Quinaldic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01090 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) | |
| Note 1 | 14,16?15,17 | |
| Note 2 | 18?19 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| quinaldic acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | 19 | |
|---|---|---|---|---|---|---|
| 14 | 7.609 | 6.798 | 0 | 8.136 | 0 | 0 |
| 15 | 0 | 7.789 | 8.02 | 0 | 0 | 0 |
| 16 | 0 | 0 | 7.869 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 7.877 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 8.306 | 8.47 |
| 19 | 0 | 0 | 0 | 0 | 0 | 8.037 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| -0.580496 | 2.125e-06 | standard |
| 7.59354 | 0.345457 | standard |
| 7.60824 | 0.62604 | standard |
| 7.62309 | 0.438549 | standard |
| 7.77341 | 0.355356 | standard |
| 7.78875 | 0.655635 | standard |
| 7.80276 | 0.446166 | standard |
| 7.86221 | 1.00002 | standard |
| 7.86949 | 0.985634 | standard |
| 7.87804 | 0.799961 | standard |
| 7.88564 | 0.79888 | standard |
| 8.02885 | 0.689191 | standard |
| 8.04567 | 0.773773 | standard |
| 8.29774 | 0.772404 | standard |
| 8.31466 | 0.687485 | standard |
| -0.998764 | 0.000121125 | standard |
| 7.80725 | 1.0 | standard |
| 8.10639 | 0.458476 | standard |
| 8.23551 | 0.426006 | standard |
| 8.44675 | 0.113766 | standard |
| -0.989639 | 7.2125e-05 | standard |
| 7.57793 | 0.159879 | standard |
| 7.6928 | 0.399194 | standard |
| 7.8323 | 1.0 | standard |
| 7.9512 | 0.449203 | standard |
| 8.09052 | 0.499587 | standard |
| 8.25268 | 0.479564 | standard |
| 8.39329 | 0.190403 | standard |
| -0.999855 | 4.0125e-05 | standard |
| 7.51589 | 0.0864941 | standard |
| 7.58879 | 0.174781 | standard |
| 7.6175 | 0.164598 | standard |
| 7.68319 | 0.338956 | standard |
| 7.78993 | 0.49332 | standard |
| 7.84288 | 1.0 | standard |
| 7.93584 | 0.350465 | standard |
| 7.97044 | 0.306209 | standard |
| 8.08029 | 0.437517 | standard |
| 8.26313 | 0.425825 | standard |
| 8.36859 | 0.209776 | standard |
| -0.977142 | 3.0125e-05 | standard |
| 7.52452 | 0.0854583 | standard |
| 7.59262 | 0.177984 | standard |
| 7.674 | 0.272564 | standard |
| 7.7892 | 0.422975 | standard |
| 7.84433 | 1.0 | standard |
| 7.92774 | 0.333918 | standard |
| 7.98149 | 0.262442 | standard |
| 8.07644 | 0.409389 | standard |
| 8.26692 | 0.400021 | standard |
| 8.36073 | 0.212404 | standard |
| -0.96762 | 2.4125e-05 | standard |
| 7.53181 | 0.089213 | standard |
| 7.59543 | 0.185131 | standard |
| 7.66706 | 0.248815 | standard |
| 7.71019 | 0.174357 | standard |
| 7.78884 | 0.384955 | standard |
| 7.84495 | 1.0 | standard |
| 7.92217 | 0.337101 | standard |
| 7.98839 | 0.250631 | standard |
| 8.07328 | 0.394797 | standard |
| 8.27019 | 0.386969 | standard |
| 8.35463 | 0.218297 | standard |
| -0.885295 | 8.125e-06 | standard |
| 7.56984 | 0.162997 | standard |
| 7.60535 | 0.324867 | standard |
| 7.64161 | 0.291148 | standard |
| 7.74973 | 0.189452 | standard |
