Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

3A,6a-dimethylperhydropentalene-1,4-dione

Simulation outputs:

InChI=1S/C10H14O2/c1-9-5-3-8(12)10(9,2)6-4-7(9)11/h3-6H2,1-2H3/t9-,10-/m1/s1 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03899
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H14O2/c1-9-5-3-8(12)10(9,2)6-4-7(9)11/h3-6H2,1-2H3/t9-,10-/m1/s1
Note 1
Note 2 assume
Note 3 23=25
Note 4 26=24
Note 5 19=21
Note 6 20=22

Sample description:

Compound Type Concentration
3A,6a-dimethylperhydropentalene-1,4-dione Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
Show/Hide Spin System Matrix

Spin System Matrix

13 14 15 16 17 18 19 20 21 22 23 24 25 26
13 1.067 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0 0
14 0 1.067 -14.0 0 0 0 0 0 0 0 0 0 0 0
15 0 0 1.067 0 0 0 0 0 0 0 0 0 0 0
16 0 0 0 1.067 -14.0 -14.0 0 0 0 0 0 0 0 0
17 0 0 0 0 1.067 -14.0 0 0 0 0 0 0 0 0
18 0 0 0 0 0 1.067 0 0 0 0 0 0 0 0
19 0 0 0 0 0 0 1.795 -14.0 0 0 8.05 8.05 0 0
20 0 0 0 0 0 0 0 1.795 0 0 8.05 8.05 0 0
21 0 0 0 0 0 0 0 0 2.308 14.91 0 0 8.05 8.05
22 0 0 0 0 0 0 0 0 0 2.411 0 0 8.05 8.05
23 0 0 0 0 0 0 0 0 0 0 1.768 13.0 0 0
24 0 0 0 0 0 0 0 0 0 0 0 1.931 0 0
25 0 0 0 0 0 0 0 0 0 0 0 0 1.795 -14.0
26 0 0 0 0 0 0 0 0 0 0 0 0 0 1.795

