Methyl 2-(trifluoromethoxy)benzoate
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03189 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H7F3O3/c1-14-8(13)6-4-2-3-5-7(6)15-9(10,11)12/h2-5H,1H3 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Methyl 2-(trifluoromethoxy)benzoate | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 16 | 17 | 18 | 19 | 20 | 21 | 22 | |
|---|---|---|---|---|---|---|---|
| 16 | 3.692 | -14.0 | -14.0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 3.692 | -14.0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 3.692 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 7.517 | 7.11 | 8.492 | 0 |
| 20 | 0 | 0 | 0 | 0 | 7.325 | 0 | 8.492 |
| 21 | 0 | 0 | 0 | 0 | 0 | 7.426 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 7.441 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.6924 | 1.0 | standard |
| 7.31184 | 0.0855182 | standard |
| 7.3247 | 0.164532 | standard |
| 7.33735 | 0.115976 | standard |
| 7.41814 | 0.167558 | standard |
| 7.43319 | 0.368467 | standard |
| 7.44829 | 0.172878 | standard |
| 7.50512 | 0.119784 | standard |
| 7.51771 | 0.164611 | standard |
| 7.53063 | 0.083515 | standard |
| 3.6924 | 0.995372 | standard |
| 7.42811 | 1.0 | standard |
| 3.6924 | 1.0 | standard |
| 7.43798 | 0.755528 | standard |
| 3.6924 | 1.0 | standard |
| 7.44978 | 0.604411 | standard |
| 3.6924 | 1.0 | standard |
| 7.41913 | 0.507397 | standard |
| 7.45149 | 0.55213 | standard |
| 3.6924 | 1.0 | standard |
| 7.2466 | 0.0561631 | standard |
| 7.38278 | 0.365627 | standard |
| 7.41893 | 0.463951 | standard |
| 7.45108 | 0.506405 | standard |
| 3.6924 | 1.0 | standard |
| 7.28338 | 0.0672844 | standard |
| 7.3219 | 0.15377 | standard |
| 7.35727 | 0.166785 | standard |
| 7.42546 | 0.333836 | standard |
| 7.4406 | 0.345787 | standard |
| 7.46436 | 0.215379 | standard |
| 7.48482 | 0.208764 | standard |
| 7.52059 | 0.158469 | standard |
| 7.55984 | 0.0647083 | standard |
| 3.6924 | 1.0 | standard |
| 7.29782 | 0.0751961 | standard |
| 7.32347 | 0.158881 | standard |
| 7.34803 | 0.137393 | standard |
| 7.41042 | 0.168357 | standard |
| 7.4352 | 0.340383 | standard |
| 7.45582 | 0.182007 | standard |
| 7.4947 | 0.150199 | standard |
| 7.51902 | 0.160062 | standard |
| 7.54497 | 0.0723278 | standard |
| 3.6924 | 1.0 | standard |
| 7.30491 | 0.0804696 | standard |
| 7.32413 | 0.162345 | standard |
| 7.3429 | 0.126462 | standard |
| 7.41427 | 0.168088 | standard |
| 7.4332 | 0.388185 | standard |
| 7.45205 | 0.176734 | standard |
| 7.49975 | 0.13346 | standard |
| 7.51828 | 0.162465 | standard |
| 7.53776 | 0.077748 | standard |
| 3.6924 | 1.0 | standard |
| 7.30907 | 0.0833897 | standard |
| 7.32451 | 0.163893 | standard |
| 7.3396 | 0.119987 | standard |
| 7.4166 | 0.167702 | standard |
| 7.43319 | 0.409733 | standard |
| 7.4498 | 0.174311 | standard |
| 7.50292 | 0.125014 | standard |
| 7.51792 | 0.164134 | standard |
