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-(2-Furyl)cyclohexane-1,3-dione

Simulation outputs:

InChI=1S/C10H10O3/c11-8-4-7(5-9(12)6-8)10-2-1-3-13-10/h1-3,7H,4-6H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.10193
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H10O3/c11-8-4-7(5-9(12)6-8)10-2-1-3-13-10/h1-3,7H,4-6H2
Note 1 21,22 missing (D exchange?)
Note 2 14?15?16
Note 3 17?18
Note 4 19?20

Sample description:

Compound Type Concentration
5-(2-Furyl)cyclohexane-1,3-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

14 15 16 17 18 19 20 21 22 23
14 6.396 2.795 1.615 0 0 0 0 0 0 0
15 0 6.163 1.553 0 0 0 0 0 0 0
16 0 0 7.435 0 0 0 0 0 0 0
17 0 0 0 2.541 -17.02 0 0 0 0 9.471
18 0 0 0 0 2.623 0 0 0 0 4.882
19 0 0 0 0 0 2.541 -17.02 0 0 9.471
20 0 0 0 0 0 0 2.623 0 0 4.882
21 0 0 0 0 0 0 0 3.37 14.99 0
22 0 0 0 0 0 0 0 0 3.396 0
23 0 0 0 0 0 0 0 0 0 3.484

