Nicotinuric-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01989 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12) | |
| pKa | 2.79StrongestAcidic(HMDB01488) | |
| pKa | 4.19StrongestBasic(HMDB01488) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| nicotinuric acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 14 | 15 | 17 | 16 | 18 | 19 | |
|---|---|---|---|---|---|---|
| 14 | 7.572 | 8.065 | 0 | 4.986 | 0 | 0 |
| 15 | 0 | 8.228 | 2.59 | 1.579 | 0 | 0 |
| 17 | 0 | 0 | 8.912 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 8.68 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 3.971 | -16.003 |
| 19 | 0 | 0 | 0 | 0 | 0 | 3.971 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.97072 | 1.0 | standard |
| 7.55922 | 0.134007 | standard |
| 7.56929 | 0.149812 | standard |
| 7.57526 | 0.152658 | standard |
| 7.58523 | 0.137324 | standard |
| 8.2197 | 0.143992 | standard |
| 8.23562 | 0.142381 | standard |
| 8.67392 | 0.188417 | standard |
| 8.67576 | 0.194279 | standard |
| 8.68342 | 0.194283 | standard |
| 8.68526 | 0.188421 | standard |
| 8.90988 | 0.295801 | standard |
| 8.91468 | 0.295799 | standard |
| -0.995293 | 3.4125e-05 | standard |
| 3.97072 | 1.0 | standard |
| 7.39299 | 0.0909501 | standard |
| 7.51544 | 0.122036 | standard |
| 7.59345 | 0.166572 | standard |
| 7.7147 | 0.193797 | standard |
| 8.14036 | 0.191369 | standard |
| 8.18172 | 0.159554 | standard |
| 8.34513 | 0.114596 | standard |
| 8.60778 | 0.217741 | standard |
| 8.63768 | 0.210243 | standard |
| 8.7272 | 0.195733 | standard |
| 8.75725 | 0.184215 | standard |
| 8.88386 | 0.329395 | standard |
| 8.94238 | 0.285087 | standard |
| -0.980812 | 1.5125e-05 | standard |
| 3.97072 | 1.0 | standard |
| 7.4562 | 0.103945 | standard |
| 7.53891 | 0.132933 | standard |
| 7.58971 | 0.162974 | standard |
| 7.67193 | 0.173552 | standard |
| 8.16704 | 0.173577 | standard |
| 8.30209 | 0.120917 | standard |
| 8.63157 | 0.206367 | standard |
| 8.64955 | 0.204281 | standard |
| 8.71171 | 0.190782 | standard |
| 8.89293 | 0.313558 | standard |
| 8.93255 | 0.286668 | standard |
| -0.939153 | 8.125e-06 | standard |
| 3.97072 | 1.0 | standard |
| 7.48658 | 0.111154 | standard |
| 7.5489 | 0.137979 | standard |
| 7.58673 | 0.160603 | standard |
| 7.64878 | 0.163658 | standard |
| 8.18133 | 0.165286 | standard |
| 8.28185 | 0.125367 | standard |
| 8.6435 | 0.201395 | standard |
| 8.65641 | 0.201499 | standard |
| 8.70382 | 0.190431 | standard |
| 8.89761 | 0.307787 | standard |
| 8.92751 | 0.288129 | standard |
| -0.98468 | 7.125e-06 | standard |
| 3.97072 | 1.0 | standard |
| 7.49655 | 0.113677 | standard |
| 7.55198 | 0.139617 | standard |
| 7.58552 | 0.159736 | standard |
| 7.64082 | 0.160393 | standard |
| 8.18616 | 0.162822 | standard |
| 8.27529 | 0.127271 | standard |
| 8.64762 | 0.200175 | standard |
| 8.65874 | 0.200946 | standard |
| 8.70108 | 0.190336 | standard |
| 8.89919 | 0.306032 | standard |
| 8.92584 | 0.288677 | standard |