| 7.78886 | 0.395748 | standard |
| 7.82131 | 0.354512 | standard |
| 7.85641 | 1.00001 | standard |
| 7.89732 | 0.555326 | standard |
| 8.01471 | 0.363497 | standard |
| 8.05695 | 0.480252 | standard |
| 8.28646 | 0.476912 | standard |
| 8.32869 | 0.35728 | standard |
| -0.905033 | 5.125e-06 | standard |
| 7.58301 | 0.23879 | standard |
| 7.60725 | 0.450899 | standard |
| 7.63184 | 0.354097 | standard |
| 7.76296 | 0.25666 | standard |
| 7.78882 | 0.501186 | standard |
| 7.81138 | 0.376388 | standard |
| 7.85972 | 1.0 | standard |
| 7.89049 | 0.677359 | standard |
| 8.02272 | 0.499939 | standard |
| 8.05092 | 0.603805 | standard |
| 8.2926 | 0.601681 | standard |
| 8.32079 | 0.496748 | standard |
| -0.7263 | 3.125e-06 | standard |
| 7.5896 | 0.302127 | standard |
| 7.60797 | 0.557878 | standard |
| 7.6264 | 0.407361 | standard |
| 7.76951 | 0.315438 | standard |
| 7.78877 | 0.595409 | standard |
| 7.80608 | 0.419466 | standard |
| 7.86095 | 1.00006 | standard |
| 7.8672 | 0.958708 | standard |
| 7.88084 | 0.716575 | standard |
| 7.88759 | 0.753036 | standard |
| 8.02658 | 0.613613 | standard |
| 8.04765 | 0.70844 | standard |
| 8.29576 | 0.706745 | standard |
| 8.31693 | 0.611353 | standard |
| -0.580992 | 2.125e-06 | standard |
| 7.59354 | 0.345493 | standard |
| 7.60824 | 0.626051 | standard |
| 7.62309 | 0.438568 | standard |
| 7.77346 | 0.355551 | standard |
| 7.78875 | 0.655742 | standard |
| 7.80276 | 0.446194 | standard |
| 7.86221 | 1.00002 | standard |
| 7.86949 | 0.98562 | standard |
| 7.87804 | 0.799978 | standard |
| 7.88564 | 0.798926 | standard |
| 8.02885 | 0.689277 | standard |
| 8.04567 | 0.773848 | standard |
| 8.29774 | 0.772479 | standard |
| 8.31466 | 0.687574 | standard |
| -0.883708 | 2.125e-06 | standard |
| 7.5961 | 0.36033 | standard |
| 7.60845 | 0.645055 | standard |
| 7.62077 | 0.440884 | standard |
| 7.77602 | 0.368462 | standard |
| 7.78869 | 0.671961 | standard |
| 7.80049 | 0.445141 | standard |
| 7.86325 | 0.961625 | standard |
| 7.87097 | 1.00017 | standard |
| 7.87618 | 0.86328 | standard |
| 7.8843 | 0.795618 | standard |
| 8.03034 | 0.711837 | standard |
| 8.04438 | 0.784219 | standard |
| 8.29913 | 0.783429 | standard |
| 8.31317 | 0.71087 | standard |
| -0.260917 | 1.125e-06 | standard |
| 7.59797 | 0.348674 | standard |
| 7.60851 | 0.612919 | standard |
| 7.61914 | 0.413968 | standard |
| 7.77784 | 0.35437 | standard |
| 7.78873 | 0.634605 | standard |
| 7.79886 | 0.417126 | standard |
| 7.864 | 0.876438 | standard |
| 7.87212 | 1.0 | standard |
| 7.8747 | 0.918362 | standard |
| 7.88335 | 0.745069 | standard |
| 8.03133 | 0.682589 | standard |
| 8.04339 | 0.741826 | standard |
| 8.30002 | 0.741265 | standard |
| 8.31209 | 0.681922 | standard |
| -0.402655 | 1.125e-06 | standard |
| 7.59871 | 0.335039 | standard |
| 7.60856 | 0.591885 | standard |
| 7.61845 | 0.393441 | standard |
| 7.77864 | 0.340499 | standard |
| 7.78865 | 0.611631 | standard |
| 7.79817 | 0.395717 | standard |