Spectra

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PPM Amplitude Peak Type
2.51659 0.401783 standard
2.53218 0.401487 standard
2.54493 0.77076 standard
2.56053 0.786634 standard
2.60707 0.790236 standard
2.61536 0.805856 standard
2.6354 0.418168 standard
2.6437 0.399649 standard
3.3522 0.183008 standard
3.37719 0.999938 standard
3.38819 1.00001 standard
3.41319 0.183512 standard
3.46064 0.0835523 standard
3.46891 0.162611 standard
3.47643 0.221334 standard
3.48451 0.310879 standard
3.49253 0.219867 standard
3.50006 0.161695 standard
3.50838 0.0827147 standard
6.16035 0.432633 standard
6.16275 0.518569 standard
6.16425 0.521483 standard
6.1666 0.434084 standard
6.39329 0.427939 standard
6.39592 0.528297 standard
6.39711 0.527753 standard
6.39973 0.42285 standard
7.4355 0.737301 standard
2.50246 0.474262 standard
2.65872 1.0 standard
2.92252 0.034898 standard
3.17936 0.0813552 standard
3.38262 0.960014 standard
3.51749 0.130477 standard
3.59981 0.0493141 standard
3.67594 0.063968 standard
3.74095 0.0324261 standard
3.87109 0.0197981 standard
6.17426 0.235943 standard
6.20752 0.221646 standard
6.35114 0.21118 standard
6.38675 0.241546 standard
7.43584 0.294007 standard
2.21854 0.0137083 standard
2.51094 0.433704 standard
2.53327 0.472582 standard
2.63648 0.992769 standard
2.81639 0.03207 standard
3.26724 0.0722346 standard
3.38242 1.0 standard
3.46636 0.097979 standard
3.49934 0.132452 standard
3.60398 0.0656521 standard
3.73714 0.022856 standard
6.17105 0.224847 standard
6.19349 0.202467 standard
6.36562 0.194764 standard
6.38969 0.228424 standard
6.43009 0.14801 standard
7.43567 0.295559 standard
2.30685 0.025792 standard
2.41325 0.0177521 standard
2.52095 0.424522 standard
2.55055 0.465788 standard
2.62404 0.980544 standard
2.76284 0.037698 standard
3.31818 0.081247 standard
3.383 1.00001 standard
3.4677 0.0810491 standard
3.49338 0.13311 standard
3.56972 0.067372 standard
3.58811 0.0544581 standard
3.67172 0.0252905 standard
6.16921 0.226693 standard
6.18622 0.197658 standard
6.37305 0.192534 standard
6.39136 0.227045 standard
6.4213 0.155537 standard
7.4357 0.299341 standard
2.33558 0.0312615 standard
2.42956 0.023372 standard
2.52527 0.43742 standard
2.55641 0.47858 standard
2.61967 0.970345 standard
2.74515 0.0426901 standard
2.81044 0.011329 standard
3.38278 1.00001 standard
3.4672 0.0781244 standard
3.49174 0.137762 standard
3.55862 0.0702391 standard
3.57918 0.0567904 standard
3.6502 0.0270494 standard
6.16857 0.23372 standard
6.18371 0.202628 standard
6.37543 0.199486 standard
6.39195 0.234695 standard
6.41843 0.163652 standard
7.43564 0.313174 standard
2.35838 0.0362453 standard
2.4429 0.0299345 standard
2.52883 0.442528 standard
2.56119 0.482656 standard
2.6161 0.909482 standard
2.73099 0.047712 standard
2.78976 0.0198703 standard
3.38268 1.00002 standard
3.4671 0.0748945 standard
3.49043 0.140339 standard
3.54992 0.0717441 standard
3.57122 0.0587221 standard
3.63308 0.02819 standard
6.16804 0.237151 standard
6.18181 0.204519 standard
6.37748 0.201474 standard
6.39242 0.238119 standard
6.41629 0.168557 standard
7.4356 0.319562 standard
2.45759 0.0957323 standard
2.50196 0.0855141 standard
2.5427 0.4874 standard
2.58593 1.00006 standard
2.6121 0.574466 standard
2.6698 0.10737 standard
2.69716 0.0757332 standard
3.30568 0.021874 standard
3.38265 0.975272 standard
3.41371 0.0776625 standard
3.44166 0.101838 standard
3.45897 0.110898 standard
3.46789 0.078142 standard
3.48588 0.163522 standard
3.50298 0.0673887 standard
3.51311 0.0901383 standard
3.5299 0.077541 standard
3.55741 0.037818 standard
6.15408 0.213808 standard
6.16178 0.264474 standard
6.16585 0.275478 standard
6.17275 0.233639 standard
6.3868 0.229089 standard
6.39458 0.278157 standard
6.4062 0.21077 standard
7.43555 0.381139 standard
2.48833 0.199955 standard
2.5187 0.191546 standard
2.54506 0.658474 standard
2.57542 0.738117 standard
