Orthanilic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01678 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) | |
| Note 1 | 12,14?13,15 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| orthanilic acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 12 | 13 | 14 | 15 | |
|---|---|---|---|---|
| 12 | 7.342 | 7.496 | 1.391 | 8.259 |
| 13 | 0 | 6.852 | 7.838 | 0.581 |
| 14 | 0 | 0 | 7.644 | 0 |
| 15 | 0 | 0 | 0 | 6.916 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.83642 | 0.478587 | standard |
| 6.85177 | 0.959314 | standard |
| 6.86713 | 0.521988 | standard |
| 6.90733 | 0.928658 | standard |
| 6.92388 | 1.00005 | standard |
| 7.32517 | 0.387786 | standard |
| 7.32726 | 0.392067 | standard |
| 7.34196 | 0.705494 | standard |
| 7.35666 | 0.34394 | standard |
| 7.35876 | 0.339647 | standard |
| 7.63522 | 0.712034 | standard |
| 7.63731 | 0.719229 | standard |
| 7.65087 | 0.714167 | standard |
| 7.65295 | 0.710117 | standard |
| -0.980911 | 2.6125e-05 | standard |
| 6.63174 | 0.126788 | standard |
| 6.80913 | 0.443753 | standard |
| 6.8318 | 0.455599 | standard |
| 6.99942 | 1.0 | standard |
| 7.1753 | 0.349987 | standard |
| 7.21132 | 0.415621 | standard |
| 7.3509 | 0.323767 | standard |
| 7.45026 | 0.151724 | standard |
| 7.5436 | 0.516331 | standard |
| 7.73694 | 0.299257 | standard |
| -0.959387 | 1.2125e-05 | standard |
| 6.71387 | 0.173806 | standard |
| 6.84023 | 0.67786 | standard |
| 6.96902 | 1.0 | standard |
| 7.22144 | 0.305056 | standard |
| 7.24238 | 0.342126 | standard |
| 7.35032 | 0.361227 | standard |
| 7.39093 | 0.188424 | standard |
| 7.47886 | 0.131073 | standard |
| 7.49979 | 0.138216 | standard |
| 7.57528 | 0.453542 | standard |
| 7.70531 | 0.336166 | standard |
| -0.958693 | 9.125e-06 | standard |
| 6.75019 | 0.259709 | standard |
| 6.8491 | 0.907292 | standard |
| 6.95844 | 1.0 | standard |
| 7.24783 | 0.36789 | standard |
| 7.2625 | 0.399252 | standard |
| 7.34763 | 0.447668 | standard |
| 7.44208 | 0.178329 | standard |
| 7.45668 | 0.179905 | standard |
| 7.59122 | 0.577585 | standard |
| 7.6069 | 0.52188 | standard |
| 7.68809 | 0.462053 | standard |
| 7.70064 | 0.437035 | standard |
| -0.978431 | 8.125e-06 | standard |
| 6.76203 | 0.292129 | standard |
| 6.84797 | 0.869796 | standard |
| 6.86035 | 0.797748 | standard |
| 6.93316 | 0.671975 | standard |
| 6.95487 | 1.0 | standard |
| 7.25722 | 0.388469 | standard |
| 7.26992 | 0.41723 | standard |
| 7.34837 | 0.495495 | standard |
| 7.43034 | 0.201283 | standard |
| 7.44291 | 0.20281 | standard |
| 7.59682 | 0.620566 | standard |
| 7.61028 | 0.577276 | standard |
| 7.6832 | 0.508619 | standard |
| 7.69468 | 0.484788 | standard |
| -0.989838 | 7.125e-06 | standard |
| 6.77143 | 0.318972 | standard |
| 6.84794 | 0.855115 | standard |
| 6.86989 | 0.767029 | standard |
| 6.92474 | 0.630994 | standard |
| 6.95175 | 1.0 | standard |
| 7.26482 | 0.397511 | standard |
| 7.27616 | 0.423847 | standard |
| 7.34765 | 0.533863 | standard |
| 7.42084 | 0.217925 | standard |
| 7.43216 | 0.219457 | standard |
| 7.60136 | 0.647707 | standard |
| 7.61315 | 0.612564 | standard |
