6-Methyl-4-piperazino-2-(trifluoromethyl)quinoline
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.06356 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C15H16F3N3/c1-10-2-3-12-11(8-10)13(21-6-4-19-5-7-21)9-14(20-12)15(16,17)18/h2-3,8-9,19H,4-7H2,1H3 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 6-Methyl-4-piperazino-2-(trifluoromethyl)quinoline | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 22 | 2.587 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 2.587 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 2.587 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 7.777 | 9.391 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.594 | 0 |
| 26 | 0 | 0 | 0 | 0 | 7.995 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 3.597 | -14.0 | 0 | 0 | 5.56 | 5.56 | 0 | 0 | 0 | 0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 3.597 | 0 | 0 | 5.56 | 5.56 | 0 | 0 | 0 | 0 |
| 29 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.597 | -14.0 | 0 | 0 | 5.56 | 5.56 | 0 | 0 |
| 30 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.597 | 0 | 0 | 5.56 | 5.56 | 0 | 0 |
| 31 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.597 | -14.0 | 0 | 0 | 0 | 0 |
| 32 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.597 | 0 | 0 | 0 | 0 |
| 33 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.597 | -14.0 | 0 | 0 |
| 34 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.597 | 0 | 0 |
| 35 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.915 | 0 |
| 36 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.46 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.58657 | 0.375074 | standard |
| 3.59669 | 1.0 | standard |
| 7.4597 | 0.125032 | standard |
| 7.76834 | 0.0383783 | standard |
| 7.77049 | 0.0385766 | standard |
| 7.78403 | 0.0448021 | standard |
| 7.78602 | 0.044852 | standard |
| 7.91354 | 0.0813437 | standard |
| 7.91569 | 0.081134 | standard |
| 7.98777 | 0.0677161 | standard |
| 8.00343 | 0.0588381 | standard |
| 2.58658 | 0.377072 | standard |
| 3.59669 | 1.0 | standard |
| 7.45972 | 0.12707 | standard |
| 7.59533 | 0.0173001 | standard |
| 7.62073 | 0.0174211 | standard |
| 7.85963 | 0.127437 | standard |
| 7.9247 | 0.194251 | standard |
| 8.16248 | 0.0191901 | standard |
| 2.58657 | 0.376207 | standard |
| 3.59669 | 1.0 | standard |
| 7.4597 | 0.125975 | standard |
| 7.66724 | 0.0194971 | standard |
| 7.68341 | 0.0211771 | standard |
| 7.83978 | 0.083914 | standard |
| 7.90847 | 0.117508 | standard |
| 7.93837 | 0.142148 | standard |
| 8.09821 | 0.0282871 | standard |
| 2.58657 | 0.376299 | standard |
| 3.59669 | 1.0 | standard |
| 7.4597 | 0.125615 | standard |
| 7.69779 | 0.0228941 | standard |
| 7.71138 | 0.0250333 | standard |
| 7.82846 | 0.070499 | standard |
| 7.90804 | 0.0994001 | standard |
| 7.92255 | 0.0942295 | standard |
| 7.95102 | 0.107312 | standard |
| 8.06855 | 0.0348236 | standard |
| 2.58657 | 0.376062 | standard |
| 3.59669 | 1.0 | standard |
| 7.4597 | 0.125605 | standard |
| 7.70771 | 0.0244081 | standard |
| 7.72006 | 0.02657 | standard |
| 7.82426 | 0.0667547 | standard |
| 7.90844 | 0.0954023 | standard |
| 7.92096 | 0.0884364 | standard |
| 7.9549 | 0.0996549 | standard |
| 8.05913 | 0.0372146 | standard |
| 2.58657 | 0.376022 | standard |
| 3.59669 | 1.0 | standard |
| 7.4597 | 0.125542 | standard |
| 7.71545 | 0.0256751 | standard |
| 7.72686 | 0.0278574 | standard |
| 7.80973 | 0.056191 | standard |
| 7.82065 | 0.0639201 | standard |
| 7.90884 | 0.0926416 | standard |
| 7.92025 | 0.0851602 | standard |
| 7.95806 | 0.0946252 | standard |
| 8.0518 | 0.0392276 | standard |
| 2.58657 | 0.374961 | standard |
| 3.59669 | 1.0 | standard |
| 7.4597 | 0.125033 | standard |
| 7.74854 | 0.032568 | standard |
| 7.75466 | 0.0341883 | standard |
| 7.79533 | 0.0488311 | standard |
| 7.80159 | 0.051818 | standard |
| 7.91146 | 0.0848183 | standard |
| 7.91772 | 0.0804227 | standard |
| 7.97432 | 0.077337 | standard |
| 8.02123 | 0.0506948 | standard |
| 2.58657 | 0.37504 | standard |
| 3.59669 | 1.0 | standard |
