2-(Ethylthio)nicotinic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04207 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H9NO2S/c1-2-12-7-6(8(10)11)4-3-5-9-7/h3-5H,2H2,1H3,(H,10,11) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-(Ethylthio)nicotinic acid | 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 | 19 | 20 | |
|---|---|---|---|---|---|---|---|---|
| 13 | 1.271 | -14.0 | -14.0 | 7.631 | 7.631 | 0 | 0 | 0 |
| 14 | 0 | 1.271 | -14.0 | 7.631 | 7.631 | 0 | 0 | 0 |
| 15 | 0 | 0 | 1.271 | 7.631 | 7.631 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 3.09 | -14.0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 3.09 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 7.215 | 8.513 | 5.562 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 7.811 | 1.756 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.393 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.25828 | 0.509791 | standard |
| 1.27095 | 1.00005 | standard |
| 1.28365 | 0.510156 | standard |
| 3.07101 | 0.174226 | standard |
| 3.08373 | 0.503144 | standard |
| 3.09644 | 0.502638 | standard |
| 3.10912 | 0.174709 | standard |
| 7.20331 | 0.171856 | standard |
| 7.21257 | 0.187436 | standard |
| 7.21744 | 0.188681 | standard |
| 7.2267 | 0.172848 | standard |
| 7.80251 | 0.212099 | standard |
| 7.80495 | 0.213679 | standard |
| 7.81668 | 0.212507 | standard |
| 7.81912 | 0.210692 | standard |
| 8.38703 | 0.215225 | standard |
| 8.38949 | 0.222104 | standard |
| 8.39618 | 0.220184 | standard |
| 8.39877 | 0.213551 | standard |
| 1.0742 | 0.392015 | standard |
| 1.26323 | 1.0 | standard |
| 1.4491 | 0.612381 | standard |
| 2.821 | 0.21695 | standard |
| 3.00305 | 0.508957 | standard |
| 3.19408 | 0.429742 | standard |
| 3.38036 | 0.117337 | standard |
| 7.019 | 0.126659 | standard |
| 7.15441 | 0.166848 | standard |
| 7.23154 | 0.24969 | standard |
| 7.36624 | 0.303761 | standard |
| 7.70107 | 0.298114 | standard |
| 7.744 | 0.344566 | standard |
| 7.9129 | 0.167917 | standard |
| 7.95617 | 0.161799 | standard |
| 8.30865 | 0.286836 | standard |
| 8.35205 | 0.266783 | standard |
| 8.44239 | 0.237003 | standard |
| 8.48593 | 0.21116 | standard |
| 1.14038 | 0.427073 | standard |
| 1.26679 | 1.0 | standard |
| 1.39299 | 0.570172 | standard |
| 2.90685 | 0.202701 | standard |
| 3.0318 | 0.504879 | standard |
| 3.15843 | 0.447 | standard |
| 3.28613 | 0.134879 | standard |
| 7.08841 | 0.136453 | standard |
| 7.18025 | 0.171768 | standard |
| 7.23002 | 0.223788 | standard |
| 7.32143 | 0.246596 | standard |
| 7.73473 | 0.263427 | standard |
| 7.76147 | 0.287117 | standard |
| 7.87611 | 0.176261 | standard |
| 7.90297 | 0.173619 | standard |
| 8.33591 | 0.253065 | standard |
| 8.36296 | 0.245355 | standard |
| 8.42661 | 0.224625 | standard |
| 8.45379 | 0.2084 | standard |
| 1.1735 | 0.447326 | standard |
| 1.26853 | 1.00001 | standard |
| 1.36356 | 0.553834 | standard |
| 2.95114 | 0.196283 | standard |
| 3.04572 | 0.508046 | standard |
| 3.14077 | 0.46077 | standard |
| 3.23637 | 0.145011 | standard |
| 7.12178 | 0.142922 | standard |