| 7.53344 | 0.0811335 | standard |
| 3.6924 | 1.0 | standard |
| 7.31184 | 0.0855182 | standard |
| 7.3247 | 0.164532 | standard |
| 7.33735 | 0.115977 | standard |
| 7.41814 | 0.167558 | standard |
| 7.43319 | 0.368469 | standard |
| 7.44829 | 0.172879 | standard |
| 7.50512 | 0.119785 | standard |
| 7.51771 | 0.164612 | standard |
| 7.53063 | 0.083516 | standard |
| 3.6924 | 1.0 | standard |
| 7.31378 | 0.087067 | standard |
| 7.32484 | 0.164655 | standard |
| 7.33568 | 0.113239 | standard |
| 7.41924 | 0.167742 | standard |
| 7.43238 | 0.290062 | standard |
| 7.43373 | 0.288848 | standard |
| 7.44719 | 0.172373 | standard |
| 7.50674 | 0.116263 | standard |
| 7.51757 | 0.165319 | standard |
| 7.52864 | 0.0853323 | standard |
| 3.6924 | 1.0 | standard |
| 7.31456 | 0.0879358 | standard |
| 7.32485 | 0.164749 | standard |
| 7.33499 | 0.112101 | standard |
| 7.41967 | 0.167855 | standard |
| 7.43144 | 0.261966 | standard |
| 7.435 | 0.259412 | standard |
| 7.44676 | 0.172165 | standard |
| 7.50743 | 0.114934 | standard |
| 7.51754 | 0.164763 | standard |
| 7.52786 | 0.0862444 | standard |
| 3.6924 | 1.0 | standard |
| 7.31524 | 0.0886676 | standard |
| 7.32489 | 0.164469 | standard |
| 7.3344 | 0.11082 | standard |
| 7.42006 | 0.168098 | standard |
| 7.43086 | 0.243029 | standard |
| 7.43561 | 0.240206 | standard |
| 7.44643 | 0.172031 | standard |
| 7.50802 | 0.113426 | standard |
| 7.5175 | 0.164489 | standard |
| 7.52718 | 0.087056 | standard |
| 3.6924 | 1.0 | standard |
| 7.31641 | 0.0897215 | standard |
| 7.32497 | 0.164688 | standard |
| 7.33342 | 0.109397 | standard |
| 7.42069 | 0.168632 | standard |
| 7.43014 | 0.223054 | standard |
| 7.43629 | 0.220134 | standard |
| 7.44575 | 0.172067 | standard |
| 7.509 | 0.111643 | standard |
| 7.51742 | 0.1647 | standard |
| 7.52601 | 0.0882517 | standard |
| 3.6924 | 1.0 | standard |
| 7.31685 | 0.0899182 | standard |
| 7.32501 | 0.164892 | standard |
| 7.33303 | 0.108738 | standard |
| 7.42098 | 0.168854 | standard |
| 7.4299 | 0.216826 | standard |
| 7.43658 | 0.213809 | standard |
| 7.44555 | 0.17195 | standard |
| 7.50939 | 0.11085 | standard |
| 7.51739 | 0.164962 | standard |
| 7.52552 | 0.0887107 | standard |
| 3.6924 | 1.0 | standard |
| 7.31729 | 0.0905512 | standard |
| 7.32498 | 0.164419 | standard |
| 7.33264 | 0.108084 | standard |
| 7.42122 | 0.168996 | standard |
| 7.42968 | 0.211922 | standard |
| 7.43685 | 0.209239 | standard |
| 7.44526 | 0.172299 | standard |
| 7.50979 | 0.110285 | standard |
| 7.51735 | 0.165417 | standard |
| 7.52514 | 0.0889421 | standard |
| 3.6924 | 1.0 | standard |
| 7.31914 | 0.0929355 | standard |
| 7.32509 | 0.164638 | standard |
| 7.33097 | 0.105155 | standard |
| 7.42224 | 0.170197 | standard |
| 7.42874 | 0.197415 | standard |
| 7.43779 | 0.195171 | standard |
| 7.44429 | 0.172548 | standard |
| 7.51145 | 0.106603 | standard |
| 7.51732 | 0.164658 | standard |
| 7.52328 | 0.091853 | standard |