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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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)

Cyclohexanecarboxylic acid

Simulation outputs:

InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9) Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01968
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
Note 1 Processed by Tevin Li

Sample description:

Compound Type Concentration
cyclohexanecarboxylic acid Solute Saturated1
CDCl3 Solvent 100%
TMS Reference 0.5%
Show/Hide Spin System Matrix

Spin System Matrix

10 11 12 13 14 15 16 17 18 19 20
10 1.229 -13.461 11.496 9.151 6.183 3.752 0 0 0 0 0
11 0 1.306 1.864 10.238 16.116 6.198 0 0 0 0 0
12 0 0 1.276 -7.641 0 0 0 0 0 0 0
13 0 0 0 1.65 0 0 0 0 0 0 0
14 0 0 0 0 1.764 -12.277 0 0 0 0 0
15 0 0 0 0 0 1.757 0 0 0 0 0
16 0 0 0 0 0 0 1.937 -12.143 1.358 0.292 4.151
17 0 0 0 0 0 0 0 1.47 1.477 1.85 12.316
18 0 0 0 0 0 0 0 0 1.938 -13.523 4.05
19 0 0 0 0 0 0 0 0 0 1.441 10.876
20 0 0 0 0 0 0 0 0 0 0 2.332

Spectra

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

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PPM Amplitude Peak Type
1.14435 0.00478112 standard
1.1822 0.0571691 standard
1.21647 0.23283 standard
1.22794 0.310172 standard
1.23219 0.287029 standard
1.2456 0.584017 standard
1.25806 0.971554 standard
1.27239 0.912473 standard
1.2764 0.922268 standard
1.28976 0.451922 standard
1.29518 0.345279 standard
1.30629 0.518542 standard
1.33557 0.310005 standard
1.35949 0.0991358 standard
1.40877 0.283314 standard
1.41189 0.289903 standard
1.43978 0.798712 standard
1.4694 0.888519 standard
1.5 0.331639 standard
1.58039 0.0239788 standard
1.58568 0.025401 standard
1.59478 0.0365156 standard
1.60887 0.0989611 standard
1.62407 0.314942 standard
1.63017 0.331684 standard
1.63771 0.459798 standard
1.64276 0.518172 standard
1.64743 0.45015 standard
1.6564 0.423607 standard
1.66122 0.448716 standard
1.66551 0.389115 standard
1.67049 0.262503 standard
1.67517 0.231184 standard
1.67987 0.27785 standard
1.68432 0.207155 standard
1.69038 0.09912 standard
1.69914 0.0919279 standard
1.70408 0.0723064 standard
1.71279 0.0511116 standard
1.72961 0.317202 standard
1.74821 0.948451 standard
1.75345 1.00009 standard
1.75827 0.875858 standard
1.7643 0.855831 standard
1.76928 0.808454 standard
1.77257 0.791474 standard
1.77759 0.721964 standard
1.81255 0.0520678 standard
1.82723 0.0276654 standard
1.9189 0.913608 standard
1.92306 0.983194 standard
1.95317 0.858031 standard
2.29331 0.217075 standard
2.30337 0.37463 standard
2.31395 0.269032 standard
2.32375 0.365575 standard
2.33236 0.58938 standard
2.34085 0.348343 standard
2.35071 0.25466 standard
2.36118 0.345936 standard
2.3713 0.18602 standard
0.51353 0.00642613 standard
0.566693 0.00715113 standard
0.630371 0.00841413 standard
0.842431 0.0444501 standard
1.17371 0.386768 standard
1.36405 0.877875 standard
1.48278 0.752759 standard
1.68571 1.0 standard
2.10795 0.352385 standard
2.38493 0.143047 standard
2.52225 0.0616691 standard
2.64633 0.0404421 standard
2.76322 0.026902 standard
0.764967 0.00954513 standard
0.809402 0.00981513 standard
0.854334 0.0123951 standard
0.99746 0.0878221 standard
1.02355 0.0889321 standard
1.26619 0.813048 standard
1.30236 0.778462 standard
1.40328 0.892137 standard
1.43907 0.961122 standard
