Anthranilic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01169 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) | |
| pKa | 2.14 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| anthranilic acid | Solute | saturated solutionmM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 0.1% |
Spin System Matrix
| 11 | 12 | 14 | 13 | |
|---|---|---|---|---|
| 11 | 6.813 | 7.123 | 0.677 | 7.853 |
| 12 | 0 | 7.286 | 8.059 | 1.288 |
| 14 | 0 | 0 | 6.851 | 0 |
| 13 | 0 | 0 | 0 | 7.69 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.79749 | 0.484376 | standard |
| 6.81247 | 0.913965 | standard |
| 6.82744 | 0.532945 | standard |
| 6.84283 | 0.942502 | standard |
| 6.85887 | 1.0002 | standard |
| 7.27144 | 0.432933 | standard |
| 7.28607 | 0.775266 | standard |
| 7.30058 | 0.382294 | standard |
| 7.682 | 0.781679 | standard |
| 7.6829 | 0.783954 | standard |
| 7.69761 | 0.783955 | standard |
| 7.69851 | 0.781674 | standard |
| -0.982101 | 3.8125e-05 | standard |
| 6.61061 | 0.169317 | standard |
| 6.75701 | 0.499188 | standard |
| 6.78647 | 0.525368 | standard |
| 6.93561 | 1.0 | standard |
| 7.15734 | 0.49335 | standard |
| 7.28798 | 0.31722 | standard |
| 7.33279 | 0.288765 | standard |
| 7.59074 | 0.560787 | standard |
| 7.78022 | 0.359757 | standard |
| -0.956511 | 1.6125e-05 | standard |
| 6.67935 | 0.203308 | standard |
| 6.78742 | 0.66079 | standard |
| 6.91195 | 1.0 | standard |
| 7.18743 | 0.383666 | standard |
| 7.28783 | 0.336804 | standard |
| 7.30397 | 0.338903 | standard |
| 7.41944 | 0.143501 | standard |
| 7.43158 | 0.140239 | standard |
| 7.62314 | 0.515701 | standard |
| 7.75013 | 0.391258 | standard |
| -0.975555 | 9.125e-06 | standard |
| 6.71409 | 0.211858 | standard |
| 6.80086 | 0.794692 | standard |
| 6.89614 | 1.0 | standard |
| 7.20739 | 0.32255 | standard |
| 7.2913 | 0.363197 | standard |
| 7.38449 | 0.151067 | standard |
| 7.39286 | 0.149531 | standard |
| 7.63903 | 0.477332 | standard |
| 7.73596 | 0.394736 | standard |
| -0.947485 | 7.125e-06 | standard |
| 6.7255 | 0.223054 | standard |
| 6.80478 | 0.866707 | standard |
| 6.89021 | 1.00001 | standard |
| 7.21466 | 0.313202 | standard |
| 7.29044 | 0.382686 | standard |
| 7.37289 | 0.157124 | standard |
| 7.64423 | 0.474632 | standard |
| 7.73126 | 0.399458 | standard |
| -0.951552 | 6.125e-06 | standard |
| 6.73439 | 0.236722 | standard |
| 6.80778 | 0.94236 | standard |
| 6.88542 | 1.0 | standard |
| 7.22079 | 0.315054 | standard |
| 7.28978 | 0.411003 | standard |
| 7.36372 | 0.168205 | standard |
| 7.64848 | 0.486199 | standard |
| 7.72743 | 0.418056 | standard |
| -0.696544 | 2.125e-06 | standard |
| 6.77433 | 0.410884 | standard |
| 6.81178 | 0.889532 | standard |
| 6.82968 | 0.91562 | standard |
| 6.84916 | 0.630118 | standard |
| 6.86985 | 1.00001 | standard |
| 7.25098 | 0.432741 | standard |
| 7.28719 | 0.690096 | standard |
| 7.32365 | 0.317051 | standard |
| 7.66974 | 0.733734 | standard |
| 7.67249 | 0.734552 | standard |
| 7.7088 | 0.684935 | standard |
| -0.683352 | 1.125e-06 | standard |
| 6.78728 | 0.324898 | standard |
| 6.81218 | 0.641974 | standard |
| 6.83714 | 1.00006 | standard |
| 6.86391 | 0.721777 | standard |
| 7.26213 | 0.315069 | standard |
| 7.28644 | 0.536289 | standard |
| 7.31076 | 0.255915 | standard |
| 7.67651 | 0.555432 | standard |
| 7.67831 | 0.557408 | standard |
| 7.70259 | 0.53251 | standard |
| -0.829751 | 1.125e-06 | standard |
| 6.79369 | 0.469006 | standard |
| 6.81234 | 0.900167 | standard |
| 6.83125 | 0.600951 | standard |
| 6.84063 | 0.961819 | standard |
| 6.86079 | 1.00003 | standard |
| 7.26805 | 0.431931 | standard |
| 7.28617 | 0.76106 | standard |
| 7.30446 | 0.374098 | standard |
| 7.68107 | 0.797099 | standard |
| 7.69943 | 0.758657 | standard |
| 7.70057 | 0.756311 | standard |
| 6.79749 | 0.484377 | standard |
