75687 | 0.280221 | standard |
| 7.76768 | 0.226974 | standard |
| 3.68536 | 1.0 | standard |
| 7.28875 | 0.0217381 | standard |
| 7.63121 | 0.655244 | standard |
| 7.65527 | 0.650494 | standard |
| 7.70546 | 0.582303 | standard |
| 3.68536 | 1.0 | standard |
| 7.37474 | 0.0291561 | standard |
| 7.40212 | 0.0335491 | standard |
| 7.45667 | 0.0701423 | standard |
| 7.54569 | 0.223808 | standard |
| 7.58127 | 0.361099 | standard |
| 7.63338 | 0.487468 | standard |
| 7.65316 | 0.458375 | standard |
| 7.72076 | 0.393176 | standard |
| 7.7548 | 0.331314 | standard |
| 7.81712 | 0.0834751 | standard |
| 3.68536 | 1.0 | standard |
| 7.42404 | 0.0435153 | standard |
| 7.49774 | 0.105753 | standard |
| 7.57446 | 0.261513 | standard |
| 7.63466 | 0.42935 | standard |
| 7.65997 | 0.343768 | standard |
| 7.70658 | 0.233277 | standard |
| 7.73588 | 0.434403 | standard |
| 7.80703 | 0.089324 | standard |
| 3.68536 | 1.0 | standard |
| 7.43188 | 0.0484083 | standard |
| 7.49861 | 0.123175 | standard |
| 7.56714 | 0.217454 | standard |
| 7.59678 | 0.18318 | standard |
| 7.63578 | 0.413314 | standard |
| 7.6611 | 0.320298 | standard |
| 7.70088 | 0.214526 | standard |
| 7.73443 | 0.431595 | standard |
| 7.80392 | 0.0905295 | standard |
| 3.68536 | 1.0 | standard |
| 7.43894 | 0.0536531 | standard |
| 7.49983 | 0.141174 | standard |
| 7.56154 | 0.208947 | standard |
| 7.60268 | 0.169089 | standard |
| 7.63703 | 0.399185 | standard |
| 7.66167 | 0.307114 | standard |
| 7.69705 | 0.208832 | standard |
| 7.73786 | 0.370415 | standard |
| 7.80098 | 0.0977511 | standard |
| 3.68536 | 1.0 | standard |
| 7.47673 | 0.0839057 | standard |
| 7.50927 | 0.219792 | standard |
| 7.54179 | 0.190008 | standard |
| 7.63184 | 0.15939 | standard |
| 7.64656 | 0.338425 | standard |
| 7.66362 | 0.292476 | standard |
| 7.67836 | 0.240535 | standard |
| 7.69659 | 0.167891 | standard |
| 7.7485 | 0.323784 | standard |
| 7.78081 | 0.169177 | standard |
| 3.68536 | 1.0 | standard |
| 7.48929 | 0.0979272 | standard |
| 7.51131 | 0.233592 | standard |
| 7.53328 | 0.170309 | standard |
| 7.64288 | 0.169729 | standard |
| 7.65076 | 0.323592 | standard |
| 7.66429 | 0.296518 | standard |
| 7.67213 | 0.266412 | standard |
| 7.68646 | 0.156822 | standard |
| 7.75236 | 0.30559 | standard |
| 7.77397 | 0.198506 | standard |
| 3.68536 | 1.0 | standard |
| 7.49543 | 0.105552 | standard |
| 7.51205 | 0.238787 | standard |
| 7.52862 | 0.160376 | standard |
| 7.64864 | 0.187299 | standard |
| 7.65306 | 0.318233 | standard |
| 7.66466 | 0.309485 | standard |
| 7.66899 | 0.291717 | standard |
| 7.68118 | 0.151092 | standard |
| 7.75454 | 0.292965 | standard |
| 7.77078 | 0.212798 | standard |
| 3.68536 | 1.0 | standard |
| 7.49904 | 0.110361 | standard |
