2-Methoxy-5-(trifluoromethyl)aniline
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04334 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H8F3NO/c1-13-7-3-2-5(4-6(7)12)8(9,10)11/h2-4H,12H2,1H3 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-Methoxy-5-(trifluoromethyl)aniline | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | 19 | |
|---|---|---|---|---|---|---|
| 14 | 3.909 | -14.0 | -14.0 | 0 | 0 | 0 |
| 15 | 0 | 3.909 | -14.0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 3.909 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 7.173 | 8.011 | 1.497 |
| 18 | 0 | 0 | 0 | 0 | 7.049 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 7.138 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.90952 | 1.0 | standard |
| 7.04213 | 0.152112 | standard |
| 7.05546 | 0.186953 | standard |
| 7.13758 | 0.217231 | standard |
| 7.13936 | 0.2318 | standard |
| 7.16537 | 0.1316 | standard |
| 7.16716 | 0.122893 | standard |
| 7.17876 | 0.106148 | standard |
| 7.18055 | 0.0997824 | standard |
| 3.90952 | 1.0 | standard |
| 6.89121 | 0.0320591 | standard |
| 7.12906 | 0.709093 | standard |
| 7.31543 | 0.0342681 | standard |
| 3.90952 | 1.0 | standard |
| 6.95256 | 0.046242 | standard |
| 7.09182 | 0.327566 | standard |
| 7.13546 | 0.607011 | standard |
| 7.26013 | 0.047716 | standard |
| 3.90952 | 1.0 | standard |
| 6.98246 | 0.0599614 | standard |
| 7.0823 | 0.258114 | standard |
| 7.13894 | 0.563837 | standard |
| 7.23405 | 0.058779 | standard |
| 3.90952 | 1.0 | standard |
| 6.99179 | 0.0672146 | standard |
| 7.07898 | 0.244703 | standard |
| 7.14028 | 0.547263 | standard |
| 7.22563 | 0.0633741 | standard |
| 3.90952 | 1.0 | standard |
| 6.99873 | 0.0737781 | standard |
| 7.07653 | 0.238461 | standard |
| 7.14141 | 0.530119 | standard |
| 7.21922 | 0.0672839 | standard |
| 3.90952 | 1.0 | standard |
| 7.02622 | 0.11765 | standard |
| 7.06578 | 0.217546 | standard |
| 7.14126 | 0.281707 | standard |
| 7.15275 | 0.213612 | standard |
| 7.19298 | 0.089347 | standard |
| 3.90952 | 1.0 | standard |
| 7.0345 | 0.13517 | standard |
| 7.06096 | 0.204453 | standard |
| 7.14031 | 0.247029 | standard |
| 7.15891 | 0.159425 | standard |
| 7.18549 | 0.0974734 | standard |
| 7.18885 | 0.0880075 | standard |
| 3.90952 | 1.0 | standard |
| 7.03841 | 0.144108 | standard |
| 7.05834 | 0.196395 | standard |
| 7.13717 | 0.214447 | standard |
| 7.13983 | 0.237745 | standard |
| 7.16208 | 0.143962 | standard |
| 7.18204 | 0.102422 | standard |
| 7.18457 | 0.0945899 | standard |
| 3.90952 | 1.0 | standard |
| 7.04064 | 0.148844 | standard |
| 7.05665 | 0.190128 | standard |
| 7.1374 | 0.216276 | standard |
| 7.13952 | 0.23375 | standard |
| 7.16402 | 0.13601 | standard |
| 7.16611 | 0.124778 | standard |
| 7.17999 | 0.104353 | standard |
| 7.18212 | 0.0969929 | standard |
| 3.90952 | 1.0 | standard |
| 7.04213 | 0.152099 | standard |
| 7.05546 | 0.18653 | standard |
| 7.13757 | 0.217064 | standard |
| 7.13936 | 0.231402 | standard |
| 7.16537 | 0.131595 | standard |
| 7.16716 | 0.122888 | standard |
| 7.17876 | 0.106026 | standard |
| 7.18055 | 0.0994794 | standard |
| 3.90952 | 1.0 | standard |
| 7.04322 | 0.154479 | standard |
| 7.05462 | 0.184366 | standard |
| 7.13765 | 0.217344 | standard |
| 7.13919 | 0.229884 | standard |
| 7.16645 | 0.129602 | standard |
| 7.16791 | 0.122776 | standard |
| 7.17785 | 0.108093 | standard |
| 7.17931 | 0.10245 | standard |
| 3.90952 | 1.0 | standard |
| 7.04361 | 0.155448 | standard |
| 7.05422 | 0.18334 | standard |
| 7.13767 | 0.217906 | standard |
| 7.1391 | 0.229118 | standard |
| 7.16682 | 0.127583 | standard |
| 7.16826 | 0.121175 | standard |
| 7.17743 | 0.107729 | standard |
| 7.17887 | 0.102278 | standard |
| 3.90952 | 1.0 | standard |
| 7.04396 | 0.155976 | standard |
| 7.05392 | 0.182756 | standard |
| 7.13773 | 0.21723 | standard |
| 7.13912 | 0.22801 | standard |
| 7.1671 | 0.126013 | standard |
| 7.1685 | 0.120006 | standard |
| 7.17712 | 0.107589 | standard |
| 7.17851 | 0.102695 | standard |
| 3.90952 | 1.0 | standard |
| 7.04456 | 0.157303 | standard |
| 7.05343 | 0.181232 | standard |
| 7.13778 | 0.217063 | standard |
| 7.13904 | 0.226648 | standard |
| 7.16768 | 0.124131 | standard |
| 7.16894 | 0.118985 | standard |
| 7.1766 | 0.108027 | standard |
| 7.17786 | 0.103496 | standard |
| 3.90952 | 1.0 | standard |
| 7.0448 | 0.158241 | standard |
| 7.05323 | 0.180516 | standard |
| 7.13794 | 0.224352 | standard |
| 7.13892 | 0.232349 | standard |
| 7.16797 | 0.123654 | standard |
| 7.16915 | 0.118998 | standard |
| 7.17639 | 0.10863 | standard |
| 7.17757 | 0.104282 | standard |
| 3.90952 | 1.0 | standard |
| 7.045 | 0.15876 | standard |
| 7.05303 | 0.179686 | standard |
| 7.13787 | 0.219332 | standard |
| 7.13895 | 0.227403 | standard |
| 7.16814 | 0.121071 | standard |
| 7.16939 | 0.116391 | standard |
| 7.17619 | 0.109341 | standard |
| 7.17728 | 0.105076 | standard |
| 3.90952 | 1.0 | standard |
| 7.04599 | 0.161162 | standard |
| 7.05214 | 0.177501 | standard |
| 7.13804 | 0.22526 | standard |
| 7.13877 | 0.230072 | standard |
| 7.16924 | 0.123326 | standard |
| 7.16997 | 0.120831 | standard |
| 7.17536 | 0.108663 | standard |
| 7.17627 | 0.105718 | standard |