| 7.19107 | 0.173278 | standard |
| 7.22787 | 0.212682 | standard |
| 7.29696 | 0.222707 | standard |
| 7.75247 | 0.248614 | standard |
| 7.77204 | 0.262229 | standard |
| 7.8586 | 0.183009 | standard |
| 7.87821 | 0.180473 | standard |
| 8.34979 | 0.238392 | standard |
| 8.36954 | 0.237207 | standard |
| 8.4183 | 0.219936 | standard |
| 8.43807 | 0.208772 | standard |
| 1.18451 | 0.455996 | standard |
| 1.26904 | 1.00001 | standard |
| 1.35359 | 0.547969 | standard |
| 2.96611 | 0.194615 | standard |
| 3.05042 | 0.507666 | standard |
| 3.13491 | 0.466672 | standard |
| 3.21976 | 0.14848 | standard |
| 7.13268 | 0.145276 | standard |
| 7.19438 | 0.17563 | standard |
| 7.22698 | 0.209044 | standard |
| 7.28843 | 0.215837 | standard |
| 7.75853 | 0.24345 | standard |
| 7.77583 | 0.254834 | standard |
| 7.85293 | 0.185884 | standard |
| 7.87013 | 0.18371 | standard |
| 8.35451 | 0.23422 | standard |
| 8.37197 | 0.234197 | standard |
| 8.41553 | 0.219357 | standard |
| 8.433 | 0.209051 | standard |
| 1.19329 | 0.461569 | standard |
| 1.26941 | 1.00001 | standard |
| 1.34552 | 0.543353 | standard |
| 2.9782 | 0.192461 | standard |
| 3.05418 | 0.508288 | standard |
| 3.13029 | 0.470897 | standard |
| 3.20661 | 0.151278 | standard |
| 7.1413 | 0.148499 | standard |
| 7.19681 | 0.175328 | standard |
| 7.22611 | 0.207739 | standard |
| 7.28159 | 0.209795 | standard |
| 7.76342 | 0.239993 | standard |
| 7.77888 | 0.248217 | standard |
| 7.84844 | 0.187951 | standard |
| 7.86391 | 0.185503 | standard |
| 8.3583 | 0.228915 | standard |
| 8.37389 | 0.232039 | standard |
| 8.41329 | 0.220207 | standard |
| 8.42889 | 0.211329 | standard |
| 1.23251 | 0.491347 | standard |
| 1.27058 | 1.00001 | standard |
| 1.30873 | 0.525289 | standard |
| 3.03345 | 0.184233 | standard |
| 3.07151 | 0.504472 | standard |
| 3.10966 | 0.493015 | standard |
| 3.14778 | 0.163263 | standard |
| 7.17904 | 0.1605 | standard |
| 7.20694 | 0.178611 | standard |
| 7.22143 | 0.199063 | standard |
| 7.24929 | 0.185731 | standard |
| 7.78636 | 0.225186 | standard |
| 7.79396 | 0.227189 | standard |
| 7.82897 | 0.199139 | standard |
| 7.83644 | 0.196663 | standard |
| 8.37537 | 0.216144 | standard |
| 8.38303 | 0.222992 | standard |
| 8.40296 | 0.221756 | standard |
| 8.41061 | 0.215177 | standard |
| 1.24542 | 0.506139 | standard |
| 1.27082 | 1.00021 | standard |
| 1.29624 | 0.512083 | standard |
| 3.05213 | 0.174352 | standard |
| 3.07755 | 0.497953 | standard |
| 3.103 | 0.503981 | standard |
| 3.1284 | 0.174036 | standard |
| 7.19123 | 0.166471 | standard |
| 7.20985 | 0.183276 | standard |
| 7.21948 | 0.19435 | standard |
| 7.23809 | 0.178795 | standard |
| 7.79439 | 0.21842 | standard |
| 7.7994 | 0.219847 | standard |
| 7.82272 | 0.204811 | standard |
| 7.82774 | 0.202901 | standard |
| 8.3812 | 0.215278 | standard |
| 8.38626 | 0.221795 | standard |
| 8.39963 | 0.221699 | standard |
| 8.40469 | 0.215472 | standard |
| 1.25183 | 0.509833 | standard |
| 1.27087 | 1.0 | standard |
| 1.29 | 0.509812 | standard |
| 3.06155 | 0.174316 | standard |
| 3.08067 | 0.499883 | standard |
| 3.09971 | 0.504656 | standard |