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
0.0396339 standard
0.0458841 standard
0.0484023 standard
0.05547 standard
0.052728 standard
0.0533131 standard
0.0535447 standard
0.047684 standard
0.0431121 standard
0.0524567 standard
0.0531837 standard
0.049265 standard
0.0593993 standard
0.0473447 standard
0.0459357 standard
0.0444379 standard
0.0351926 standard
0.0364449 standard
0.0373594 standard
0.0349784 standard
0.0601904 standard
0.0597636 standard
0.062071 standard
0.0513021 standard
0.056725 standard
0.0625581 standard
0.0590401 standard
0.0550381 standard
0.0385689 standard
0.0379401 standard
0.035952 standard
0.0312947 standard
1.0 standard
0.0176141 standard
0.0179951 standard
0.0381681 standard
0.061 standard
0.066389 standard
0.0714991 standard
0.144431 standard
0.091643 standard
0.191666 standard
0.21231 standard
0.271984 standard
0.132399 standard
0.0787382 standard
0.057776 standard
0.0366123 standard
1.0 standard
0.0140893 standard
0.029511 standard
0.04621 standard
0.0379651 standard
0.0770481 standard
0.0821871 standard
0.059542 standard
0.102086 standard
0.087305 standard
0.0893392 standard
0.117637 standard
0.302895 standard
0.107687 standard
0.121137 standard
0.125201 standard
0.0631941 standard
0.0485991 standard
0.00347312 standard
1.0 standard
0.018054 standard
0.0378593 standard
0.0500497 standard
0.0410221 standard
0.108957 standard
0.112134 standard
0.0697583 standard
0.0741424 standard
0.100198 standard
0.034316 standard
0.0817227 standard
0.167723 standard
0.178178 standard
0.0985971 standard
0.12335 standard
0.1325 standard
0.0682243 standard
0.055201 standard
0.00803312 standard
0.00375312 standard
1.0 standard
0.0198163 standard
0.0396891 standard
0.0513794 standard
0.042563 standard
0.115826 standard
0.083789 standard
0.0503149 standard
0.067355 standard
0.0708426 standard
0.101144 standard
0.0284671 standard
0.0369611 standard
0.0641667 standard
0.139607 standard
0.152098 standard
0.0985952 standard
0.1189 standard
0.12824 standard
0.0711533 standard
0.0573716 standard
0.00895412 standard
0.00461812 standard
1.0 standard
0.0215564 standard
0.0400431 standard
0.0522146 standard
0.0437262 standard
0.114443 standard
0.076847 standard
0.045923 standard
0.0658313 standard
0.0686645 standard
0.0908285 standard
0.027626 standard
0.0505481 standard
0.0546693 standard
0.124515 standard
0.136624 standard
0.0989882 standard
0.114804 standard
0.123097 standard
0.0749111 standard
0.0587885 standard
0.00940012 standard
0.00993325 standard
0.005506 standard
1.0 standard
0.0310017 standard
0.0422762 standard
0.0441821 standard
0.0547081 standard
0.049697 standard
0.065412 standard
0.0670315 standard
0.0592569 standard
0.0431584 standard
0.058364 standard
0.0592866 standard
0.0708881 standard
0.0395422 standard
0.0383021 standard
0.0486795 standard
0.0243462 standard
0.0192441 standard
0.0192188 standard
0.0191613 standard
0.0850304 standard
0.0794125 standard
0.0931375 standard
0.0973682 standard
0.0725524 standard
0.092154 standard
0.0782094 standard
0.0612732 standard
0.026792 standard
0.0201654 standard
0.0198561 standard
0.0144516 standard
1.0 standard
0.0348179 standard
0.0435218 standard
0.0457939 standard
0.0552131 standard
0.0517422 standard
0.0580352 standard
0.0592583 standard
0.0537399 standard
0.0430743 standard
0.0556529 standard
0.0563872 standard
0.0452399 standard
0.0650943 standard
0.0437323 standard
0.0421996 standard
0.0459887 standard
0.0284765 standard
0.0266799 standard
0.0270281 standard
0.0256048 standard
0.0732201 standard
0.0695788 standard
0.0748364 standard
0.058825 standard
0.072838 standard
0.0763623 standard
0.0691817 standard
0.0591366 standard
0.0315574 standard
0.0275093 standard
0.0264201 standard
0.0211535 standard
1.0 standard
0.0370839 standard
0.044647 standard
0.046821 standard
0.0551728 standard
0.0525316 standard
0.0551178 standard
0.0558412 standard
0.0508999 standard
0.0430802 standard
0.0540357 standard
0.0548895 standard
0.0475494 standard
0.0623646 standard
0.0457019 standard
0.0443054 standard
0.0451338 standard
0.0317106 standard
0.0312821 standard
0.0318211 standard
0.0298757 standard
0.0668287 standard
0.0651668 standard
0.0686248 standard
0.0545681 standard
0.0644178 standard
0.0695258 standard
0.0645326 standard
0.0570976 standard
0.0348111 standard
0.0321771 standard
0.0308121 standard
0.0257506 standard
1.0 standard
0.0388669 standard
0.0452614 standard
0.0474495 standard
0.0548258 standard
0.052306 standard
0.0540693 standard
0.054726 standard
0.048834 standard
0.0431171 standard
0.053144 standard
0.0538919 standard
0.0488368 standard
0.0608119 standard
0.0468111 standard
0.0453811 standard
0.0447929 standard
0.0339096 standard
0.0345162 standard
0.0351758 standard
0.0328154 standard
0.0630165 standard
0.0621874 standard
0.0647476 standard
0.0527222 standard
0.0595829 standard
0.0654514 standard
0.061041 standard
0.0556229 standard
0.0371244 standard
0.0354355 standard
0.0339451 standard