| 7.86428 | 0.822889 | standard |
| 7.87262 | 1.0 | standard |
| 7.88297 | 0.707441 | standard |
| 8.03182 | 0.654207 | standard |
| 8.043 | 0.707032 | standard |
| 8.30041 | 0.706168 | standard |
| 8.31169 | 0.653227 | standard |
| -0.575933 | 1.125e-06 | standard |
| 7.5993 | 0.309965 | standard |
| 7.60859 | 0.53992 | standard |
| 7.61786 | 0.360732 | standard |
| 7.77923 | 0.31459 | standard |
| 7.78867 | 0.558928 | standard |
| 7.79758 | 0.362554 | standard |
| 7.86457 | 0.747222 | standard |
| 7.87318 | 1.00003 | standard |
| 7.88258 | 0.648892 | standard |
| 8.03212 | 0.603668 | standard |
| 8.0427 | 0.649352 | standard |
| 8.30081 | 0.649359 | standard |
| 8.3113 | 0.603645 | standard |
| -0.91277 | 1.125e-06 | standard |
| 7.60039 | 0.271091 | standard |
| 7.60862 | 0.473076 | standard |
| 7.61687 | 0.309999 | standard |
| 7.78031 | 0.2742 | standard |
| 7.78871 | 0.485459 | standard |
| 7.79664 | 0.311174 | standard |
| 7.86506 | 0.633129 | standard |
| 7.87341 | 1.0 | standard |
| 7.882 | 0.557674 | standard |
| 8.03271 | 0.525351 | standard |
| 8.04211 | 0.560577 | standard |
| 8.30131 | 0.560313 | standard |
| 8.3107 | 0.52505 | standard |
| 7.60088 | 0.261331 | standard |
| 7.60864 | 0.451607 | standard |
| 7.61647 | 0.296401 | standard |
| 7.78071 | 0.263902 | standard |
| 7.78863 | 0.467561 | standard |
| 7.7962 | 0.297385 | standard |
| 7.8653 | 0.601902 | standard |
| 7.87349 | 1.00008 | standard |
| 7.8818 | 0.533627 | standard |
| 8.03301 | 0.504981 | standard |
| 8.04191 | 0.537016 | standard |
| 8.3016 | 0.536788 | standard |
| 8.3105 | 0.504722 | standard |
| 7.60128 | 0.259308 | standard |
| 7.60867 | 0.444488 | standard |
| 7.61608 | 0.292104 | standard |
| 7.7811 | 0.261107 | standard |
| 7.78865 | 0.465274 | standard |
| 7.7959 | 0.292936 | standard |
| 7.86544 | 0.590055 | standard |
| 7.87346 | 1.00077 | standard |
| 7.88161 | 0.526118 | standard |
| 8.0332 | 0.50029 | standard |
| 8.04171 | 0.530416 | standard |
| 8.3018 | 0.530611 | standard |
| 8.31021 | 0.500485 | standard |
| 7.60197 | 0.278141 | standard |
| 7.60867 | 0.482309 | standard |
| 7.61544 | 0.309729 | standard |
| 7.78179 | 0.279849 | standard |
| 7.78868 | 0.494917 | standard |
| 7.79521 | 0.311027 | standard |
| 7.86579 | 0.621155 | standard |
| 7.87343 | 1.00028 | standard |
| 7.88122 | 0.558402 | standard |
| 8.0336 | 0.534915 | standard |
| 8.04132 | 0.564139 | standard |
| 8.3022 | 0.564432 | standard |
| 8.30981 | 0.535215 | standard |
| 7.60305 | 0.38533 | standard |
| 7.60872 | 0.648329 | standard |
| 7.6144 | 0.422813 | standard |
| 7.78288 | 0.387329 | standard |
| 7.78863 | 0.683578 | standard |
| 7.79422 | 0.422615 | standard |
| 7.86628 | 0.834162 | standard |
| 7.87266 | 0.955204 | standard |
| 7.87421 | 1.00003 | standard |
| 7.88063 | 0.762637 | standard |
| 8.03419 | 0.737292 | standard |
| 8.04072 | 0.771259 | standard |
| 8.30279 | 0.771855 | standard |
| 8.30922 | 0.737908 | standard |