| -0.908802 | 5.125e-06 | standard |
| 3.97072 | 1.0 | standard |
| 7.50441 | 0.115715 | standard |
| 7.55438 | 0.140872 | standard |
| 7.58449 | 0.15904 | standard |
| 7.63429 | 0.157827 | standard |
| 8.19006 | 0.160636 | standard |
| 8.2704 | 0.127968 | standard |
| 8.65078 | 0.198726 | standard |
| 8.66078 | 0.200022 | standard |
| 8.69895 | 0.189758 | standard |
| 8.90045 | 0.30475 | standard |
| 8.92445 | 0.289225 | standard |
| -0.581388 | 1.125e-06 | standard |
| 3.97072 | 1.0 | standard |
| 7.5391 | 0.126642 | standard |
| 7.5642 | 0.14537 | standard |
| 7.57912 | 0.156797 | standard |
| 7.60412 | 0.145129 | standard |
| 8.20818 | 0.152176 | standard |
| 8.24797 | 0.135206 | standard |
| 8.66547 | 0.19049 | standard |
| 8.67012 | 0.196268 | standard |
| 8.68934 | 0.192791 | standard |
| 8.69397 | 0.186897 | standard |
| 8.90635 | 0.295945 | standard |
| 8.91838 | 0.295921 | standard |
| -0.907811 | 1.125e-06 | standard |
| 3.97072 | 1.0 | standard |
| 7.55032 | 0.13041 | standard |
| 7.56709 | 0.146643 | standard |
| 7.577 | 0.155805 | standard |
| 7.59373 | 0.140913 | standard |
| 8.21458 | 0.148718 | standard |
| 8.24108 | 0.137976 | standard |
| 8.67017 | 0.188844 | standard |
| 8.67316 | 0.194412 | standard |
| 8.68612 | 0.194427 | standard |
| 8.68911 | 0.188865 | standard |
| 8.90831 | 0.295563 | standard |
| 8.91635 | 0.295551 | standard |
| 3.97072 | 1.0 | standard |
| 7.55596 | 0.131797 | standard |
| 7.56843 | 0.147587 | standard |
| 7.57594 | 0.154409 | standard |
| 7.58849 | 0.139548 | standard |
| 8.21775 | 0.147988 | standard |
| 8.23765 | 0.138236 | standard |
| 8.67244 | 0.18821 | standard |
| 8.67475 | 0.19394 | standard |
| 8.68443 | 0.193946 | standard |
| 8.68674 | 0.188219 | standard |
| 8.90933 | 0.29579 | standard |
| 8.91533 | 0.295785 | standard |
| 3.97072 | 1.0 | standard |
| 7.55922 | 0.134001 | standard |
| 7.56929 | 0.149797 | standard |
| 7.57526 | 0.152643 | standard |
| 7.58523 | 0.137317 | standard |
| 8.2197 | 0.143962 | standard |
| 8.23562 | 0.142353 | standard |
| 8.67392 | 0.18838 | standard |
| 8.67577 | 0.194245 | standard |
| 8.68342 | 0.194249 | standard |
| 8.68526 | 0.188385 | standard |
| 8.90988 | 0.295775 | standard |
| 8.91468 | 0.295773 | standard |
| 3.97072 | 1.0 | standard |
| 7.56145 | 0.134291 | standard |
| 7.56977 | 0.149891 | standard |
| 7.57478 | 0.152134 | standard |
| 7.58315 | 0.136897 | standard |
| 8.22096 | 0.144611 | standard |
| 8.23433 | 0.141922 | standard |
| 8.6763 | 0.195856 | standard |
| 8.68273 | 0.193261 | standard |
| 8.68436 | 0.187175 | standard |
| 8.91024 | 0.29456 | standard |
| 8.91432 | 0.294558 | standard |
| 3.97072 | 1.0 | standard |
| 7.56298 | 0.135551 | standard |
| 7.57015 | 0.15071 | standard |
| 7.57449 | 0.150842 | standard |
| 7.58157 | 0.135781 | standard |
| 8.22204 | 0.142419 | standard |
| 8.23326 | 0.142419 | standard |
| 8.67674 | 0.196725 | standard |
| 8.68229 | 0.193646 | standard |
| 8.68365 | 0.187705 | standard |
| 8.91063 | 0.296034 | standard |
