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)

5-[3-(Trifluoromethyl)phenyl]cyclohexane-1,3-dione

Simulation outputs:

InChI=1S/C13H11F3O2/c14-13(15,16)10-3-1-2-8(4-10)9-5-11(17)7-12(18)6-9/h1-4,9H,5-7H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.07109
Temperature 298 K
pH 7.4
InChI InChI=1S/C13H11F3O2/c14-13(15,16)10-3-1-2-8(4-10)9-5-11(17)7-12(18)6-9/h1-4,9H,5-7H2
Note 1 20?21
Note 2 23,25?24,26
Note 3 27,28 missing

Sample description:

Compound Type Concentration
5-[3-(Trifluoromethyl)phenyl]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

19 20 21 22 23 24 25 26 27 28 29
19 7.551 7.681 7.681 0 0 0 0 0 0 0 0
20 0 7.611 0 0 0 0 0 0 0 0 0
21 0 0 7.615 0 0 0 0 0 0 0 0
22 0 0 0 7.703 0 0 0 0 0 0 0
23 0 0 0 0 2.52 -17.072 0 0 0 0 4.64
24 0 0 0 0 0 2.618 0 0 0 0 11.982
25 0 0 0 0 0 0 2.52 -17.072 0 0 4.64
26 0 0 0 0 0 0 0 2.618 0 0 11.982
27 0 0 0 0 0 0 0 0 3.344 14.99 0
28 0 0 0 0 0 0 0 0 0 3.365 0
29 0 0 0 0 0 0 0 0 0 0 3.493