0.0292476 standard
1.0 standard
0.0396999 standard
0.0458141 standard
0.0483694 standard
0.055515 standard
0.052781 standard
0.0533701 standard
0.0535555 standard
0.047625 standard
0.0430891 standard
0.0524527 standard
0.0532067 standard
0.049255 standard
0.0593583 standard
0.0473468 standard
0.0459297 standard
0.0444298 standard
0.0351436 standard
0.036523 standard
0.0374054 standard
0.0349382 standard
0.0602094 standard
0.0597284 standard
0.0621183 standard
0.0513431 standard
0.056713 standard
0.0625282 standard
0.0589942 standard
0.0550611 standard
0.0385639 standard
0.0379281 standard
0.035949 standard
0.0312887 standard
1.0 standard
0.04032 standard
0.0460724 standard
0.0484091 standard
0.0553508 standard
0.0530232 standard
0.0530293 standard
0.0534331 standard
0.046895 standard
0.0431001 standard
0.052169 standard
0.0529521 standard
0.0500182 standard
0.058632 standard
0.0478599 standard
0.0464741 standard
0.0442409 standard
0.0361867 standard
0.0380689 standard
0.0390063 standard
0.0365933 standard
0.0582414 standard
0.0581825 standard
0.0600258 standard
0.0503161 standard
0.054703 standard
0.0613098 standard
0.0579581 standard
0.0540587 standard
0.039786 standard
0.039439 standard
0.0375589 standard
0.0328727 standard
1.0 standard
0.040519 standard
0.0463637 standard
0.0486667 standard
0.0549309 standard
0.0525645 standard
0.0527522 standard
0.0530428 standard
0.046678 standard
0.043119 standard
0.0518249 standard
0.0526666 standard
0.0503433 standard
0.0584007 standard
0.0479383 standard
0.0465224 standard
0.0441839 standard
0.0366617 standard
0.0385618 standard
0.0395474 standard
0.0372662 standard
0.057553 standard
0.0574594 standard
0.0592614 standard
0.0499001 standard
0.053933 standard
0.0600464 standard
0.0569471 standard
0.0535166 standard
0.0400704 standard
0.0399687 standard
0.0381233 standard
0.0335237 standard
1.0 standard
0.0412249 standard
0.047071 standard
0.0487675 standard
0.055237 standard
0.0526378 standard
0.0528198 standard
0.0530245 standard
0.046484 standard
0.0431581 standard
0.0519027 standard
0.0525749 standard
0.0500929 standard
0.0577504 standard
0.047974 standard
0.0466037 standard
0.0441139 standard
0.0370767 standard
0.0387794 standard
0.0402606 standard
0.0384861 standard
0.0568557 standard
0.0571348 standard
0.0587228 standard
0.0500961 standard
0.053208 standard
0.0595168 standard
0.0566207 standard
0.0532682 standard
0.0406802 standard
0.0402445 standard
0.0386204 standard
0.0340948 standard
1.0 standard
0.04154 standard
0.0474172 standard
0.0485847 standard
0.0560345 standard
0.0531882 standard
0.0528131 standard
0.0518919 standard
0.045625 standard
0.0434451 standard
0.0511408 standard
0.0518901 standard
0.0514114 standard
0.0579882 standard
0.048098 standard
0.0467234 standard
0.0440889 standard
0.0372927 standard
0.0397313 standard
0.0415107 standard
0.0393921 standard
0.0551235 standard
0.055683 standard
0.0581589 standard
0.0494531 standard
0.0520819 standard
0.058466 standard
0.0560064 standard
0.0525588 standard
0.0412538 standard
0.0411852 standard
0.0397476 standard
0.0352508 standard
1.0 standard
0.041605 standard
0.047323 standard
0.0485103 standard
0.0558145 standard
0.0531052 standard
0.0524957 standard
0.0515505 standard
0.045491 standard
0.0436731 standard
0.0511661 standard
0.0519604 standard
0.0506751 standard
0.0570518 standard
0.0483204 standard
0.0471084 standard
0.0438 standard
0.0376248 standard
0.0401721 standard
0.0417199 standard
0.0396478 standard
0.0545736 standard
0.0551341 standard
0.0573812 standard
0.049335 standard
0.051377 standard
0.0577396 standard
0.05548 standard
0.052313 standard
0.0415468 standard
0.0416989 standard
0.040296 standard
0.0356377 standard
1.0 standard
0.041654 standard
0.0476448 standard
0.0488059 standard
0.0550537 standard
0.0524046 standard
0.0526096 standard
0.0516702 standard
0.045345 standard
0.0437271 standard
0.051131 standard
0.0520128 standard
0.0516326 standard
0.0574714 standard
0.0487483 standard
0.0473875 standard
0.043734 standard
0.0378397 standard
0.0407027 standard
0.0422317 standard
0.0399776 standard
0.054142 standard
0.0550485 standard
0.0569994 standard
0.049077 standard
0.050992 standard
0.0571422 standard
0.055218 standard
0.0520743 standard
0.0417573 standard
0.042214 standard
0.0409362 standard
0.0360177 standard
1.0 standard
0.042196 standard
0.0476921 standard
0.048835 standard
0.0558409 standard
0.0539138 standard
0.0522233 standard
0.0512208 standard
0.044918 standard
0.044212 standard
0.0511088 standard
0.0521927 standard
0.0522467 standard
0.0556785 standard
0.0491608 standard
0.0472053 standard
0.042978 standard
0.0389348 standard
0.0424605 standard
0.0437587 standard
0.0424465 standard
0.0526897 standard
0.0536924 standard
0.0549219 standard
0.047917 standard
0.048621 standard
0.054306 standard
0.0537554 standard
0.051049 standard
0.0424149 standard
0.0430596 standard
0.0429331 standard
0.0382378 standard
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