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)

5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one

Simulation outputs:

InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01470
Temperature 298 K
pH 7.4
InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
Note 1 Processed by Tevin Li

Sample description:

Compound Type Concentration
5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one solute 100mM
Methanol-d4 solvent 100.0%
TMS reference 0.05%
Show/Hide Spin System Matrix

Spin System Matrix

21 22 23 24 25 26 27 28 29
21 7.301 2.041 7.878 0 0 0 0 0 0
22 0 7.302 0 9.147 0 0 0 0 0
23 0 0 6.812 1.899 0 0 0 0 0
24 0 0 0 6.811 0 0 0 0 0
25 0 0 0 0 5.877 2.808 0 0 0
26 0 0 0 0 0 5.887 0 0 0
27 0 0 0 0 0 0 2.672 -16.905 2.897
28 0 0 0 0 0 0 0 3.094 13.202
29 0 0 0 0 0 0 0 0 5.311

Spectra

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PPM Amplitude Peak Type
0.304175 standard
0.305925 standard
0.356575 standard
0.354872 standard
0.338759 standard
0.346456 standard
0.299737 standard
0.290498 standard
0.330764 standard
0.331533 standard
0.331534 standard
0.330766 standard
0.388994 standard
1.00005 standard
1.00005 standard
0.388994 standard
0.894812 standard
0.969872 standard
0.988358 standard
0.900249 standard
0.0250292 standard
0.050987 standard
0.227835 standard
0.295808 standard
0.294765 standard
0.226101 standard
0.0190402 standard
0.0621 standard
0.00714612 standard
0.149938 standard
0.13602 standard
0.117184 standard
0.112152 standard
1.0 standard
0.216459 standard
0.105569 standard
0.538505 standard
0.535846 standard
0.103437 standard
0.217774 standard
0.049195 standard
0.0677796 standard
0.208849 standard
0.201681 standard
0.199876 standard
0.204313 standard
0.042667 standard
0.075078 standard
0.144635 standard
0.138883 standard
0.122401 standard
0.119917 standard
1.0 standard
0.270454 standard
0.123357 standard
0.49278 standard
0.492603 standard
0.121424 standard
0.27242 standard
0.0675654 standard
0.0805595 standard
0.198638 standard
0.189464 standard
0.184912 standard
0.192136 standard
0.0615792 standard
0.085384 standard
0.143811 standard
0.142443 standard
0.126493 standard
0.124801 standard
1.0 standard
0.302744 standard
0.135081 standard
0.472892 standard
0.474145 standard
0.132611 standard
0.305436 standard
0.0749489 standard
0.0860011 standard
0.194874 standard
0.186233 standard
0.180656 standard
0.188364 standard
0.069276 standard
0.089854 standard
0.144276 standard
0.143848 standard
0.128588 standard
0.127094 standard
1.0 standard
0.315234 standard
0.468217 standard
0.470548 standard
0.318261 standard
0.0815438 standard
0.0910494 standard
0.192642 standard
0.1842 standard
0.177867 standard
0.185721 standard
0.0762115 standard
0.093945 standard
0.145087 standard
0.145721 standard
0.130869 standard
0.12957 standard
1.0 standard
0.327009 standard
0.466429 standard
0.46916 standard
0.329735 standard
0.139281 standard
0.143065 standard
0.211462 standard
0.207813 standard
0.198467 standard
0.205273 standard
0.135881 standard
0.139429 standard
0.178947 standard
0.179465 standard
0.172908 standard
0.172226 standard
0.122585 standard
1.0 standard
0.122585 standard
0.457208 standard
0.551356 standard
0.55835 standard
0.462653 standard
0.218371 standard
0.221288 standard
0.287395 standard
0.284587 standard
0.273756 standard
0.277691 standard
0.216589 standard
0.211184 standard
0.253786 standard
0.253832 standard
0.253808 standard
0.25319 standard
0.223087 standard
1.00013 standard
1.00013 standard
0.223087 standard
0.677686 standard
0.769987 standard
0.782261 standard
0.686224 standard
0.26953 standard
0.271645 standard
0.330067 standard
0.328015 standard
0.313824 standard
0.320257 standard
0.266361 standard
0.25812 standard
0.300152 standard
0.300867 standard
0.30087 standard
0.300156 standard
0.312283 standard