1.62794 1.0 standard
1.65195 0.986152 standard
1.79393 0.834489 standard
1.82829 0.86621 standard
1.85701 0.870508 standard
2.0901 0.427888 standard
2.16439 0.268412 standard
2.2416 0.152381 standard
2.25643 0.152958 standard
2.35423 0.217388 standard
2.43665 0.0967101 standard
2.47048 0.0875121 standard
2.54402 0.08604 standard
2.61276 0.048386 standard
0.895298 0.00905613 standard
0.96334 0.0145601 standard
1.08742 0.12165 standard
1.27686 1.0 standard
1.37035 0.600791 standard
1.44332 0.918541 standard
1.59567 0.802025 standard
1.60994 0.795374 standard
1.6838 0.760791 standard
1.70841 0.778171 standard
1.73554 0.739463 standard
1.78368 0.670909 standard
1.85193 0.911698 standard
1.87503 0.919818 standard
2.02582 0.438596 standard
2.04427 0.431439 standard
2.15483 0.194524 standard
2.20396 0.237953 standard
2.2573 0.163144 standard
2.2786 0.175089 standard
2.34434 0.279802 standard
2.43529 0.115341 standard
2.48875 0.130297 standard
2.53934 0.069836 standard
0.938543 0.00894312 standard
0.969092 0.00990813 standard
0.99984 0.0145441 standard
1.10919 0.132124 standard
1.2176 0.739265 standard
1.27829 1.0 standard
1.37715 0.492943 standard
1.43609 0.831204 standard
1.56205 0.681866 standard
1.58186 0.72142 standard
1.61559 0.629919 standard
1.68804 0.732391 standard
1.70589 0.779687 standard
1.73332 0.755714 standard
1.76036 0.676305 standard
1.80384 0.652041 standard
1.86365 0.882474 standard
1.88076 0.895019 standard
2.01518 0.465373 standard
2.03203 0.453203 standard
2.17276 0.178651 standard
2.21637 0.243042 standard
2.26373 0.167808 standard
2.28496 0.18437 standard
2.34169 0.299369 standard
2.42322 0.12487 standard
2.47038 0.145993 standard
2.51518 0.0775181 standard
0.968597 0.00942013 standard
0.999642 0.0105851 standard
1.12763 0.148111 standard
1.22876 0.803649 standard
1.24329 0.810791 standard
1.27796 1.0 standard
1.29102 0.983581 standard
1.42855 0.794507 standard
1.55347 0.67148 standard
1.5681 0.687581 standard
1.64525 0.518376 standard
1.70446 0.803752 standard
1.71859 0.811747 standard
1.73551 0.772427 standard
1.75559 0.72768 standard
1.77814 0.687161 standard
1.86915 0.882269 standard
1.88491 0.903168 standard
2.00684 0.509669 standard
2.02225 0.493961 standard
2.18728 0.179957 standard
2.22662 0.257562 standard
2.26913 0.17811 standard
2.28997 0.199751 standard
2.33987 0.327635 standard
2.41351 0.136793 standard
2.45575 0.164935 standard
2.49604 0.0871282 standard
1.05757 0.00482812 standard
1.12782 0.02413 standard
1.14221 0.03084 standard
1.15341 0.0475122 standard
1.2121 0.343294 standard
1.25051 1.0 standard
1.25914 0.973342 standard
1.26954 0.893676 standard
1.3715 0.382847 standard
1.38969 0.308584 standard
1.43928 0.482692 standard
1.44892 0.523977 standard
1.45797 0.541115 standard
1.4899 0.370836 standard
1.5005 0.367097 standard
1.51057 0.346136 standard
1.52044 0.345996 standard
1.5673 0.100343 standard
1.58747 0.182794 standard
1.59679 0.218571 standard
1.60379 0.214772 standard
1.61561 0.284066 standard
1.62548 0.351361 standard
1.63498 0.363212 standard
1.64471 0.362576 standard
1.65366 0.354933 standard
1.66263 0.330946 standard
1.67274 0.341756 standard
1.68352 0.315665 standard
1.72344 0.709645 standard
1.73259 0.743381 standard
1.73671 0.752442 standard
1.74743 0.764403 standard
1.76993 0.68309 standard
1.77944 0.606675 standard
1.81754 0.252629 standard
