1-[6-(Trifluoromethyl)pyridin-2-yl]piperazine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03423 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H12F3N3/c11-10(12,13)8-2-1-3-9(15-8)16-6-4-14-5-7-16/h1-3,14H,4-7H2 | |
| Note 1 | 18??19 | |
| Note 2 | 24,25,26,27?22,23,20,21 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1-[6-(Trifluoromethyl)pyridin-2-yl]piperazine | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 17 | 7.845 | 8.429 | 8.872 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 7.238 | 1.383 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 7.137 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 3.358 | -14.0 | 0 | 0 | 5.335 | 5.335 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 3.358 | 0 | 0 | 5.335 | 5.335 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 3.358 | -14.0 | 0 | 0 | 5.335 | 5.335 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 3.358 | 0 | 0 | 5.335 | 5.335 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.87 | -14.0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.87 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.87 | -14.0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.87 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.34927 | 0.562433 | standard |
| 3.35795 | 0.998653 | standard |
| 3.36657 | 0.5701 | standard |
| 3.86117 | 0.569176 | standard |
| 3.8698 | 1.00021 | standard |
| 3.87842 | 0.56313 | standard |
| 7.12928 | 0.289746 | standard |
| 7.13072 | 0.295307 | standard |
| 7.14404 | 0.302494 | standard |
| 7.14548 | 0.306708 | standard |
| 7.22968 | 0.294043 | standard |
| 7.23113 | 0.291003 | standard |
| 7.24374 | 0.309059 | standard |
| 7.24517 | 0.302456 | standard |
| 7.83046 | 0.227103 | standard |
| 7.84489 | 0.410474 | standard |
| 7.85931 | 0.20855 | standard |
| 3.35189 | 1.0 | standard |
| 3.46738 | 0.948199 | standard |
| 3.76034 | 0.948073 | standard |
| 3.87591 | 0.999998 | standard |
| 6.99422 | 0.229027 | standard |
| 7.03422 | 0.261077 | standard |
| 7.09742 | 0.249536 | standard |
| 7.13928 | 0.296558 | standard |
| 7.24137 | 0.590397 | standard |
| 7.30991 | 0.628989 | standard |
| 7.66833 | 0.438948 | standard |
| 7.76871 | 0.0807211 | standard |
| 7.87882 | 0.374434 | standard |
| 8.09023 | 0.132704 | standard |
| 3.27007 | 0.461082 | standard |
| 3.35235 | 0.998525 | standard |
| 3.43589 | 0.783844 | standard |
| 3.79191 | 0.784441 | standard |
| 3.87543 | 1.0 | standard |
| 3.95758 | 0.461359 | standard |
| 7.04763 | 0.24431 | standard |
| 7.06813 | 0.272254 | standard |
| 7.18349 | 0.441411 | standard |
| 7.21085 | 0.483793 | standard |
| 7.29011 | 0.470353 | standard |
| 7.71793 | 0.350447 | standard |
| 7.86035 | 0.422891 | standard |
| 8.00276 | 0.152891 | standard |
| 3.29114 | 0.478695 | standard |
| 3.35431 | 0.999405 | standard |
| 3.4182 | 0.712811 | standard |
| 3.8096 | 0.712651 | standard |
| 3.87344 | 1.0 | standard |
| 3.93654 | 0.478746 | standard |
| 7.07233 | 0.252171 | standard |
| 7.08569 | 0.276557 | standard |
| 7.19177 | 0.602884 | standard |
| 7.27877 | 0.408624 | standard |
| 7.74618 | 0.308472 | standard |
| 7.85359 | 0.423818 | standard |
| 7.96093 | 0.164631 | standard |
| 3.29862 | 0.486295 | standard |
| 3.355 | 0.999901 | standard |
| 3.412 | 0.692962 | standard |
| 3.81569 | 0.692686 | standard |
| 3.87276 | 1.0 | standard |
| 3.92918 | 0.486212 | standard |
| 7.08025 | 0.255875 | standard |
| 7.09153 | 0.278552 | standard |
| 7.18881 | 0.617144 | standard |
| 7.27461 | 0.39046 | standard |
| 7.75609 | 0.296125 | standard |
| 7.85175 | 0.422298 | standard |
| 7.94725 | 0.169123 | standard |
