Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

BMRB entry

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Download entry NMR-STAR

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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

3-4-Dihydroxyhydrocinnamate

Simulation outputs:

InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01207
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
Note 1 ethanol 5.3423,3.5574,1.1102

Sample description:

Compound Type Concentration
3,4-dihydroxyhydrocinnamate Solute Saturated1
ethanol Solvent 100%
TMS Reference 0.5%
Show/Hide Spin System Matrix

Spin System Matrix

17 14 20 15 16 18 19
17 6.674 8.062 0 1.0 1.0 0 0
14 0 6.478 2.075 0 0 0 0
20 0 0 6.66 1.0 1.0 0 0
15 0 0 0 2.739 -12.4 8.002 8.002
16 0 0 0 0 2.739 8.002 8.002
18 0 0 0 0 0 2.484 -12.4
19 0 0 0 0 0 0 2.484

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

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PPM Amplitude Peak Type
2.46796 0.454543 standard
2.48392 1.00001 standard
2.49989 0.579776 standard
2.72323 0.454579 standard
2.73912 0.775483 standard
2.75509 0.355143 standard
6.46782 0.296415 standard
6.47155 0.302602 standard
6.48386 0.348038 standard
6.4877 0.347059 standard
6.66007 0.622601 standard
6.66152 0.627053 standard
6.66369 0.597862 standard
6.68255 0.380134 standard
2.17649 0.0433243 standard
2.3094 0.0949592 standard
2.48703 0.604598 standard
2.59307 1.0 standard
2.62468 0.938949 standard
2.73471 0.482965 standard
2.91463 0.0790391 standard
3.04675 0.0391731 standard
6.31791 0.0801571 standard
6.34866 0.0880652 standard
6.55526 0.624343 standard
6.62579 0.934326 standard
6.81717 0.118005 standard
2.29474 0.0852471 standard
2.36755 0.187847 standard
2.48301 0.696867 standard
2.57584 0.832493 standard
2.64901 0.769468 standard
2.73984 0.545901 standard
2.85205 0.167033 standard
2.92768 0.073761 standard
6.37618 0.13369 standard
6.40194 0.150708 standard
6.5124 0.439913 standard
6.53716 0.561797 standard
6.63578 1.0 standard
6.76205 0.201182 standard
2.35039 0.122337 standard
2.39204 0.180342 standard
2.42479 0.18856 standard
2.48273 0.689527 standard
2.56381 0.72662 standard
2.66264 0.665457 standard
2.74025 0.555709 standard
2.7986 0.175758 standard
2.82977 0.149896 standard
2.87146 0.104279 standard
6.40429 0.169956 standard
6.42539 0.190477 standard
6.50573 0.423166 standard
6.52657 0.514936 standard
6.64275 1.0 standard
6.73658 0.253077 standard
2.36813 0.139014 standard
2.4012 0.188726 standard
2.43858 0.218589 standard
2.48289 0.686995 standard
2.55807 0.691452 standard
2.6684 0.631043 standard
2.74023 0.559919 standard
2.78295 0.200738 standard
2.82162 0.155073 standard
2.8533 0.118736 standard
6.41341 0.183622 standard
6.43257 0.204444 standard
6.50346 0.415229 standard
6.52248 0.496431 standard
6.64538 1.0 standard
6.7285 0.27094 standard
2.38199 0.154178 standard
2.40875 0.197344 standard
2.44846 0.250075 standard
2.48303 0.686306 standard
2.55277 0.661391 standard
2.67356 0.602566 standard
2.74027 0.563428 standard
2.81459 0.161974 standard
2.83851 0.132672 standard
6.42058 0.194811 standard
6.4381 0.215135 standard
6.50161 0.407206 standard
6.51899 0.479538 standard
6.64741 1.0 standard
6.72222 0.284834 standard
2.43993 0.267929 standard
2.4442 0.278363 standard
2.4831 0.753167 standard
2.52107 0.564371 standard
2.70225 0.482858 standard
2.74134 0.649868 standard
2.78063 0.25256 standard
6.45111 0.243818 standard
6.46053 0.263888 standard
6.4914 0.355534 standard
6.50078 0.38582 standard
6.6565 1.0 standard
6.69629 0.333636 standard
2.45667 0.370201 standard
2.48325 0.895287 standard
2.50958 0.583925 standard
2.71358 0.475321 standard
2.73985 0.73651 standard
2.76637 0.313369 standard
6.46053 0.274563 standard
6.46691 0.288482 standard
6.48735 0.358988 standard
