Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

Anthranilic-acid

Simulation outputs:

InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) 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%
Show/Hide Spin System Matrix

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
0.484376 standard
0.913965 standard
0.532945 standard
0.942502 standard
1.0002 standard
0.432933 standard
0.775266 standard
0.382294 standard
0.781679 standard
0.783954 standard
0.783955 standard
0.781674 standard
3.8125e-05 standard
0.169317 standard
0.499188 standard
0.525368 standard
1.0 standard
0.49335 standard
0.31722 standard
0.288765 standard
0.560787 standard
0.359757 standard
1.6125e-05 standard
0.203308 standard
0.66079 standard
1.0 standard
0.383666 standard
0.336804 standard
0.338903 standard
0.143501 standard
0.140239 standard
0.515701 standard
0.391258 standard
9.125e-06 standard
0.211858 standard
0.794692 standard
1.0 standard
0.32255 standard
0.363197 standard
0.151067 standard
0.149531 standard
0.477332 standard
0.394736 standard
7.125e-06 standard
0.223054 standard
0.866707 standard
1.00001 standard
0.313202 standard
0.382686 standard
0.157124 standard
0.474632 standard
0.399458 standard
6.125e-06 standard
0.236722 standard
0.94236 standard
1.0 standard
0.315054 standard
0.411003 standard
0.168205 standard
0.486199 standard
0.418056 standard
2.125e-06 standard
0.410884 standard
0.889532 standard
0.91562 standard
0.630118 standard
1.00001 standard
0.432741 standard
0.690096 standard
0.317051 standard
0.733734 standard
0.734552 standard
0.684935 standard
1.125e-06 standard
0.324898 standard
0.641974 standard
1.00006 standard
0.721777 standard
0.315069 standard
0.536289 standard
0.255915 standard
0.555432 standard
0.557408 standard
0.53251 standard
1.125e-06 standard
0.469006 standard
0.900167 standard
0.600951 standard
0.961819 standard
1.00003 standard
0.431931 standard
0.76106 standard
0.374098 standard
0.797099 standard
0.758657 standard
0.756311 standard
0.484377 standard
0.913956 standard
0.532927 standard
0.942515 standard
1.0002 standard
0.432886 standard
0.775228 standard
0.382267 standard
0.781655 standard
0.783945 standard
0.791018 standard
0.489724 standard
0.917335 standard
0.530462 standard
0.962729 standard
1.00031 standard
0.431534 standard
0.788857 standard
0.388661 standard
0.786232 standard
0.788964 standard
0.788964 standard
0.786229 standard
0.493005 standard
0.922296 standard
0.518334 standard
0.953192 standard
1.00021 standard
0.423234 standard
0.426718 standard
0.7871 standard
0.399208 standard
0.783034 standard
0.785987 standard
0.785963 standard
0.783051 standard
0.50892 standard
0.917851 standard
0.523074 standard
0.965987 standard
1.00054 standard
0.435676 standard
0.78648 standard
0.405521 standard
0.806195 standard
0.806135 standard
0.515154 standard
0.923654 standard
0.507854 standard
0.978588 standard
1.00019 standard
0.427775 standard
0.791001 standard
0.40983 standard
0.782165 standard
0.785602 standard
0.785582 standard
0.782184 standard
0.517301 standard
0.934119 standard
0.519291 standard
0.957702 standard
1.00007 standard
0.414798 standard
0.418808 standard
0.79554 standard
0.402691 standard
0.398765 standard
0.815251 standard
0.815254 standard
0.502603 standard
0.931662 standard
0.50432 standard
1.00093 standard
1.00002 standard
0.415532 standard
0.793861 standard
0.414913 standard
0.796346 standard
0.799105 standard
0.826783 standard
0.52852 standard
0.928313 standard
0.529987 standard
1.00097 standard
1.00019 standard
0.423173 standard
0.809471 standard
0.423174 standard
0.813016 standard
0.815448 standard
0.815454 standard
0.813016 standard
0.515263 standard
0.929005 standard
0.516326 standard
1.00001 standard
0.999408 standard
0.431558 standard
0.796992 standard
0.415572 standard
0.798285 standard
0.801193 standard
0.801198 standard
0.798284 standard
0.516143 standard
0.93038 standard
0.517123 standard
0.967173 standard
1.00189 standard
0.418464 standard
0.794558 standard
0.418465 standard
0.806683 standard
0.806686 standard
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