Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

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Gateway cross link

Download simulation data

View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

7-Hydroxyflavone

Simulation outputs:

InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,17H Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00999
Temperature 298 K
pH 7.4
InChI InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,17H
Note 1 Large impurity at 3.4
Note 2 Processed by Kirsten Gasser

Sample description:

Compound Type Concentration
7-Hydroxyflavone solute 100mM
DMSO solvent 100.0%
TMS reference 0.05%
Show/Hide Spin System Matrix

Spin System Matrix

19 20 21 22 23 24 25 26 27
19 7.582 8.144 8.144 1.265 1.265 0 0 0 0
20 0 7.56 1.506 8.509 0 0 0 0 0
21 0 0 7.56 0 8.509 0 0 0 0
22 0 0 0 8.057 1.506 0 0 0 0
23 0 0 0 0 8.057 0 0 0 0
24 0 0 0 0 0 6.932 8.74 2.271 0
25 0 0 0 0 0 0 7.889 0 0
26 0 0 0 0 0 0 0 7.006 0
27 0 0 0 0 0 0 0 0 6.905

Spectra

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

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PPM Amplitude Peak Type
1.0 standard
0.256816 standard
0.279995 standard
0.250988 standard
0.280769 standard
0.552637 standard
0.496569 standard
0.0850183 standard
0.0564367 standard
0.110876 standard
0.0780555 standard
0.417796 standard
0.131693 standard
0.39389 standard
0.767218 standard
0.281087 standard
0.123598 standard
0.111566 standard
0.0312145 standard
0.0334009 standard
0.016694 standard
0.500744 standard
0.500758 standard
0.011016 standard
0.0138264 standard
0.455091 standard
0.390172 standard
0.173725 standard
0.434385 standard
0.338922 standard
0.0482997 standard
0.00624592 standard
2.3125e-05 standard
0.144939 standard
0.26569 standard
0.901879 standard
0.426006 standard
1.0 standard
0.0873814 standard
0.34074 standard
0.237218 standard
0.521238 standard
0.765381 standard
0.178593 standard
0.194746 standard
0.382193 standard
0.199714 standard
0.169019 standard
0.474145 standard
0.402838 standard
0.333889 standard
0.226038 standard
0.170137 standard
0.179594 standard
0.148896 standard
0.0269291 standard
1.0125e-05 standard
0.161745 standard
0.288884 standard
0.867235 standard
1.00002 standard
0.00968312 standard
0.00998713 standard
0.0942876 standard
0.376505 standard
0.247542 standard
0.528682 standard
0.373273 standard
0.365033 standard
0.711969 standard
0.126331 standard
0.028321 standard
0.119268 standard
0.311904 standard
0.0849681 standard
0.302186 standard
0.355055 standard
0.444865 standard
0.20726 standard
0.283333 standard
0.228103 standard
0.184278 standard
0.191908 standard
0.176096 standard
0.030342 standard
0.0111531 standard
6.125e-06 standard
0.202904 standard
0.390006 standard
1.00002 standard
0.134987 standard
0.956612 standard
0.295376 standard
0.012043 standard
0.0136761 standard
0.113854 standard
0.090334 standard
0.441314 standard
0.614297 standard
0.812613 standard
0.182702 standard
0.128052 standard
0.0229084 standard
0.0551981 standard
0.442671 standard
0.414247 standard
0.156236 standard
0.399483 standard
0.233505 standard
0.215909 standard
0.353725 standard
0.272631 standard
0.227825 standard
0.237644 standard
0.223357 standard
0.0386431 standard
0.0135862 standard
5.125e-06 standard
0.208306 standard
1.0 standard
0.147692 standard
0.602703 standard
0.742443 standard
0.307033 standard
0.012576 standard
0.0142811 standard
0.115404 standard
0.0884561 standard
0.434799 standard
0.408274 standard
0.610712 standard
0.810113 standard
0.175116 standard
0.121984 standard
0.020963 standard
0.0352407 standard
0.465308 standard
0.396486 standard
0.123406 standard
0.382234 standard
0.207567 standard
0.35979 standard
0.232824 standard
0.241756 standard
0.227427 standard
0.0399023 standard
0.0157871 standard
4.125e-06 standard
0.211154 standard
1.0 standard
0.157675 standard
0.465074 standard
0.665935 standard
0.320018 standard
0.0131551 standard