1.84778 0.0855112 standard
1.90995 0.806572 standard
1.9701 0.622102 standard
1.97752 0.597036 standard
2.25636 0.171459 standard
2.27635 0.28337 standard
2.29744 0.198638 standard
2.318 0.263137 standard
2.3339 0.406206 standard
2.35054 0.238509 standard
2.37078 0.177295 standard
2.39187 0.231336 standard
2.41192 0.122806 standard
1.114 0.00450012 standard
1.12243 0.00484512 standard
1.16596 0.0406712 standard
1.17606 0.0475921 standard
1.20982 0.182418 standard
1.2704 1.00001 standard
1.29625 0.438587 standard
1.3032 0.430848 standard
1.30991 0.444864 standard
1.34228 0.257799 standard
1.40207 0.254072 standard
1.4346 0.567675 standard
1.43876 0.583755 standard
1.4701 0.64677 standard
1.47413 0.645103 standard
1.50554 0.295224 standard
1.50967 0.293618 standard
1.54794 0.0261662 standard
1.55826 0.0325953 standard
1.56319 0.0354062 standard
1.56709 0.0339625 standard
1.59425 0.0844377 standard
1.61595 0.253706 standard
1.62509 0.31206 standard
1.63334 0.390419 standard
1.64072 0.428498 standard
1.64612 0.400493 standard
1.64983 0.395543 standard
1.65794 0.36184 standard
1.66479 0.368801 standard
1.67096 0.333161 standard
1.68334 0.20628 standard
1.69027 0.238592 standard
1.69608 0.18848 standard
1.74101 0.797869 standard
1.74384 0.809161 standard
1.75107 0.86234 standard
1.75653 0.790351 standard
1.76611 0.74906 standard
1.77202 0.720285 standard
1.78272 0.605 standard
1.79746 0.299337 standard
1.82849 0.04762 standard
1.84287 0.035416 standard
1.85016 0.0318291 standard
1.91853 0.876346 standard
1.95862 0.73169 standard
2.2808 0.189447 standard
2.2942 0.324458 standard
2.3083 0.229369 standard
2.32138 0.308223 standard
2.33274 0.484461 standard
2.34412 0.287378 standard
2.35734 0.211819 standard
2.37133 0.282918 standard
2.38471 0.151868 standard
1.14445 0.00478125 standard
1.15179 0.00516913 standard
1.1822 0.0571581 standard
1.21647 0.232791 standard
1.22794 0.310104 standard
1.23219 0.287032 standard
1.24558 0.583592 standard
1.25806 0.971877 standard
1.27239 0.913346 standard
1.27639 0.921792 standard
1.29516 0.34557 standard
1.3063 0.518776 standard
1.3356 0.310157 standard
1.35182 0.076032 standard
1.35949 0.0990566 standard
1.4088 0.283432 standard
1.41183 0.290168 standard
1.43977 0.798467 standard
1.4694 0.888285 standard
1.49998 0.33217 standard
1.58038 0.0239841 standard
1.58566 0.0254305 standard
1.5948 0.0365441 standard
1.60887 0.0990115 standard
1.62408 0.314672 standard
1.63016 0.332305 standard
1.63771 0.459138 standard
1.64276 0.517791 standard
1.64743 0.45029 standard
1.6564 0.423094 standard
1.66122 0.448613 standard
1.6655 0.389154 standard
1.67049 0.262471 standard
1.67518 0.231152 standard
1.67987 0.277797 standard
1.68433 0.20715 standard
1.69036 0.0991014 standard
1.69915 0.091931 standard
1.70409 0.0722909 standard
1.71301 0.0511541 standard
1.72961 0.317139 standard
1.74821 0.948479 standard
1.75345 1.00009 standard
1.75827 0.875825 standard
1.76433 0.855314 standard
1.76929 0.807789 standard
1.77258 0.790941 standard
1.77759 0.721777 standard
1.81256 0.0520629 standard
1.82723 0.0276646 standard
1.9189 0.913617 standard
1.92306 0.983208 standard
1.95318 0.857788 standard
2.29331 0.217053 standard
2.30337 0.374568 standard
2.31395 0.269026 standard
2.32375 0.365562 standard
2.33236 0.58934 standard
2.34084 0.348297 standard
2.3507 0.254434 standard
2.36123 0.34544 standard