Spectra

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PPM Amplitude Peak Type
2.50005 0.39929 standard
2.50789 0.420625 standard
2.52846 0.725644 standard
2.53635 0.707744 standard
2.59577 0.673895 standard
2.61546 0.690742 standard
2.62414 0.411856 standard
2.6439 0.39341 standard
3.32593 0.129012 standard
3.35097 1.0001 standard
3.35807 1.00013 standard
3.38312 0.129303 standard
3.46559 0.0846324 standard
3.47353 0.150098 standard
3.48511 0.179718 standard
3.49324 0.287236 standard
3.50129 0.177773 standard
3.51284 0.149523 standard
3.52077 0.0799059 standard
7.53671 0.157618 standard
7.54936 0.367593 standard
7.5619 0.317523 standard
7.60744 0.789762 standard
7.61906 0.543786 standard
7.7033 0.788961 standard
2.46845 0.581932 standard
2.6519 0.91008 standard
2.86033 0.06313 standard
2.94459 0.0520851 standard
3.08285 0.0897041 standard
3.17152 0.11665 standard
3.35415 0.977057 standard
3.54923 0.133774 standard
3.75167 0.0587321 standard
3.94706 0.0201541 standard
7.59337 1.0 standard
7.69125 0.520298 standard
2.33677 0.0494891 standard
2.4973 0.704169 standard
2.63053 0.724852 standard
2.92748 0.057065 standard
3.09327 0.0231391 standard
3.25653 0.111662 standard
3.35487 1.0 standard
3.51878 0.140704 standard
3.66316 0.073777 standard
3.78901 0.023681 standard
7.59265 0.946711 standard
7.70125 0.438695 standard
2.30384 0.0148751 standard
2.38716 0.0615682 standard
2.51487 0.782496 standard
2.59961 0.595325 standard
2.63322 0.588346 standard
2.84776 0.0645991 standard
3.17986 0.0191811 standard
3.35466 1.0 standard
3.50687 0.142 standard
3.61975 0.0723672 standard
3.71199 0.0269801 standard
7.59277 0.922113 standard
7.70287 0.43012 standard
2.33023 0.0175211 standard
2.40395 0.0670571 standard
2.52102 0.78219 standard
2.59237 0.569337 standard
2.63083 0.556115 standard
2.82085 0.06888 standard
3.35453 1.00001 standard
3.50387 0.141469 standard
3.60794 0.0695014 standard
3.6867 0.0280131 standard
7.59306 0.892611 standard
7.70303 0.431853 standard
2.35076 0.0252361 standard
2.41729 0.0712972 standard
2.52601 0.750499 standard
2.5868 0.547588 standard
2.62853 0.52754 standard
2.7993 0.0724503 standard
3.35436 1.0 standard
3.42852 0.121342 standard
3.50182 0.14003 standard
3.56539 0.0618341 standard
3.57571 0.0623931 standard
3.59816 0.06709 standard
3.66656 0.0286203 standard
7.59352 0.850255 standard
7.70269 0.424405 standard
2.44711 0.084305 standard
2.47519 0.124336 standard
2.53238 0.490716 standard
2.56181 0.855682 standard
2.61803 0.458044 standard
2.64795 0.0946583 standard
2.70328 0.124624 standard
3.35453 1.00004 standard
3.4123 0.061947 standard
3.44071 0.090839 standard
3.46776 0.117623 standard
3.4952 0.146941 standard
3.52248 0.101588 standard
3.54978 0.069951 standard
3.57794 0.035857 standard
7.50514 0.0506671 standard
7.55207 0.159877 standard
7.57696 0.33309 standard
7.60001 0.62658 standard
7.62562 0.225274 standard
7.70327 0.41244 standard
2.4754 0.155369 standard
2.49252 0.18727 standard
2.53223 0.509479 standard
2.54938 0.500068 standard
2.57777 0.485317 standard
2.61585 0.481239 standard
2.63442 0.164768 standard
2.67271 0.182541 standard
3.30269 0.0332121 standard
3.35452 1.00003 standard
3.40631 0.0358101 standard
3.43877 0.0560055 standard
3.45595 0.0967364 standard
3.47583 0.123784 standard
3.49393 0.171844 standard
3.51212 0.117521 standard
3.53193 0.0847875 standard
3.54904 0.0447523 standard
7.52127 0.0718776 standard
7.55039 0.165526 standard
7.57031 0.268813 standard
7.60303 0.622905 standard
7.62406 0.273805 standard
7.70329 0.476024 standard
2.48826 0.250818 standard
2.50053 0.279388 standard
2.5309 0.615381 standard
2.54316 0.595885 standard
2.58628 0.570996 standard
2.61538 0.582426 standard
2.62878 0.262198 standard
2.65804 0.267584 standard
3.31448 0.0605514 standard
3.35261 0.99998 standard
3.35644 1.00001 standard
3.39447 0.061508 standard
3.45215 0.067752 standard
3.46447 0.12153 standard
3.48072 0.146211 standard
3.49353 0.223914 standard
3.5063 0.142448 standard
3.52254 0.112186 standard
3.5349 0.0595512 standard
7.5292 0.105656 standard
7.54811 0.239121 standard
7.56647 0.292381 standard
7.60504 0.727039 standard
7.62222 0.392014 standard
7.7033 0.612727 standard
2.49544 0.33336 standard
2.50505 0.358642 standard
2.52955 0.684638 standard
2.53915 0.664757 standard
2.59185 0.636872 standard
2.61536 0.648516 standard
2.62589 0.347 standard
2.64949 0.337042 standard
3.32139 0.09372 standard
3.3516 0.999964 standard
3.35745 1.0 standard
3.38756 0.0942726 standard
3.46026 0.0777588 standard
3.46986 0.138651 standard
3.48346 0.16528 standard
3.49333 0.261555 standard
3.50313 0.162575 standard
3.5168 0.135385 standard
3.5264 0.0709715 standard
7.53378 0.134899 standard
7.54877 0.312043 standard
7.56378 0.308883 standard
7.60639 0.776242 standard
7.62059 0.486294 standard
7.7033 0.716481 standard
2.50005 0.399287 standard
2.50789 0.420622 standard
2.52846 0.725645 standard
2.53635 0.707744 standard
2.59577 0.673894 standard
2.61546 0.690741 standard
2.62414 0.411853 standard
2.6439 0.393406 standard
3.32593 0.129009 standard
3.35097 1.0001 standard
3.35807 1.00013 standard
3.38312 0.1293 standard
3.46559 0.0846326 standard