1.00068 standard
1.00068 standard
0.312283 standard
0.806284 standard
0.896259 standard
0.908861 standard
0.813391 standard
0.304211 standard
0.305963 standard
0.356022 standard
0.35431 standard
0.338792 standard
0.346723 standard
0.300049 standard
0.290531 standard
0.330798 standard
0.331573 standard
0.331039 standard
0.330251 standard
0.389064 standard
1.00005 standard
1.00005 standard
0.389064 standard
0.890891 standard
0.969947 standard
0.984887 standard
0.900404 standard
0.318022 standard
0.319272 standard
0.362546 standard
0.361349 standard
0.344841 standard
0.353921 standard
0.313996 standard
0.303553 standard
0.340669 standard
0.341482 standard
0.341483 standard
0.34067 standard
0.436374 standard
0.970869 standard
0.970869 standard
0.436374 standard
0.916038 standard
0.989437 standard
1.00146 standard
0.919169 standard
0.325622 standard
0.326665 standard
0.365435 standard
0.364449 standard
0.346767 standard
0.355984 standard
0.32096 standard
0.310585 standard
0.3463 standard
0.347116 standard
0.347116 standard
0.346301 standard
0.469598 standard
0.940781 standard
0.940781 standard
0.469598 standard
0.927436 standard
0.403211 standard
0.985123 standard
1.00169 standard
0.918409 standard
0.329967 standard
0.330937 standard
0.366775 standard
0.365847 standard
0.34866 standard
0.358243 standard
0.325183 standard
0.314498 standard
0.34874 standard
0.349575 standard
0.349575 standard
0.348741 standard
0.486897 standard
0.932266 standard
0.932266 standard
0.486897 standard
0.919172 standard
0.986848 standard
1.00176 standard
0.908158 standard
0.334057 standard
0.334957 standard
0.368946 standard
0.368084 standard
0.350211 standard
0.35991 standard
0.328594 standard
0.317848 standard
0.350959 standard
0.351831 standard
0.351831 standard
0.35096 standard
0.503533 standard
0.924924 standard
0.924924 standard
0.503533 standard
0.93146 standard
0.411159 standard
0.988428 standard
1.00199 standard
0.920155 standard
0.337098 standard
0.337913 standard
0.369435 standard
0.368667 standard
0.350655 standard
0.360479 standard
0.332347 standard
0.321603 standard
0.353097 standard
0.353972 standard
0.353973 standard
0.353097 standard
0.523637 standard
0.904695 standard
0.904695 standard
0.523637 standard
0.921178 standard
0.408276 standard
0.989002 standard
1.00161 standard
0.908873 standard
0.340694 standard
0.342025 standard
0.371708 standard
0.370406 standard
0.352484 standard
0.362251 standard
0.335976 standard
0.325281 standard
0.355992 standard
0.356858 standard
0.356858 standard
0.355992 standard
0.53698 standard
0.901086 standard
0.901086 standard
0.53698 standard
0.925537 standard
0.993574 standard
1.00199 standard
0.904838 standard
0.344552 standard
0.345669 standard
0.371522 standard
0.370423 standard
0.352885 standard
0.363016 standard
0.339218 standard
0.328251 standard
0.358427 standard
0.35927 standard
0.359271 standard
0.358427 standard
0.546181 standard
0.895653 standard
0.895653 standard
0.546181 standard
0.918794 standard
0.416393 standard
0.987349 standard
1.00175 standard
0.902036 standard
0.349705 standard
0.350384 standard
0.373874 standard
0.373225 standard
0.355895 standard
0.366472 standard
0.34477 standard
0.333461 standard
0.363527 standard
0.364388 standard
0.363083 standard
0.362191 standard
0.568519 standard
0.891059 standard
0.891059 standard
0.568519 standard
0.912554 standard
0.999943 standard
1.00172 standard
0.891261 standard
0.355308 standard
0.356186 standard
0.377827 standard
0.376986 standard
0.35838 standard
0.368742 standard
0.350202 standard
0.3392 standard
0.367739 standard
0.3686 standard
0.367053 standard
0.366156 standard
0.597651 standard
0.875131 standard
0.875131 standard
0.597651 standard
0.905513 standard
1.00007 standard
0.999119 standard
0.840215 standard
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