2.3713 0.186259 standard
1.16241 0.00460125 standard
1.19046 0.0629084 standard
1.21589 0.231939 standard
1.22008 0.252406 standard
1.22957 0.328672 standard
1.24598 0.421222 standard
1.25053 0.4797 standard
1.2611 0.903218 standard
1.27293 0.655911 standard
1.27629 0.725014 standard
1.2795 0.620957 standard
1.28392 0.628903 standard
1.287 0.561805 standard
1.2951 0.316514 standard
1.30684 0.544303 standard
1.32954 0.346198 standard
1.34966 0.107427 standard
1.37209 0.0169591 standard
1.41511 0.29228 standard
1.41776 0.298052 standard
1.44102 0.778963 standard
1.44372 0.776252 standard
1.46831 0.856852 standard
1.49405 0.331563 standard
1.57542 0.00753213 standard
1.58359 0.010508 standard
1.5902 0.0139719 standard
1.59405 0.0162726 standard
1.61474 0.096211 standard
1.62872 0.311485 standard
1.63427 0.294502 standard
1.64 0.476876 standard
1.64369 0.507154 standard
1.64767 0.423154 standard
1.64992 0.420603 standard
1.65478 0.451627 standard
1.65865 0.456879 standard
1.66235 0.378364 standard
1.66627 0.277455 standard
1.6701 0.244556 standard
1.67381 0.26922 standard
1.67718 0.206248 standard
1.68599 0.0750063 standard
1.68951 0.0775259 standard
1.69268 0.0617334 standard
1.73568 0.327171 standard
1.74604 0.879271 standard
1.75026 0.937255 standard
1.75463 1.00007 standard
1.75871 0.874687 standard
1.7635 0.861354 standard
1.76761 0.788055 standard
1.77001 0.790746 standard
1.7742 0.720061 standard
1.77835 0.544275 standard
1.78955 0.171979 standard
1.79853 0.0603082 standard
1.80268 0.0543321 standard
1.81386 0.0268395 standard
1.92233 0.900769 standard
1.9257 0.967653 standard
1.92889 0.872432 standard
1.94993 0.854528 standard
2.3009 0.215149 standard
2.30893 0.375704 standard
2.31733 0.271049 standard
2.32511 0.370676 standard
2.33221 0.596601 standard
2.33888 0.360607 standard
2.34678 0.2631 standard
2.35519 0.359857 standard
2.36321 0.197533 standard
1.17434 0.00455804 standard
1.19621 0.0622823 standard
1.21861 0.24661 standard
1.22233 0.265067 standard
1.23058 0.342206 standard
1.24019 0.344035 standard
1.24228 0.346383 standard
1.25106 0.421594 standard
1.26316 0.689987 standard
1.27266 0.636813 standard
1.27573 0.542786 standard
1.28261 0.530374 standard
1.28531 0.573518 standard
1.30547 0.527421 standard
1.3253 0.341763 standard
1.34322 0.110478 standard
1.3638 0.010476 standard
1.36549 0.010488 standard
1.41942 0.29954 standard
1.4217 0.306681 standard
1.44101 0.645857 standard
1.44372 0.665584 standard
1.4687 0.688351 standard
1.49011 0.329551 standard
1.58857 0.00685002 standard
1.59166 0.00753613 standard
1.59791 0.00993625 standard
1.60108 0.0106963 standard
1.60445 0.0122853 standard
1.61725 0.0872676 standard
1.62002 0.0959134 standard
1.63103 0.303225 standard
1.64142 0.487522 standard
1.64463 0.505342 standard
1.65002 0.41712 standard
1.65393 0.476867 standard
1.65727 0.459408 standard
1.66673 0.25743 standard
1.66976 0.25549 standard
1.6808 0.0677701 standard
1.6839 0.0753484 standard
1.73975 0.348221 standard
1.74817 0.875754 standard
1.75202 0.925491 standard
1.7555 1.00001 standard
1.75907 0.850738 standard
1.76291 0.847931 standard
1.76827 0.758135 standard
1.77525 0.527956 standard
1.78531 0.16412 standard
1.79269 0.062439 standard
1.79592 0.0576466 standard
1.92484 0.882768 standard
1.92754 0.946965 standard
1.9478 0.846999 standard
2.30593 0.21333 standard