3.47353 0.150098 standard
3.48511 0.179718 standard
3.49324 0.287236 standard
3.50129 0.177773 standard
3.51284 0.149523 standard
3.52077 0.0799059 standard
7.53671 0.157617 standard
7.54936 0.36759 standard
7.5619 0.317524 standard
7.60744 0.789766 standard
7.61906 0.543786 standard
7.7033 0.788957 standard
2.50321 0.450718 standard
2.50986 0.46951 standard
2.52756 0.751987 standard
2.53425 0.73599 standard
2.59868 0.698612 standard
2.61565 0.717001 standard
2.62301 0.463752 standard
2.63999 0.437102 standard
3.329 0.164322 standard
3.35044 1.00013 standard
3.35861 1.00017 standard
3.37995 0.164624 standard
3.46955 0.0889481 standard
3.4762 0.160041 standard
3.4863 0.189777 standard
3.49314 0.306865 standard
3.49998 0.1897 standard
3.51007 0.159689 standard
3.51672 0.0872139 standard
7.53886 0.176395 standard
7.54963 0.408291 standard
7.56042 0.32225 standard
7.60878 0.773772 standard
7.61781 0.57652 standard
7.7033 0.841572 standard
2.50441 0.471599 standard
2.51066 0.489083 standard
2.52719 0.761122 standard
2.53341 0.746234 standard
2.59987 0.706448 standard
2.6157 0.727951 standard
2.62256 0.484712 standard
2.63844 0.454089 standard
3.33029 0.181607 standard
3.35023 1.00006 standard
3.35882 1.00009 standard
3.37876 0.18177 standard
3.47103 0.0894185 standard
3.47729 0.163772 standard
3.48675 0.194047 standard
3.49314 0.314541 standard
3.49947 0.193486 standard
3.50888 0.163857 standard
3.51514 0.0891848 standard
7.53964 0.183765 standard
7.54978 0.424237 standard
7.55983 0.323675 standard
7.60771 0.757386 standard
7.60929 0.768529 standard
7.61728 0.584534 standard
7.7033 0.862164 standard
2.5055 0.491341 standard
2.51133 0.508301 standard
2.52683 0.769323 standard
2.53266 0.754599 standard
2.60091 0.713997 standard
2.61578 0.737422 standard
2.62219 0.503722 standard
2.63709 0.471593 standard
3.33127 0.198523 standard
3.35002 1.00001 standard
3.35902 1.00005 standard
3.37767 0.19878 standard
3.47241 0.0915691 standard
3.47823 0.167394 standard
3.48716 0.198022 standard
3.49304 0.321644 standard
3.49901 0.197301 standard
3.50789 0.167381 standard
3.51376 0.0911086 standard
7.54043 0.191291 standard
7.54987 0.438282 standard
7.55933 0.324908 standard
7.60778 0.752012 standard
7.60965 0.76658 standard
7.61687 0.595873 standard
7.61895 0.567269 standard
7.7033 0.881222 standard
2.50724 0.525789 standard
2.51242 0.540776 standard
2.52623 0.783328 standard
2.53136 0.770524 standard
2.60267 0.725925 standard
2.61593 0.7534 standard
2.62161 0.538027 standard
2.63487 0.502101 standard
3.33306 0.231393 standard
3.34972 0.999994 standard
3.35933 1.00002 standard
3.37599 0.231496 standard
3.47468 0.0948536 standard
3.47987 0.17377 standard
3.48776 0.206279 standard
3.49304 0.3337 standard
3.49831 0.204292 standard
3.50626 0.173587 standard
3.51139 0.0949341 standard
7.54161 0.20431 standard
7.54997 0.461994 standard
7.55844 0.327008 standard
7.60787 0.726106 standard
7.61034 0.752575 standard
7.61612 0.610052 standard
7.61869 0.569671 standard
7.7033 0.914419 standard
2.50798 0.541757 standard
2.51287 0.556023 standard
2.52595 0.788934 standard
2.53084 0.776736 standard
2.60341 0.732767 standard
2.61597 0.75976 standard
2.62137 0.552963 standard
2.63394 0.514562 standard
3.33375 0.247425 standard
3.34952 0.999988 standard
3.35953 1.00001 standard
3.3753 0.247514 standard
3.47567 0.0968172 standard
3.48051 0.176674 standard
3.48807 0.207233 standard
3.49304 0.339344 standard
3.49801 0.207199 standard
3.50557 0.176567 standard
3.5104 0.0966641 standard
7.5421 0.209938 standard
7.55006 0.472446 standard
7.55805 0.328636 standard
7.60799 0.718908 standard
7.6106 0.750745 standard
7.61584 0.621067 standard
7.61845 0.575729 standard
7.7033 0.929646 standard
2.50865 0.557004 standard
2.51327 0.570239 standard
2.52572 0.795618 standard
2.53035 0.783352 standard
2.60411 0.739272 standard
2.61605 0.766585 standard
2.62115 0.568653 standard
2.63311 0.526525 standard
3.33435 0.262986 standard
3.34932 1.00001 standard
3.35963 1.0 standard
3.3747 0.262927 standard
3.47646 0.0976612 standard
3.48115 0.179345 standard
3.48831 0.210984 standard
3.49304 0.344814 standard
3.49771 0.210297 standard
3.50492 0.179416 standard
3.50951 0.0981419 standard
7.54249 0.215336 standard
7.55006 0.481617 standard
7.55775 0.329225 standard
7.60814 0.71624 standard
7.6108 0.753519 standard
7.61553 0.62626 standard
7.61834 0.573289 standard
7.7033 0.943848 standard
2.51144 0.617081 standard
2.51501 0.628262 standard
2.52461 0.815417 standard
2.52812 0.805883 standard
2.60718 0.754921 standard
2.61637 0.788897 standard
2.62027 0.627979 standard
2.62949 0.58073 standard
3.33702 0.341809 standard
3.34852 0.982912 standard
3.36042 0.982882 standard
3.37203 0.341686 standard
3.48031 0.103992 standard
3.48383 0.189899 standard
3.48941 0.221833 standard
3.49304 0.36541 standard
3.49656 0.22324 standard
3.50215 0.189952 standard
3.50566 0.103967 standard
7.54445 0.239139 standard
7.55026 0.518225 standard
7.55617 0.331465 standard
7.60876 0.683246 standard
7.61178 0.761776 standard
7.61444 0.679312 standard
7.61746 0.582747 standard
7.7033 1.0 standard
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