| 7.67924 | 0.542849 | standard |
| 7.68975 | 0.522644 | standard |
| -0.935583 | 2.125e-06 | standard |
| 6.81261 | 0.360798 | standard |
| 6.85082 | 0.781335 | standard |
| 6.89255 | 1.0 | standard |
| 6.93526 | 0.873769 | standard |
| 7.30158 | 0.348159 | standard |
| 7.3068 | 0.359805 | standard |
| 7.34344 | 0.570381 | standard |
| 7.37993 | 0.252325 | standard |
| 7.38534 | 0.250489 | standard |
| 7.62226 | 0.61638 | standard |
| 7.62765 | 0.60556 | standard |
| 7.66134 | 0.559197 | standard |
| 7.66665 | 0.55216 | standard |
| -0.629097 | 1.125e-06 | standard |
| 6.82592 | 0.444058 | standard |
| 6.85147 | 0.925488 | standard |
| 6.87706 | 0.536892 | standard |
| 6.90156 | 0.891293 | standard |
| 6.92902 | 1.00005 | standard |
| 7.31449 | 0.393164 | standard |
| 7.31803 | 0.397814 | standard |
| 7.34242 | 0.681158 | standard |
| 7.36688 | 0.319927 | standard |
| 7.37042 | 0.315363 | standard |
| 7.62944 | 0.711357 | standard |
| 7.63298 | 0.715719 | standard |
| 7.65555 | 0.675051 | standard |
| 7.65901 | 0.670553 | standard |
| 6.83251 | 0.459653 | standard |
| 6.85169 | 0.937549 | standard |
| 6.87085 | 0.529245 | standard |
| 6.9052 | 0.912701 | standard |
| 6.92578 | 1.0 | standard |
| 7.32119 | 0.39023 | standard |
| 7.32381 | 0.394684 | standard |
| 7.34211 | 0.697559 | standard |
| 7.36038 | 0.331766 | standard |
| 7.36316 | 0.327088 | standard |
| 7.63302 | 0.719697 | standard |
| 7.63563 | 0.723823 | standard |
| 7.65263 | 0.690454 | standard |
| 7.65525 | 0.686271 | standard |
| 6.83647 | 0.485779 | standard |
| 6.85177 | 0.959366 | standard |
| 6.86713 | 0.521991 | standard |
| 6.90733 | 0.928679 | standard |
| 6.92388 | 1.00005 | standard |
| 7.32517 | 0.387751 | standard |
| 7.32726 | 0.392032 | standard |
| 7.34196 | 0.705432 | standard |
| 7.35666 | 0.343922 | standard |
| 7.35876 | 0.33963 | standard |
| 7.63522 | 0.711992 | standard |
| 7.63731 | 0.719187 | standard |
| 7.65087 | 0.714125 | standard |
| 7.65296 | 0.710076 | standard |
| 6.8391 | 0.486098 | standard |
| 6.85187 | 0.966716 | standard |
| 6.86458 | 0.506753 | standard |
| 6.90877 | 0.96141 | standard |
| 6.9225 | 1.00002 | standard |
| 7.32786 | 0.38378 | standard |
| 7.32971 | 0.388404 | standard |
| 7.34186 | 0.718685 | standard |
| 7.35414 | 0.353461 | standard |
| 7.35583 | 0.349321 | standard |
| 7.63662 | 0.710276 | standard |
| 7.63847 | 0.714517 | standard |
| 7.64973 | 0.72617 | standard |
| 7.65141 | 0.722276 | standard |
| 6.84093 | 0.487804 | standard |
| 6.85188 | 0.958352 | standard |
| 6.86283 | 0.509377 | standard |
| 6.90981 | 0.969366 | standard |
| 6.92156 | 1.00062 | standard |
| 7.32983 | 0.388683 | standard |
| 7.33132 | 0.393054 | standard |
| 7.34182 | 0.720079 | standard |
| 7.35231 | 0.357942 | standard |
| 7.3538 | 0.353562 | standard |
| 7.63769 | 0.725131 | standard |
| 7.63918 | 0.72926 | standard |
| 7.64889 | 0.729268 | standard |
| 7.65038 | 0.725119 | standard |
| 6.84168 | 0.493699 | standard |
| 6.85188 | 0.963505 | standard |
| 6.86209 | 0.509047 | standard |
| 6.91021 | 0.95126 | standard |
| 6.92121 | 1.0 | standard |