2.59475 0.703446 standard
2.61215 0.734388 standard
2.65146 0.215154 standard
2.66888 0.18216 standard
3.32961 0.0554976 standard
3.37981 0.999953 standard
3.38548 1.00011 standard
3.43659 0.114825 standard
3.4547 0.131279 standard
3.46797 0.144949 standard
3.485 0.233806 standard
3.50212 0.142824 standard
3.51528 0.117839 standard
3.53275 0.0590765 standard
6.15728 0.315845 standard
6.16228 0.389663 standard
6.1649 0.398878 standard
6.16978 0.331959 standard
6.39001 0.329334 standard
6.39512 0.399918 standard
6.40294 0.310312 standard
7.4355 0.554838 standard
2.50287 0.287041 standard
2.52598 0.279884 standard
2.54541 0.730395 standard
2.5685 0.771523 standard
2.60053 0.757419 standard
2.61324 0.782766 standard
2.64307 0.301859 standard
2.65578 0.273627 standard
3.3412 0.0967321 standard
3.37864 1.00008 standard
3.38665 1.0002 standard
3.42419 0.0989057 standard
3.44884 0.0783569 standard
3.46163 0.145382 standard
3.47238 0.177712 standard
3.48471 0.271487 standard
3.49711 0.177235 standard
3.50778 0.144352 standard
3.52056 0.0698242 standard
6.15875 0.36995 standard
6.16235 0.449262 standard
6.16469 0.459157 standard
6.16817 0.386819 standard
6.39157 0.379385 standard
6.39552 0.46461 standard
6.39724 0.457822 standard
6.40126 0.367061 standard
7.4355 0.645967 standard
2.51118 0.351486 standard
2.52981 0.348217 standard
2.54523 0.756963 standard
2.56385 0.781507 standard
2.60432 0.777928 standard
2.61438 0.798438 standard
2.63836 0.366579 standard
2.64844 0.343951 standard
3.34783 0.139831 standard
3.3779 0.999973 standard
3.38749 1.00007 standard
3.41745 0.140774 standard
3.45588 0.0810786 standard
3.46599 0.154778 standard
3.47488 0.204372 standard
3.48461 0.294701 standard
3.49431 0.202554 standard
3.50312 0.154879 standard
3.51323 0.0783833 standard
6.15962 0.398439 standard
6.16272 0.490509 standard
6.16443 0.500245 standard
6.16719 0.419278 standard
6.39254 0.407998 standard
6.39574 0.501893 standard
6.39715 0.496468 standard
6.40031 0.399372 standard
7.4355 0.699395 standard
2.51659 0.401779 standard
2.53218 0.401483 standard
2.54493 0.77076 standard
2.56053 0.786634 standard
2.60707 0.790237 standard
2.61536 0.805857 standard
2.6354 0.418164 standard
2.6437 0.399645 standard
3.3522 0.183004 standard
3.37719 0.999938 standard
3.38819 1.00001 standard
3.41319 0.183508 standard
3.46064 0.0835523 standard
3.46891 0.162611 standard
3.47643 0.221335 standard
3.48451 0.310878 standard
3.49253 0.219867 standard
3.50006 0.161695 standard
3.50838 0.0827147 standard
6.16035 0.432635 standard
6.16275 0.518572 standard
6.16425 0.521486 standard
6.1666 0.434087 standard
6.39329 0.427941 standard
6.39592 0.528301 standard
6.39711 0.527757 standard
6.39973 0.422853 standard
7.4355 0.737302 standard
2.52034 0.445056 standard
2.53375 0.445221 standard
2.54465 0.781772 standard
2.55806 0.790954 standard
2.60905 0.799695 standard
2.61615 0.813231 standard
2.63337 0.461248 standard
2.64044 0.445879 standard
3.35517 0.224741 standard
3.37659 0.999941 standard
3.38879 1.0 standard
3.41021 0.225064 standard
3.46401 0.0868772 standard
3.47104 0.169229 standard
3.47761 0.233865 standard
3.48441 0.324448 standard
3.49131 0.234889 standard
3.49783 0.168904 standard
3.50491 0.0863251 standard
6.16082 0.455115 standard
6.16277 0.545485 standard
6.16405 0.542712 standard
6.16623 0.445467 standard
6.39374 0.447375 standard
6.39597 0.553183 standard
6.39697 0.553183 standard
6.3992 0.447373 standard
7.4355 0.770806 standard
2.52181 0.463949 standard
2.53434 0.4649 standard
2.54449 0.787792 standard
2.55704 0.793027 standard
2.60991 0.804914 standard
2.61649 0.816871 standard
2.63259 0.48047 standard
2.63918 0.466007 standard
3.35636 0.244865 standard
3.3763 0.999953 standard
3.38899 1.0 standard
3.40902 0.24508 standard
3.46529 0.0882223 standard
3.47193 0.17232 standard
3.47806 0.24297 standard
3.48441 0.330512 standard