| 7.51237 | 0.240717 | standard |
| 7.52569 | 0.154408 | standard |
| 7.65445 | 0.322338 | standard |
| 7.66495 | 0.336105 | standard |
| 7.66703 | 0.327416 | standard |
| 7.67792 | 0.147653 | standard |
| 7.75592 | 0.285348 | standard |
| 7.7689 | 0.221469 | standard |
| 3.68536 | 1.0 | standard |
| 7.50147 | 0.113713 | standard |
| 7.51257 | 0.241261 | standard |
| 7.52366 | 0.150517 | standard |
| 7.65534 | 0.336778 | standard |
| 7.66545 | 0.393001 | standard |
| 7.6758 | 0.14515 | standard |
| 7.75687 | 0.280221 | standard |
| 7.76768 | 0.226974 | standard |
| 3.68531 | 1.00119 | standard |
| 7.50315 | 0.116418 | standard |
| 7.51264 | 0.240933 | standard |
| 7.52218 | 0.148029 | standard |
| 7.65607 | 0.362756 | standard |
| 7.6651 | 0.447421 | standard |
| 7.67422 | 0.143764 | standard |
| 7.75757 | 0.278208 | standard |
| 7.76683 | 0.231992 | standard |
| 3.68531 | 1.00136 | standard |
| 7.50385 | 0.117435 | standard |
| 7.5127 | 0.242395 | standard |
| 7.52158 | 0.146976 | standard |
| 7.65637 | 0.376084 | standard |
| 7.66494 | 0.472917 | standard |
| 7.67362 | 0.142985 | standard |
| 7.75785 | 0.277711 | standard |
| 7.76648 | 0.233671 | standard |
| 3.68531 | 1.00154 | standard |
| 7.50439 | 0.118129 | standard |
| 7.51272 | 0.242441 | standard |
| 7.52109 | 0.146001 | standard |
| 7.65667 | 0.39128 | standard |
| 7.6648 | 0.487568 | standard |
| 7.67303 | 0.142056 | standard |
| 7.75809 | 0.276419 | standard |
| 7.76617 | 0.235319 | standard |
| 3.68531 | 1.00194 | standard |
| 7.50533 | 0.1198 | standard |
| 7.51277 | 0.243076 | standard |
| 7.52019 | 0.144515 | standard |
| 7.65725 | 0.395049 | standard |
| 7.66455 | 0.484169 | standard |
| 7.67214 | 0.141446 | standard |
| 7.75853 | 0.275025 | standard |
| 7.7657 | 0.238138 | standard |
| 3.68531 | 1.00215 | standard |
| 7.50578 | 0.120307 | standard |
| 7.51276 | 0.24449 | standard |
| 7.5198 | 0.143922 | standard |
| 7.6575 | 0.385651 | standard |
| 7.66443 | 0.473057 | standard |
| 7.67174 | 0.140988 | standard |
| 7.75867 | 0.272148 | standard |
| 7.76549 | 0.239041 | standard |
| 3.68531 | 1.00238 | standard |
| 7.50612 | 0.121087 | standard |
| 7.51281 | 0.248411 | standard |
| 7.5195 | 0.143358 | standard |
| 7.65772 | 0.377996 | standard |
| 7.66432 | 0.4485 | standard |
| 7.67145 | 0.139775 | standard |
| 7.75885 | 0.272142 | standard |
| 7.76529 | 0.239369 | standard |
| 3.68531 | 1.00393 | standard |
| 7.50771 | 0.123863 | standard |
| 7.51291 | 0.247798 | standard |
| 7.51801 | 0.14128 | standard |
| 7.65831 | 0.3006 | standard |
| 7.6633 | 0.311024 | standard |
| 7.66466 | 0.304318 | standard |
| 7.66987 | 0.139123 | standard |
| 7.75954 | 0.270754 | standard |
| 7.76449 | 0.245492 | standard |