| 7.33059 | 0.381718 | standard |
| 7.33204 | 0.386142 | standard |
| 7.34182 | 0.706565 | standard |
| 7.35159 | 0.358918 | standard |
| 7.35303 | 0.351264 | standard |
| 7.6382 | 0.729773 | standard |
| 7.63947 | 0.733565 | standard |
| 7.64856 | 0.718359 | standard |
| 7.65001 | 0.714268 | standard |
| 6.84232 | 0.499634 | standard |
| 6.85193 | 0.948101 | standard |
| 6.86145 | 0.500216 | standard |
| 6.91056 | 0.955158 | standard |
| 6.92086 | 1.001 | standard |
| 7.33127 | 0.368909 | standard |
| 7.33265 | 0.373337 | standard |
| 7.34172 | 0.708183 | standard |
| 7.35101 | 0.364067 | standard |
| 7.35223 | 0.360183 | standard |
| 7.63844 | 0.70475 | standard |
| 7.63982 | 0.708857 | standard |
| 7.64825 | 0.708863 | standard |
| 7.64963 | 0.704741 | standard |
| 6.84341 | 0.48704 | standard |
| 6.85193 | 0.936425 | standard |
| 6.86041 | 0.500783 | standard |
| 6.91115 | 0.933132 | standard |
| 6.92032 | 1.0 | standard |
| 7.33243 | 0.366393 | standard |
| 7.33366 | 0.370805 | standard |
| 7.34187 | 0.706627 | standard |
| 7.35 | 0.364444 | standard |
| 7.35106 | 0.36067 | standard |
| 7.63915 | 0.720043 | standard |
| 7.6402 | 0.723543 | standard |
| 7.64787 | 0.723547 | standard |
| 7.64892 | 0.720038 | standard |
| 6.84386 | 0.500802 | standard |
| 6.85193 | 0.968814 | standard |
| 6.86001 | 0.501053 | standard |
| 6.9114 | 0.961239 | standard |
| 6.92002 | 1.0 | standard |
| 7.33293 | 0.371002 | standard |
| 7.33406 | 0.375332 | standard |
| 7.34173 | 0.720059 | standard |
| 7.34947 | 0.36132 | standard |
| 7.3506 | 0.35692 | standard |
| 7.63931 | 0.711387 | standard |
| 7.64044 | 0.715389 | standard |
| 7.64767 | 0.734952 | standard |
| 7.64863 | 0.731551 | standard |
| 6.84425 | 0.510767 | standard |
| 6.85193 | 0.98737 | standard |
| 6.85961 | 0.510989 | standard |
| 6.9116 | 1.0 | standard |
| 6.91982 | 0.999872 | standard |
| 7.33342 | 0.377222 | standard |
| 7.33446 | 0.381607 | standard |
| 7.34176 | 0.734209 | standard |
| 7.34907 | 0.38161 | standard |
| 7.35011 | 0.377224 | standard |
| 7.63961 | 0.737368 | standard |
| 7.64064 | 0.741393 | standard |
| 7.64743 | 0.7414 | standard |
| 7.64847 | 0.737366 | standard |
| 6.845 | 0.511947 | standard |
| 6.85193 | 0.955382 | standard |
| 6.85887 | 0.51211 | standard |
| 6.91194 | 1.00198 | standard |
| 6.91948 | 1.00188 | standard |
| 7.33409 | 0.369042 | standard |
| 7.33508 | 0.373698 | standard |
| 7.34176 | 0.715187 | standard |
| 7.34849 | 0.385001 | standard |
| 7.3493 | 0.381329 | standard |
| 7.63997 | 0.721785 | standard |
| 7.64096 | 0.726402 | standard |
| 7.64711 | 0.726405 | standard |
| 7.6481 | 0.721784 | standard |
| 6.84604 | 0.510591 | standard |
| 6.85197 | 0.965934 | standard |
| 6.85783 | 0.510938 | standard |
| 6.91254 | 0.961134 | standard |
| 6.91893 | 1.0 | standard |
| 7.33526 | 0.365667 | standard |
| 7.33609 | 0.370103 | standard |
| 7.34172 | 0.70842 | standard |
| 7.34734 | 0.370105 | standard |
| 7.34818 | 0.365668 | standard |
| 7.64069 | 0.742692 | standard |
| 7.64134 | 0.745955 | standard |
| 7.64659 | 0.719195 | standard |
| 7.64742 | 0.715027 | standard |