| 3.11874 | 0.174474 | standard |
| 7.19727 | 0.168043 | standard |
| 7.21121 | 0.184374 | standard |
| 7.21851 | 0.191735 | standard |
| 7.23244 | 0.175928 | standard |
| 7.79845 | 0.21516 | standard |
| 7.80218 | 0.217242 | standard |
| 7.81965 | 0.207739 | standard |
| 7.82338 | 0.205658 | standard |
| 8.38405 | 0.213493 | standard |
| 8.38794 | 0.220172 | standard |
| 8.39784 | 0.220614 | standard |
| 8.40174 | 0.213931 | standard |
| 1.2557 | 0.510166 | standard |
| 1.27092 | 1.0006 | standard |
| 1.28621 | 0.509574 | standard |
| 3.06725 | 0.17447 | standard |
| 3.08247 | 0.500335 | standard |
| 3.09774 | 0.504556 | standard |
| 3.11294 | 0.174567 | standard |
| 7.20084 | 0.169952 | standard |
| 7.21209 | 0.186365 | standard |
| 7.21782 | 0.19051 | standard |
| 7.22898 | 0.174359 | standard |
| 7.80087 | 0.213171 | standard |
| 7.80382 | 0.215093 | standard |
| 7.81779 | 0.208323 | standard |
| 7.82088 | 0.206486 | standard |
| 8.38577 | 0.213102 | standard |
| 8.38888 | 0.220066 | standard |
| 8.39692 | 0.221557 | standard |
| 8.3999 | 0.215303 | standard |
| 1.25828 | 0.509729 | standard |
| 1.27095 | 1.00005 | standard |
| 1.28365 | 0.509775 | standard |
| 3.07101 | 0.174092 | standard |
| 3.08373 | 0.502816 | standard |
| 3.09644 | 0.502403 | standard |
| 3.10912 | 0.174577 | standard |
| 7.20331 | 0.171719 | standard |
| 7.21257 | 0.187387 | standard |
| 7.21744 | 0.188504 | standard |
| 7.2267 | 0.172305 | standard |
| 7.80251 | 0.21144 | standard |
| 7.80495 | 0.213216 | standard |
| 7.81668 | 0.212278 | standard |
| 7.81912 | 0.210322 | standard |
| 8.38703 | 0.21602 | standard |
| 8.38949 | 0.222283 | standard |
| 8.39618 | 0.219634 | standard |
| 8.39877 | 0.21307 | standard |
| 1.26009 | 0.509633 | standard |
| 1.27097 | 1.0 | standard |
| 1.28187 | 0.509291 | standard |
| 3.07374 | 0.174462 | standard |
| 3.08462 | 0.502785 | standard |
| 3.09553 | 0.502644 | standard |
| 3.10645 | 0.174405 | standard |
| 7.205 | 0.171394 | standard |
| 7.21296 | 0.188253 | standard |
| 7.21705 | 0.188961 | standard |
| 7.22501 | 0.172556 | standard |
| 7.80367 | 0.210871 | standard |
| 7.80578 | 0.212896 | standard |
| 7.81574 | 0.208957 | standard |
| 7.81798 | 0.207123 | standard |
| 8.38777 | 0.212045 | standard |
| 8.39003 | 0.219294 | standard |
| 8.39565 | 0.219205 | standard |
| 8.39791 | 0.212228 | standard |
| 1.26083 | 0.510177 | standard |
| 1.27097 | 1.0 | standard |
| 1.28115 | 0.510025 | standard |
| 3.07483 | 0.174492 | standard |
| 3.08497 | 0.501687 | standard |
| 3.09513 | 0.502676 | standard |
| 3.10531 | 0.174666 | standard |
| 7.20569 | 0.172134 | standard |
| 7.21306 | 0.187999 | standard |
| 7.21695 | 0.187997 | standard |
| 7.22442 | 0.171765 | standard |
| 7.80416 | 0.211579 | standard |
| 7.80608 | 0.213475 | standard |
| 7.81543 | 0.210381 | standard |
| 7.81749 | 0.20846 | standard |
| 8.38818 | 0.216077 | standard |
| 8.39012 | 0.222068 | standard |
| 8.39557 | 0.222309 | standard |
| 8.39751 | 0.216493 | standard |
| 1.26143 | 0.509999 | standard |
| 1.27097 | 1.0 | standard |
| 1.28051 | 0.510153 | standard |