0.0147701 standard
0.116106 standard
0.0856132 standard
0.421067 standard
0.403599 standard
0.598622 standard
0.800007 standard
0.167607 standard
0.115596 standard
0.0193933 standard
0.0181944 standard
0.469506 standard
0.409168 standard
0.0650057 standard
0.365607 standard
0.198412 standard
0.356936 standard
0.244829 standard
0.22698 standard
0.039584 standard
0.0150831 standard
1.125e-06 standard
1.0001 standard
0.295542 standard
0.195203 standard
0.278977 standard
0.510363 standard
0.380293 standard
0.0227091 standard
0.0231764 standard
0.0212371 standard
0.0966871 standard
0.3591 standard
0.367609 standard
0.594997 standard
0.638866 standard
0.107846 standard
0.0158928 standard
0.438875 standard
0.407048 standard
0.00974435 standard
0.0282792 standard
0.0631009 standard
0.325175 standard
0.169851 standard
0.305752 standard
0.298397 standard
0.233226 standard
0.099558 standard
0.0330722 standard
0.0181828 standard
0.0116565 standard
1.00001 standard
0.281816 standard
0.289315 standard
0.239736 standard
0.296517 standard
0.567151 standard
0.470761 standard
0.0454543 standard
0.0346108 standard
0.108787 standard
0.108482 standard
0.0892166 standard
0.410542 standard
0.301519 standard
0.263557 standard
0.69611 standard
0.715097 standard
0.144177 standard
0.134731 standard
0.0819708 standard
0.0208937 standard
0.0152648 standard
0.00772262 standard
0.502519 standard
0.486683 standard
0.00883404 standard
0.0233612 standard
0.0347683 standard
0.400555 standard
0.218455 standard
0.313274 standard
0.18049 standard
0.394218 standard
0.289632 standard
0.045232 standard
0.013377 standard
0.013433 standard
1.0 standard
0.257799 standard
0.283065 standard
0.246935 standard
0.286477 standard
0.558923 standard
0.487737 standard
0.0681683 standard
0.0458816 standard
0.106371 standard
0.0756517 standard
0.415195 standard
0.295194 standard
0.293164 standard
0.683486 standard
0.433841 standard
0.117518 standard
0.118431 standard
0.108678 standard
0.0909907 standard
0.029273 standard
0.0248751 standard
0.0119351 standard
0.502006 standard
0.49745 standard
0.0157318 standard
0.0216373 standard
0.430749 standard
0.353574 standard
0.185172 standard
0.171698 standard
0.42215 standard
0.312853 standard
0.050863 standard
0.00968784 standard
0.0108156 standard
1.0 standard
0.256807 standard
0.279981 standard
0.250983 standard
0.280755 standard
0.552614 standard
0.496561 standard
0.0850313 standard
0.0564345 standard
0.110869 standard
0.0780465 standard
0.417719 standard
0.131659 standard
0.393751 standard
0.76706 standard
0.280998 standard
0.123573 standard
0.111562 standard
0.0312175 standard
0.0334108 standard
0.0166977 standard
0.500744 standard
0.500757 standard
0.011005 standard
0.0138114 standard
0.452087 standard
0.390308 standard
0.173717 standard
0.434338 standard
0.338892 standard
0.0482897 standard
0.00624292 standard
1.0 standard
0.255927 standard
0.276396 standard
0.253679 standard
0.277268 standard
0.547844 standard
0.502871 standard
0.0955201 standard
0.0694218 standard
0.117242 standard
0.421396 standard
0.138766 standard
0.589204 standard
0.436457 standard
0.256101 standard
0.0975956 standard
0.15067 standard
0.136372 standard
0.0267744 standard
0.0331133 standard
0.0414945 standard
0.021375 standard
0.501179 standard
0.501186 standard
0.00760066 standard
0.00872686 standard
0.449681 standard
0.404912 standard
0.168726 standard
0.447467 standard
0.361836 standard
0.0507616 standard
0.0100549 standard
1.0 standard
0.256652 standard
0.274996 standard
0.255115 standard
0.275001 standard
0.544299 standard
0.505511 standard
0.101294 standard
0.0813981 standard
0.124398 standard
0.427597 standard
0.171365 standard
0.457183 standard
0.464004 standard
0.371689 standard
0.202092 standard
0.0877797 standard
0.172496 standard
0.168295 standard
0.0328505 standard
0.036055 standard
0.0489268 standard
0.0261357 standard
0.501366 standard
0.501371 standard
0.00503708 standard
0.428396 standard