| 3.30457 | 0.491785 | standard |
| 3.35554 | 1.0 | standard |
| 3.40697 | 0.676915 | standard |
| 3.82076 | 0.67714 | standard |
| 3.87225 | 0.999241 | standard |
| 3.92319 | 0.492058 | standard |
| 7.08631 | 0.258401 | standard |
| 7.09618 | 0.279678 | standard |
| 7.18529 | 0.615804 | standard |
| 7.27136 | 0.37775 | standard |
| 7.76432 | 0.286418 | standard |
| 7.85041 | 0.420304 | standard |
| 7.93644 | 0.172765 | standard |
| 3.33156 | 0.525224 | standard |
| 3.35737 | 0.999242 | standard |
| 3.38329 | 0.615137 | standard |
| 3.8445 | 0.615474 | standard |
| 3.87038 | 1.00001 | standard |
| 3.89618 | 0.525229 | standard |
| 7.11268 | 0.275789 | standard |
| 7.11706 | 0.288635 | standard |
| 7.15687 | 0.309808 | standard |
| 7.16136 | 0.328552 | standard |
| 7.2133 | 0.286955 | standard |
| 7.218 | 0.277232 | standard |
| 7.25532 | 0.330318 | standard |
| 7.803 | 0.248423 | standard |
| 7.84613 | 0.412207 | standard |
| 7.88935 | 0.192488 | standard |
| 3.3405 | 0.538498 | standard |
| 3.35774 | 0.998852 | standard |
| 3.37503 | 0.596794 | standard |
| 3.85277 | 0.597649 | standard |
| 3.87 | 1.00004 | standard |
| 3.88724 | 0.538979 | standard |
| 7.12093 | 0.280311 | standard |
| 7.12399 | 0.290141 | standard |
| 7.15048 | 0.304314 | standard |
| 7.15354 | 0.315179 | standard |
| 7.22156 | 0.288523 | standard |
| 7.22464 | 0.281833 | standard |
| 7.24965 | 0.317949 | standard |
| 7.25266 | 0.304192 | standard |
| 7.81658 | 0.237417 | standard |
| 7.84534 | 0.410544 | standard |
| 7.87419 | 0.200211 | standard |
| 3.3449 | 0.555373 | standard |
| 3.35785 | 0.998831 | standard |
| 3.37082 | 0.577589 | standard |
| 3.85693 | 0.577329 | standard |
| 3.86989 | 1.00008 | standard |
| 3.88284 | 0.555251 | standard |
| 7.12515 | 0.284329 | standard |
| 7.1274 | 0.292144 | standard |
| 7.14725 | 0.302706 | standard |
| 7.14951 | 0.310099 | standard |
| 7.22567 | 0.290601 | standard |
| 7.22795 | 0.285644 | standard |
| 7.24665 | 0.312795 | standard |
| 7.24889 | 0.302728 | standard |
| 7.82342 | 0.232049 | standard |
| 7.84509 | 0.408708 | standard |
| 7.86665 | 0.204262 | standard |
| 3.34754 | 0.559126 | standard |
| 3.35792 | 0.998467 | standard |
| 3.36826 | 0.574533 | standard |
| 3.85943 | 0.573012 | standard |
| 3.86984 | 1.0 | standard |
| 3.88019 | 0.558133 | standard |
| 7.12775 | 0.291308 | standard |
| 7.12934 | 0.29727 | standard |
| 7.14531 | 0.301403 | standard |
| 7.14712 | 0.306937 | standard |
| 7.22805 | 0.291597 | standard |
| 7.22987 | 0.287711 | standard |
| 7.24488 | 0.309474 | standard |
| 7.24668 | 0.301351 | standard |
| 7.82768 | 0.229101 | standard |
| 7.84494 | 0.412015 | standard |
| 7.86219 | 0.206836 | standard |
| 3.34927 | 0.562245 | standard |
| 3.35795 | 0.99876 | standard |
| 3.36657 | 0.569964 | standard |
| 3.86117 | 0.569183 | standard |
| 3.8698 | 1.00021 | standard |
| 3.87842 | 0.563413 | standard |
| 7.12928 | 0.289751 | standard |
| 7.13072 | 0.295312 | standard |
| 7.14404 | 0.3025 | standard |
| 7.14548 | 0.306713 | standard |
| 7.22968 | 0.294048 | standard |
| 7.23113 | 0.291008 | standard |
| 7.24374 | 0.309064 | standard |
| 7.24517 | 0.302462 | standard |
| 7.83046 | 0.227106 | standard |
| 7.84489 | 0.410479 | standard |
| 7.85931 | 0.208552 | standard |
| 3.35058 | 0.563788 | standard |
| 3.358 | 1.00028 | standard |
| 3.36536 | 0.569345 | standard |
| 3.86237 | 0.568432 | standard |
| 3.8698 | 0.999528 | standard |
| 3.87722 | 0.563915 | standard |
| 7.13045 | 0.296228 | standard |
| 7.13175 | 0.297388 | standard |
| 7.14306 | 0.295096 | standard |
| 7.14436 | 0.298611 | standard |
| 7.23085 | 0.292854 | standard |