6.49373 0.372333 standard
6.66129 1.00003 standard
6.68848 0.36593 standard
2.46377 0.436386 standard
2.48368 1.00012 standard
2.50359 0.603341 standard
2.71951 0.479608 standard
2.73939 0.787676 standard
2.75932 0.351528 standard
6.46508 0.299318 standard
6.46983 0.306337 standard
6.4852 0.363637 standard
6.48997 0.370352 standard
6.66263 0.883375 standard
6.68473 0.387887 standard
2.46796 0.454553 standard
2.48392 1.00001 standard
2.49989 0.579749 standard
2.72323 0.455221 standard
2.73912 0.775416 standard
2.75509 0.355117 standard
6.46782 0.296405 standard
6.47155 0.302589 standard
6.48386 0.348009 standard
6.4877 0.347032 standard
6.66006 0.622388 standard
6.66152 0.626756 standard
6.66367 0.597147 standard
6.68255 0.380117 standard
2.47079 0.463449 standard
2.48407 1.00053 standard
2.4974 0.572632 standard
2.7257 0.437938 standard
2.73899 0.771313 standard
2.75227 0.357804 standard
6.46956 0.294332 standard
6.47277 0.298577 standard
6.48294 0.339225 standard
6.48614 0.335536 standard
6.65976 0.590241 standard
6.66759 0.472358 standard
6.68114 0.377817 standard
2.47277 0.46844 standard
2.48417 1.00072 standard
2.49556 0.556689 standard
2.72747 0.427413 standard
2.73889 0.76471 standard
2.7503 0.357658 standard
6.47084 0.295217 standard
6.47347 0.299133 standard
6.48232 0.330785 standard
6.48507 0.327162 standard
6.65957 0.564254 standard
6.66855 0.442267 standard
6.68007 0.371617 standard
2.47356 0.46877 standard
2.48419 1.00025 standard
2.49487 0.55054 standard
2.72822 0.429507 standard
2.73883 0.764287 standard
2.74952 0.364516 standard
6.47132 0.29329 standard
6.47388 0.2975 standard
6.48202 0.329494 standard
6.48458 0.32573 standard
6.65956 0.560577 standard
6.66898 0.430949 standard
6.67967 0.372499 standard
2.4742 0.471129 standard
2.48424 1.00039 standard
2.49423 0.54815 standard
2.72887 0.424853 standard
2.73884 0.755917 standard
2.74882 0.361703 standard
6.47171 0.29251 standard
6.47409 0.296526 standard
6.48182 0.326381 standard
6.48419 0.322764 standard
6.65956 0.55444 standard
6.66927 0.418373 standard
6.67941 0.371575 standard
2.47539 0.471832 standard
2.48426 1.00173 standard
2.49319 0.546632 standard
2.72996 0.420919 standard
2.73879 0.757922 standard
2.74769 0.368548 standard
6.47247 0.293047 standard
6.47459 0.297559 standard
6.48141 0.324917 standard
6.48351 0.321203 standard
6.65961 0.551988 standard
6.66976 0.411136 standard
6.67881 0.36848 standard
2.47584 0.47655 standard
2.48429 1.00045 standard
2.49269 0.541458 standard
2.73041 0.4191 standard
2.73876 0.757933 standard
2.74718 0.364042 standard
6.47279 0.292949 standard
6.4748 0.297122 standard
6.48121 0.322075 standard
6.48322 0.318253 standard
6.65956 0.5476 standard
6.67009 0.411391 standard
6.67848 0.372103 standard
2.47633 0.477191 standard
2.4843 1.00027 standard
2.49229 0.538392 standard
2.7308 0.416364 standard
2.73877 0.759328 standard
2.74679 0.367206 standard
6.47298 0.292874 standard
6.4749 0.296872 standard
6.4811 0.320567 standard
6.48302 0.316888 standard
6.65962 0.544445 standard
6.67027 0.408453 standard
6.6783 0.371981 standard
2.47708 0.482995 standard
2.48431 1.0 standard
2.49155 0.539158 standard
2.7315 0.413695 standard
2.73874 0.748744 standard
2.74606 0.368171 standard
6.47347 0.296157 standard
6.4752 0.300187 standard
6.4808 0.316307 standard
6.48253 0.312497 standard
6.65961 0.542564 standard
6.67057 0.400342 standard
6.67791 0.377421 standard
2.47822 0.488651 standard
2.48436 1.00385 standard
2.49051 0.53636 standard
2.73258 0.405101 standard
2.73872 0.753795 standard
2.74486 0.369772 standard
6.47425 0.296713 standard
6.47571 0.300823 standard
6.48039 0.314418 standard
6.48185 0.3105 standard
6.65966 0.539695 standard
6.67119 0.397387 standard
6.67731 0.370946 standard
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