3.4908 0.242947 standard
3.49694 0.17188 standard
3.50352 0.0879521 standard
6.16094 0.458113 standard
6.16286 0.551871 standard
6.1641 0.551871 standard
6.16602 0.458115 standard
6.39388 0.452399 standard
6.39617 0.57333 standard
6.39677 0.57333 standard
6.39906 0.452397 standard
7.4355 0.790917 standard
2.5231 0.481257 standard
2.53486 0.483191 standard
2.54437 0.793369 standard
2.55612 0.797267 standard
2.61064 0.808741 standard
2.6168 0.820888 standard
2.63191 0.498675 standard
2.63807 0.484993 standard
3.35735 0.264355 standard
3.3761 0.999949 standard
3.38929 1.0 standard
3.40803 0.264581 standard
3.46648 0.0897378 standard
3.47267 0.174958 standard
3.47845 0.247025 standard
3.48441 0.336328 standard
3.49041 0.245773 standard
3.49614 0.174883 standard
3.50233 0.0894353 standard
6.1611 0.46521 standard
6.16303 0.572679 standard
6.16393 0.57268 standard
6.16586 0.465212 standard
6.39409 0.465212 standard
6.39602 0.57268 standard
6.39692 0.57268 standard
6.39885 0.465211 standard
7.4355 0.801041 standard
2.52522 0.511798 standard
2.53569 0.517148 standard
2.54412 0.804004 standard
2.5546 0.802916 standard
2.61187 0.818965 standard
2.61736 0.827428 standard
2.63081 0.530805 standard
2.63626 0.519687 standard
3.35894 0.301533 standard
3.3756 0.999956 standard
3.38968 1.0 standard
3.40635 0.3017 standard
3.46846 0.0925845 standard
3.47391 0.180563 standard
3.47907 0.254512 standard
3.48441 0.346848 standard
3.48974 0.254568 standard
3.49486 0.180278 standard
3.50035 0.0922464 standard
6.16144 0.488736 standard
6.16292 0.584304 standard
6.1639 0.580579 standard
6.16562 0.475438 standard
6.39434 0.47806 standard
6.39613 0.595229 standard
6.39681 0.595229 standard
6.3986 0.478059 standard
7.4355 0.823473 standard
2.5261 0.526322 standard
2.53602 0.531375 standard
2.54402 0.808659 standard
2.55394 0.808191 standard
2.61242 0.821826 standard
2.61761 0.833127 standard
2.63033 0.545523 standard
2.63551 0.533927 standard
3.35963 0.319183 standard
3.3754 0.999958 standard
3.38998 1.0 standard
3.40575 0.319329 standard
3.46925 0.0936284 standard
3.4745 0.183305 standard
3.47935 0.261099 standard
3.48441 0.35186 standard
3.48945 0.256978 standard
3.49431 0.18317 standard
3.49946 0.0937349 standard
6.16143 0.483262 standard
6.16306 0.591536 standard
6.16391 0.591537 standard
6.16553 0.483263 standard
6.39442 0.483263 standard
6.39604 0.591537 standard
6.39689 0.591537 standard
6.39852 0.483262 standard
7.4355 0.836237 standard
2.52686 0.541049 standard
2.53631 0.545466 standard
2.54392 0.812885 standard
2.55334 0.811951 standard
2.61292 0.826202 standard
2.61781 0.837524 standard
2.62992 0.56022 standard
2.63486 0.548995 standard
3.36023 0.336167 standard
3.3752 0.999961 standard
3.39018 1.0 standard
3.40516 0.336296 standard
3.47005 0.0949842 standard
3.475 0.185906 standard
3.47958 0.264534 standard
3.48441 0.356568 standard
3.48917 0.263698 standard
3.49382 0.185608 standard
3.49867 0.0951209 standard
6.16297 0.599592 standard
6.16399 0.599592 standard
6.39447 0.482224 standard
6.39635 0.62101 standard
6.39659 0.62101 standard
6.39847 0.482223 standard
7.4355 0.850104 standard
2.53034 0.609346 standard
2.53758 0.61785 standard
2.5434 0.836076 standard
2.55067 0.833712 standard
2.6151 0.849622 standard
2.61888 0.857574 standard
2.62819 0.628091 standard
2.63197 0.620645 standard
3.36271 0.425297 standard
3.37421 0.999972 standard
3.39107 1.0 standard
3.40258 0.425367 standard
3.47332 0.101528 standard
3.47708 0.198213 standard
3.48068 0.286768 standard
3.48431 0.381044 standard
3.48804 0.28598 standard
3.49164 0.198054 standard
3.4954 0.101418 standard
6.1621 0.536276 standard
6.16324 0.660504 standard
6.16372 0.660504 standard
6.16486 0.536276 standard
6.39492 0.514172 standard
6.39625 0.647903 standard
6.39669 0.647903 standard
6.39802 0.514171 standard
7.4355 0.916294 standard
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