0.41011 standard
0.15925 standard
0.47918 standard
0.37947 standard
0.0532057 standard
1.0 standard
0.256728 standard
0.274224 standard
0.256488 standard
0.274857 standard
0.54437 standard
0.508154 standard
0.105516 standard
0.0873855 standard
0.126385 standard
0.430163 standard
0.184132 standard
0.444721 standard
0.424257 standard
0.226499 standard
0.325903 standard
0.190984 standard
0.085554 standard
0.190291 standard
0.189525 standard
0.036097 standard
0.0377048 standard
0.0524227 standard
0.0279889 standard
0.501437 standard
0.498876 standard
0.42278 standard
0.406754 standard
0.157717 standard
0.489428 standard
0.381243 standard
0.0542747 standard
1.0 standard
0.257033 standard
0.27374 standard
0.2563 standard
0.273504 standard
0.543605 standard
0.509464 standard
0.107321 standard
0.0932524 standard
0.130205 standard
0.441423 standard
0.198295 standard
0.426382 standard
0.406627 standard
0.212319 standard
0.307596 standard
0.184588 standard
0.0842547 standard
0.205019 standard
0.0392519 standard
0.0389996 standard
0.0555248 standard
0.0297666 standard
0.501496 standard
0.501499 standard
0.414821 standard
0.4124 standard
0.159609 standard
0.492424 standard
0.387967 standard
0.0550843 standard
1.0 standard
0.258303 standard
0.273508 standard
0.257972 standard
0.273186 standard
0.539851 standard
0.509068 standard
0.117604 standard
0.109108 standard
0.14062 standard
0.450463 standard
0.428506 standard
0.0956064 standard
0.158756 standard
0.285554 standard
0.170361 standard
0.0829008 standard
0.239264 standard
0.0451096 standard
0.0418579 standard
0.0617201 standard
0.0333534 standard
0.501564 standard
0.501566 standard
0.406111 standard
0.413999 standard
0.160718 standard
0.480055 standard
0.398219 standard
0.0572916 standard
1.0 standard
0.258191 standard
0.272803 standard
0.258034 standard
0.272416 standard
0.540335 standard
0.511138 standard
0.123379 standard
0.143018 standard
0.454945 standard
0.416123 standard
0.091829 standard
0.151767 standard
0.277388 standard
0.165383 standard
0.0826893 standard
0.254155 standard
0.0477415 standard
0.0432163 standard
0.0645387 standard
0.0351415 standard
0.501586 standard
0.501588 standard
0.407634 standard
0.409992 standard
0.159241 standard
0.485012 standard
0.404998 standard
0.0585889 standard
1.0 standard
0.260981 standard
0.269479 standard
0.258212 standard
0.271825 standard
0.538667 standard
0.516494 standard
0.127139 standard
0.149379 standard
0.467916 standard
0.41886 standard
0.0899308 standard
0.149058 standard
0.269331 standard
0.163367 standard
0.0830162 standard
0.267026 standard
0.0505568 standard
0.0446766 standard
0.0673335 standard
0.0370005 standard
0.501598 standard
0.501599 standard
0.397112 standard
0.375439 standard
0.405284 standard
0.15575 standard
0.476428 standard
0.394278 standard
0.0592572 standard
1.0 standard
0.263015 standard
0.267049 standard
0.259736 standard
0.270026 standard
0.534798 standard
0.520427 standard
0.135904 standard
0.156363 standard
0.470229 standard
0.402768 standard
0.0865304 standard
0.141534 standard
0.25864 standard
0.155769 standard
0.0831635 standard
0.271708 standard
0.05544 standard
0.0466708 standard
0.0722623 standard
0.0408865 standard
0.501631 standard
0.501632 standard
0.412363 standard
0.401736 standard
0.417561 standard
0.155827 standard
0.472462 standard
0.407681 standard
0.0611279 standard
1.0 standard
0.262795 standard
0.266465 standard
0.265055 standard
0.26682 standard
0.52731 standard
0.521844 standard
0.170168 standard
0.513374 standard
0.422024 standard
0.0846435 standard
0.133802 standard
0.239483 standard
0.143248 standard
0.0850954 standard
0.288351 standard
0.0634419 standard
0.0504883 standard
0.08038 standard
0.0461492 standard
0.501748 standard
0.501749 standard
0.399644 standard
0.412741 standard
0.427882 standard
0.164077 standard
0.475253 standard
0.433231 standard
0.0671641 standard
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