| 6.81247 | 0.913956 | standard |
| 6.82744 | 0.532927 | standard |
| 6.84283 | 0.942515 | standard |
| 6.85887 | 1.0002 | standard |
| 7.27144 | 0.432886 | standard |
| 7.28607 | 0.775228 | standard |
| 7.30058 | 0.382267 | standard |
| 7.682 | 0.781655 | standard |
| 7.68291 | 0.783945 | standard |
| 7.69767 | 0.791018 | standard |
| 6.80005 | 0.489724 | standard |
| 6.81245 | 0.917335 | standard |
| 6.82497 | 0.530462 | standard |
| 6.84418 | 0.962729 | standard |
| 6.85759 | 1.00031 | standard |
| 7.27387 | 0.431534 | standard |
| 7.2859 | 0.788857 | standard |
| 7.29806 | 0.388661 | standard |
| 7.68327 | 0.786232 | standard |
| 7.68415 | 0.788964 | standard |
| 7.69626 | 0.788964 | standard |
| 7.69715 | 0.786229 | standard |
| 6.80181 | 0.493005 | standard |
| 6.81251 | 0.922296 | standard |
| 6.82323 | 0.518334 | standard |
| 6.84523 | 0.953192 | standard |
| 6.85671 | 1.00021 | standard |
| 7.27482 | 0.423234 | standard |
| 7.27555 | 0.426718 | standard |
| 7.28585 | 0.7871 | standard |
| 7.29638 | 0.399208 | standard |
| 7.68424 | 0.783034 | standard |
| 7.68504 | 0.785987 | standard |
| 7.69537 | 0.785963 | standard |
| 7.69618 | 0.783051 | standard |
| 6.80255 | 0.50892 | standard |
| 6.81256 | 0.917851 | standard |
| 6.82248 | 0.523074 | standard |
| 6.84558 | 0.965987 | standard |
| 6.85629 | 1.00054 | standard |
| 7.2761 | 0.435676 | standard |
| 7.28585 | 0.78648 | standard |
| 7.2956 | 0.405521 | standard |
| 7.6853 | 0.806195 | standard |
| 7.69511 | 0.806135 | standard |
| 6.8032 | 0.515154 | standard |
| 6.81257 | 0.923654 | standard |
| 6.82189 | 0.507854 | standard |
| 6.84593 | 0.978588 | standard |
| 6.85598 | 1.00019 | standard |
| 7.27674 | 0.427775 | standard |
| 7.28585 | 0.791001 | standard |
| 7.295 | 0.40983 | standard |
| 7.68491 | 0.782165 | standard |
| 7.68573 | 0.785602 | standard |
| 7.69468 | 0.785582 | standard |
| 7.69551 | 0.782184 | standard |
| 6.80424 | 0.517301 | standard |
| 6.81256 | 0.934119 | standard |
| 6.82089 | 0.519291 | standard |
| 6.84653 | 0.957702 | standard |
| 6.85544 | 1.00007 | standard |
| 7.27717 | 0.414798 | standard |
| 7.27785 | 0.418808 | standard |
| 7.2858 | 0.79554 | standard |
| 7.2939 | 0.402691 | standard |
| 7.29457 | 0.398765 | standard |
| 7.68605 | 0.815251 | standard |
| 7.69437 | 0.815254 | standard |
| 6.80469 | 0.502603 | standard |
| 6.81256 | 0.931662 | standard |
| 6.82044 | 0.50432 | standard |
| 6.84678 | 1.00093 | standard |
| 6.8552 | 1.00002 | standard |
| 7.27825 | 0.415532 | standard |
| 7.28582 | 0.793861 | standard |
| 7.2935 | 0.414913 | standard |
| 7.68577 | 0.796346 | standard |
| 7.68636 | 0.799105 | standard |
| 7.69419 | 0.826783 | standard |
| 6.80508 | 0.52852 | standard |
| 6.81256 | 0.928313 | standard |
| 6.82004 | 0.529987 | standard |
| 6.84698 | 1.00097 | standard |
| 6.855 | 1.00019 | standard |
| 7.27854 | 0.423173 | standard |
| 7.28582 | 0.809471 | standard |
| 7.29311 | 0.423174 | standard |
| 7.68614 | 0.813016 | standard |
| 7.68654 | 0.815448 | standard |
| 7.69387 | 0.815454 | standard |
| 7.69427 | 0.813016 | standard |
| 6.80577 | 0.515263 | standard |
| 6.81256 | 0.929005 | standard |
| 6.81934 | 0.516326 | standard |
| 6.84732 | 1.00001 | standard |
| 6.85466 | 0.999408 | standard |
| 7.27907 | 0.431558 | standard |
| 7.28582 | 0.796992 | standard |
| 7.29248 | 0.415572 | standard |
| 7.68644 | 0.798285 | standard |
| 7.6869 | 0.801193 | standard |
| 7.69351 | 0.801198 | standard |
| 7.69397 | 0.798284 | standard |
| 6.80681 | 0.516143 | standard |
| 6.81261 | 0.93038 | standard |
| 6.8183 | 0.517123 | standard |
| 6.84792 | 0.967173 | standard |
| 6.85411 | 1.00189 | standard |
| 7.28019 | 0.418464 | standard |
| 7.28582 | 0.794558 | standard |
| 7.29145 | 0.418465 | standard |
| 7.68732 | 0.806683 | standard |
| 7.69299 | 0.806686 | standard |