| 7.4597 | 0.125043 | standard |
| 7.75866 | 0.0354733 | standard |
| 7.7628 | 0.0364681 | standard |
| 7.78987 | 0.0463224 | standard |
| 7.79417 | 0.0479413 | standard |
| 7.91249 | 0.0831271 | standard |
| 7.9167 | 0.0806067 | standard |
| 7.98078 | 0.0723963 | standard |
| 8.01206 | 0.0546712 | standard |
| 2.58657 | 0.375059 | standard |
| 3.59669 | 1.0 | standard |
| 7.4597 | 0.125045 | standard |
| 7.76354 | 0.0369601 | standard |
| 7.76669 | 0.0375564 | standard |
| 7.78704 | 0.0454915 | standard |
| 7.79019 | 0.046246 | standard |
| 7.91301 | 0.0820129 | standard |
| 7.91623 | 0.0807307 | standard |
| 7.9842 | 0.07004 | standard |
| 8.0077 | 0.0567281 | standard |
| 2.58657 | 0.375072 | standard |
| 3.59669 | 1.0 | standard |
| 7.4597 | 0.125037 | standard |
| 7.76643 | 0.0378965 | standard |
| 7.76894 | 0.0382915 | standard |
| 7.78514 | 0.0443384 | standard |
| 7.7878 | 0.0446251 | standard |
| 7.91329 | 0.0815258 | standard |
| 7.91588 | 0.0808407 | standard |
| 7.98628 | 0.0686391 | standard |
| 8.00512 | 0.0579841 | standard |
| 2.58657 | 0.375074 | standard |
| 3.59669 | 1.0 | standard |
| 7.4597 | 0.125032 | standard |
| 7.76834 | 0.0383794 | standard |
| 7.77049 | 0.0385765 | standard |
| 7.78403 | 0.0448021 | standard |
| 7.78602 | 0.044852 | standard |
| 7.91354 | 0.0813439 | standard |
| 7.91569 | 0.0811341 | standard |
| 7.98777 | 0.0677161 | standard |
| 8.00343 | 0.0588381 | standard |
| 2.58657 | 0.37507 | standard |
| 3.59669 | 1.0 | standard |
| 7.4597 | 0.125027 | standard |
| 7.76969 | 0.0388702 | standard |
| 7.77151 | 0.0390686 | standard |
| 7.78307 | 0.0439706 | standard |
| 7.78489 | 0.0437971 | standard |
| 7.91371 | 0.0814065 | standard |
| 7.91552 | 0.0814082 | standard |
| 7.98876 | 0.0670581 | standard |
| 8.00224 | 0.0594431 | standard |
| 2.58657 | 0.375065 | standard |
| 3.59669 | 1.0 | standard |
| 7.4597 | 0.125025 | standard |
| 7.77016 | 0.0386713 | standard |
| 7.77194 | 0.038877 | standard |
| 7.78277 | 0.0441563 | standard |
| 7.7844 | 0.04399 | standard |
| 7.9138 | 0.082082 | standard |
| 7.91543 | 0.0820829 | standard |
| 7.98925 | 0.0668071 | standard |
| 8.00175 | 0.0597011 | standard |
| 2.58657 | 0.375062 | standard |
| 3.59669 | 1.0 | standard |
| 7.4597 | 0.125023 | standard |
| 7.77066 | 0.0392516 | standard |
| 7.77223 | 0.0394442 | standard |
| 7.78246 | 0.0437464 | standard |
| 7.78402 | 0.0435746 | standard |
| 7.91378 | 0.0815818 | standard |
| 7.91535 | 0.0815819 | standard |
| 7.98955 | 0.0665701 | standard |
| 8.00135 | 0.0599061 | standard |
| 2.58657 | 0.375063 | standard |
| 3.59669 | 1.0 | standard |
| 7.4597 | 0.12502 | standard |
| 7.77143 | 0.0394672 | standard |
| 7.77285 | 0.0396688 | standard |
| 7.78183 | 0.0431578 | standard |
| 7.78326 | 0.0429729 | standard |
| 7.91385 | 0.0811836 | standard |
| 7.91528 | 0.0811847 | standard |
| 7.99025 | 0.0659521 | standard |
| 8.00066 | 0.0605231 | standard |
| 2.58657 | 0.375059 | standard |
| 3.59669 | 1.0 | standard |
| 7.4597 | 0.125019 | standard |
| 7.77181 | 0.0396064 | standard |
| 7.77316 | 0.0398111 | standard |
| 7.78163 | 0.0431195 | standard |
| 7.78297 | 0.0429317 | standard |
| 7.91394 | 0.08127 | standard |
| 7.91529 | 0.0812711 | standard |
| 7.99044 | 0.0657991 | standard |
| 8.00036 | 0.0606561 | standard |
| 2.58657 | 0.375056 | standard |
| 3.59669 | 1.0 | standard |
| 7.4597 | 0.125018 | standard |
| 7.77211 | 0.039826 | standard |
| 7.77336 | 0.0400275 | standard |
| 7.78142 | 0.0431812 | standard |
| 7.78268 | 0.0429957 | standard |
| 7.91394 | 0.0815499 | standard |
| 7.91519 | 0.0815501 | standard |
| 7.99074 | 0.0656821 | standard |
| 8.00006 | 0.0607971 | standard |
| 2.58657 | 0.375007 | standard |
| 3.59669 | 1.0 | standard |
| 7.4597 | 0.125022 | standard |
| 7.77337 | 0.0409187 | standard |
| 7.77428 | 0.041103 | standard |
| 7.7806 | 0.0428877 | standard |
| 7.78152 | 0.042712 | standard |
| 7.91411 | 0.0823738 | standard |
| 7.91502 | 0.0823749 | standard |
| 7.99173 | 0.0645871 | standard |
| 7.99897 | 0.0618531 | standard |