| 3.07572 | 0.174371 | standard |
| 3.0853 | 0.502095 | standard |
| 3.09484 | 0.502708 | standard |
| 3.10437 | 0.174477 | standard |
| 7.20629 | 0.172248 | standard |
| 7.21326 | 0.188427 | standard |
| 7.21685 | 0.188456 | standard |
| 7.22382 | 0.172206 | standard |
| 7.80454 | 0.210578 | standard |
| 7.8064 | 0.212147 | standard |
| 7.81514 | 0.212088 | standard |
| 7.817 | 0.210531 | standard |
| 8.38846 | 0.214949 | standard |
| 8.39033 | 0.221335 | standard |
| 8.39535 | 0.221497 | standard |
| 8.39723 | 0.214822 | standard |
| 1.26252 | 0.509671 | standard |
| 1.27097 | 1.0 | standard |
| 1.27947 | 0.509604 | standard |
| 3.07731 | 0.174228 | standard |
| 3.08581 | 0.502388 | standard |
| 3.09427 | 0.502368 | standard |
| 3.10278 | 0.174228 | standard |
| 7.20728 | 0.172129 | standard |
| 7.21345 | 0.187719 | standard |
| 7.21666 | 0.188236 | standard |
| 7.22283 | 0.171679 | standard |
| 7.8052 | 0.208759 | standard |
| 7.80692 | 0.210124 | standard |
| 7.81462 | 0.210541 | standard |
| 7.81633 | 0.208485 | standard |
| 8.38892 | 0.213209 | standard |
| 8.39065 | 0.219981 | standard |
| 8.39503 | 0.220132 | standard |
| 8.39676 | 0.213156 | standard |
| 1.26296 | 0.509552 | standard |
| 1.27097 | 1.0 | standard |
| 1.27902 | 0.509529 | standard |
| 3.078 | 0.174297 | standard |
| 3.08601 | 0.502009 | standard |
| 3.09404 | 0.502512 | standard |
| 3.10209 | 0.174228 | standard |
| 7.20767 | 0.172046 | standard |
| 7.21355 | 0.188304 | standard |
| 7.21656 | 0.187957 | standard |
| 7.22244 | 0.171291 | standard |
| 7.80549 | 0.208634 | standard |
| 7.80712 | 0.210419 | standard |
| 7.81441 | 0.210003 | standard |
| 7.81604 | 0.208077 | standard |
| 8.38911 | 0.212786 | standard |
| 8.39076 | 0.219605 | standard |
| 8.39493 | 0.219856 | standard |
| 8.39657 | 0.213119 | standard |
| 1.26336 | 0.509473 | standard |
| 1.27097 | 1.0 | standard |
| 1.2786 | 0.510562 | standard |
| 3.0786 | 0.174294 | standard |
| 3.08621 | 0.502246 | standard |
| 3.09384 | 0.502526 | standard |
| 3.10149 | 0.174218 | standard |
| 7.20807 | 0.172044 | standard |
| 7.21365 | 0.189122 | standard |
| 7.21646 | 0.188962 | standard |
| 7.22204 | 0.172152 | standard |
| 7.8058 | 0.212682 | standard |
| 7.80721 | 0.214504 | standard |
| 7.81433 | 0.214302 | standard |
| 7.81573 | 0.212765 | standard |
| 8.38931 | 0.213219 | standard |
| 8.39086 | 0.219568 | standard |
| 8.39482 | 0.21988 | standard |
| 8.39638 | 0.213035 | standard |
| 1.26512 | 0.510585 | standard |
| 1.27097 | 1.0 | standard |
| 1.27684 | 0.509261 | standard |
| 3.08122 | 0.17481 | standard |
| 3.08707 | 0.502955 | standard |
| 3.09295 | 0.501888 | standard |
| 3.09882 | 0.174069 | standard |
| 7.20965 | 0.172104 | standard |
| 7.21394 | 0.188158 | standard |
| 7.21617 | 0.188288 | standard |
| 7.22045 | 0.172234 | standard |
| 7.80697 | 0.213384 | standard |
| 7.80803 | 0.214872 | standard |
| 7.8135 | 0.215037 | standard |
| 7.81457 | 0.213242 | standard |
| 8.39019 | 0.218138 | standard |
| 8.39126 | 0.224023 | standard |
| 8.39442 | 0.224217 | standard |
| 8.3955 | 0.218385 | standard |