| 7.23214 | 0.296406 | standard |
| 7.24278 | 0.304473 | standard |
| 7.24406 | 0.296392 | standard |
| 7.83244 | 0.221968 | standard |
| 7.84484 | 0.406875 | standard |
| 7.85713 | 0.217818 | standard |
| 3.35105 | 0.565766 | standard |
| 3.358 | 0.999755 | standard |
| 3.36483 | 0.568786 | standard |
| 3.86286 | 0.56612 | standard |
| 3.8698 | 1.00032 | standard |
| 3.87663 | 0.568843 | standard |
| 7.13097 | 0.300864 | standard |
| 7.13204 | 0.301884 | standard |
| 7.1427 | 0.29513 | standard |
| 7.14397 | 0.293988 | standard |
| 7.23134 | 0.301416 | standard |
| 7.23242 | 0.302599 | standard |
| 7.24248 | 0.295798 | standard |
| 7.24375 | 0.294447 | standard |
| 7.83324 | 0.21773 | standard |
| 7.84484 | 0.408426 | standard |
| 7.85634 | 0.217825 | standard |
| 3.35149 | 0.566192 | standard |
| 3.358 | 1.00038 | standard |
| 3.36445 | 0.566972 | standard |
| 3.86324 | 0.564303 | standard |
| 3.8698 | 0.999641 | standard |
| 3.87625 | 0.567351 | standard |
| 7.13128 | 0.292777 | standard |
| 7.13251 | 0.293982 | standard |
| 7.14242 | 0.3011 | standard |
| 7.14345 | 0.300096 | standard |
| 7.23171 | 0.300557 | standard |
| 7.23274 | 0.301718 | standard |
| 7.24215 | 0.294607 | standard |
| 7.24338 | 0.293217 | standard |
| 7.83403 | 0.217923 | standard |
| 7.84479 | 0.412641 | standard |
| 7.85565 | 0.217822 | standard |
| 3.35221 | 0.564661 | standard |
| 3.358 | 0.997882 | standard |
| 3.36373 | 0.566476 | standard |
| 3.86402 | 0.566455 | standard |
| 3.86975 | 1.0 | standard |
| 3.87548 | 0.566442 | standard |
| 7.13194 | 0.292116 | standard |
| 7.13304 | 0.293395 | standard |
| 7.1419 | 0.301362 | standard |
| 7.14278 | 0.300403 | standard |
| 7.23238 | 0.300921 | standard |
| 7.23326 | 0.302048 | standard |
| 7.24163 | 0.294096 | standard |
| 7.24272 | 0.29261 | standard |
| 7.83522 | 0.2175 | standard |
| 7.84479 | 0.407848 | standard |
| 7.85436 | 0.2175 | standard |
| 3.3525 | 0.564254 | standard |
| 3.358 | 0.998826 | standard |
| 3.36344 | 0.566344 | standard |
| 3.8643 | 0.56604 | standard |
| 3.86975 | 1.0 | standard |
| 3.87519 | 0.566187 | standard |
| 7.13223 | 0.293652 | standard |
| 7.13324 | 0.294801 | standard |
| 7.1417 | 0.303462 | standard |
| 7.14249 | 0.302569 | standard |
| 7.23261 | 0.294266 | standard |
| 7.23362 | 0.295653 | standard |
| 7.24142 | 0.295635 | standard |
| 7.24243 | 0.294244 | standard |
| 7.83572 | 0.217635 | standard |
| 7.84479 | 0.405947 | standard |
| 7.85386 | 0.217636 | standard |
| 3.35279 | 0.565213 | standard |
| 3.358 | 0.998636 | standard |
| 3.36315 | 0.566968 | standard |
| 3.86454 | 0.565546 | standard |
| 3.86975 | 1.0 | standard |
| 3.8749 | 0.56695 | standard |
| 7.13253 | 0.295893 | standard |
| 7.13344 | 0.29698 | standard |
| 7.14145 | 0.296991 | standard |
| 7.14235 | 0.295908 | standard |
| 7.23281 | 0.296467 | standard |
| 7.23372 | 0.29776 | standard |
| 7.24123 | 0.297744 | standard |
| 7.24213 | 0.296449 | standard |
| 7.83611 | 0.217587 | standard |
| 7.84479 | 0.403677 | standard |
| 7.85346 | 0.217587 | standard |
| 3.354 | 0.565267 | standard |
| 3.358 | 0.997962 | standard |
| 3.362 | 0.565173 | standard |
| 3.86575 | 0.564706 | standard |
| 3.86975 | 1.0 | standard |
| 3.87369 | 0.567775 | standard |
| 7.13366 | 0.293059 | standard |
| 7.13439 | 0.294212 | standard |
| 7.14049 | 0.294218 | standard |
| 7.14122 | 0.293065 | standard |
| 7.23394 | 0.29365 | standard |
| 7.23467 | 0.295035 | standard |
| 7.24037 | 0.295028 | standard |
| 7.2411 | 0.293642 | standard |
| 7.8381 | 0.217583 | standard |
| 7.84474 | 0.401764 | standard |
| 7.85138 | 0.217584 | standard |