| 8.91404 | 0.296033 | standard |
| 3.97072 | 1.0 | standard |
| 7.56367 | 0.135653 | standard |
| 7.57035 | 0.151471 | standard |
| 7.57429 | 0.151471 | standard |
| 7.58098 | 0.135653 | standard |
| 8.22233 | 0.142304 | standard |
| 8.23291 | 0.144737 | standard |
| 8.67594 | 0.189619 | standard |
| 8.67699 | 0.194982 | standard |
| 8.68219 | 0.194983 | standard |
| 8.68325 | 0.189621 | standard |
| 8.91071 | 0.294972 | standard |
| 8.91395 | 0.294971 | standard |
| 3.97072 | 1.0 | standard |
| 7.56417 | 0.135562 | standard |
| 7.57044 | 0.15096 | standard |
| 7.5742 | 0.15096 | standard |
| 7.58048 | 0.135562 | standard |
| 8.22267 | 0.142203 | standard |
| 8.23267 | 0.143058 | standard |
| 8.67597 | 0.188147 | standard |
| 8.67712 | 0.193857 | standard |
| 8.68196 | 0.193857 | standard |
| 8.68312 | 0.188148 | standard |
| 8.9108 | 0.294525 | standard |
| 8.91386 | 0.294525 | standard |
| 3.97072 | 1.0 | standard |
| 7.56516 | 0.135849 | standard |
| 7.57063 | 0.150896 | standard |
| 7.57401 | 0.150725 | standard |
| 7.57959 | 0.135552 | standard |
| 8.22317 | 0.141022 | standard |
| 8.23206 | 0.143921 | standard |
| 8.67637 | 0.187041 | standard |
| 8.67746 | 0.193101 | standard |
| 8.68172 | 0.193102 | standard |
| 8.68281 | 0.187041 | standard |
| 8.91099 | 0.29541 | standard |
| 8.91367 | 0.29541 | standard |
| 3.97072 | 1.0 | standard |
| 7.56545 | 0.135567 | standard |
| 7.57073 | 0.15083 | standard |
| 7.57391 | 0.15083 | standard |
| 7.5792 | 0.135567 | standard |
| 8.22345 | 0.141688 | standard |
| 8.23182 | 0.145707 | standard |
| 8.67656 | 0.187356 | standard |
| 8.67757 | 0.193331 | standard |
| 8.68161 | 0.193331 | standard |
| 8.68262 | 0.187357 | standard |
| 8.91098 | 0.293933 | standard |
| 8.91358 | 0.293933 | standard |
| 3.97072 | 1.0 | standard |
| 7.56585 | 0.135721 | standard |
| 7.57083 | 0.151295 | standard |
| 7.57382 | 0.151295 | standard |
| 7.5788 | 0.135721 | standard |
| 8.22368 | 0.143961 | standard |
| 8.23161 | 0.143961 | standard |
| 8.67676 | 0.188336 | standard |
| 8.67767 | 0.1942 | standard |
| 8.68151 | 0.194199 | standard |
| 8.68242 | 0.188337 | standard |
| 8.91108 | 0.295706 | standard |
| 8.91348 | 0.295706 | standard |
| 3.97072 | 1.0 | standard |
| 7.56644 | 0.135523 | standard |
| 7.57103 | 0.151312 | standard |
| 7.57372 | 0.151312 | standard |
| 7.57831 | 0.135523 | standard |
| 8.22406 | 0.144587 | standard |
| 8.23131 | 0.144365 | standard |
| 8.67777 | 0.196809 | standard |
| 8.68127 | 0.192066 | standard |
| 8.68222 | 0.185591 | standard |
| 8.91117 | 0.294501 | standard |
| 8.91339 | 0.294501 | standard |
| 3.97072 | 1.0 | standard |
| 7.56733 | 0.135477 | standard |
| 7.57122 | 0.150959 | standard |
| 7.57353 | 0.151202 | standard |
| 7.57732 | 0.135904 | standard |
| 8.22457 | 0.14315 | standard |
| 8.2307 | 0.145663 | standard |
| 8.678 | 0.195219 | standard |
| 8.68108 | 0.19522 | standard |
| 8.91136 | 0.295673 | standard |
| 8.9132 | 0.295672 | standard |