2.31264 0.378985 standard
2.31967 0.275618 standard
2.32611 0.37363 standard
2.33189 0.590637 standard
2.3378 0.371503 standard
2.34425 0.266989 standard
2.35123 0.372297 standard
2.35799 0.204755 standard
1.18257 0.00440604 standard
1.19782 0.0557237 standard
1.20283 0.057632 standard
1.21254 0.176794 standard
1.2152 0.194423 standard
1.22055 0.250658 standard
1.22381 0.267525 standard
1.23103 0.328851 standard
1.23304 0.319337 standard
1.23586 0.29431 standard
1.23919 0.311183 standard
1.24131 0.316447 standard
1.24694 0.247613 standard
1.24964 0.255003 standard
1.25275 0.292817 standard
1.25435 0.300043 standard
1.26478 0.551166 standard
1.27303 0.658965 standard
1.27519 0.588807 standard
1.28129 0.413158 standard
1.28383 0.461683 standard
1.28956 0.551264 standard
1.30686 0.457181 standard
1.3224 0.330925 standard
1.33818 0.110337 standard
1.36212 0.007264 standard
1.42246 0.306319 standard
1.42449 0.313819 standard
1.44073 0.598612 standard
1.44279 0.562599 standard
1.45623 0.510679 standard
1.46946 0.633002 standard
1.48716 0.328044 standard
1.59153 0.00472902 standard
1.59418 0.00505233 standard
1.60221 0.00702045 standard
1.6055 0.0077592 standard
1.62127 0.0916489 standard
1.62381 0.0991856 standard
1.63202 0.293101 standard
1.63459 0.311676 standard
1.64263 0.501219 standard
1.64542 0.52203 standard
1.64811 0.406272 standard
1.65023 0.402749 standard
1.65354 0.491764 standard
1.65627 0.480792 standard
1.66153 0.283612 standard
1.66452 0.269818 standard
1.6669 0.272605 standard
1.67605 0.0706071 standard
1.67849 0.0772251 standard
1.74255 0.359957 standard
1.74969 0.872527 standard
1.75334 0.921931 standard
1.75611 1.00008 standard
1.75869 0.826973 standard
1.76018 0.835106 standard
1.76315 0.836082 standard
1.76684 0.737277 standard
1.76924 0.701488 standard
1.78188 0.172114 standard
1.78825 0.0657366 standard
1.79127 0.0602736 standard
1.79902 0.0278881 standard
1.92661 0.874145 standard
1.92891 0.934275 standard
1.94636 0.844587 standard
2.30958 0.213087 standard
2.31532 0.380533 standard
2.32131 0.275644 standard
2.32699 0.373973 standard
2.33183 0.591152 standard
2.33686 0.373733 standard
2.34239 0.274699 standard
2.34841 0.382329 standard
2.35414 0.209973 standard
1.18572 0.00434037 standard
1.19972 0.0539647 standard
1.20465 0.0615899 standard
1.21377 0.178678 standard
1.21629 0.198335 standard
1.22132 0.253547 standard
1.22432 0.269653 standard
1.22895 0.296643 standard
1.23121 0.330545 standard
1.23304 0.322249 standard
1.23571 0.300642 standard
1.23897 0.302504 standard
1.24078 0.30393 standard
1.246 0.236723 standard
1.24831 0.229974 standard
1.25566 0.283244 standard
1.26549 0.524389 standard
1.2733 0.623791 standard
1.27551 0.592856 standard
1.28053 0.404937 standard
1.28315 0.407781 standard
1.29003 0.538266 standard
1.30676 0.45142 standard
1.32104 0.322111 standard
1.33609 0.109012 standard
1.35969 0.00608812 standard
1.36078 0.00610325 standard
1.42371 0.30639 standard
1.4256 0.314213 standard
1.44075 0.59233 standard
1.45551 0.588549 standard
1.46951 0.630778 standard
1.48607 0.328291 standard
1.59271 0.00406504 standard
1.59518 0.00432323 standard
1.60266 0.00585308 standard
1.60577 0.00639387 standard
1.62296 0.092048 standard
1.62536 0.0996782 standard
1.63298 0.288742 standard
1.63551 0.310913 standard
1.64309 0.488529 standard
1.64569 0.51762 standard
1.64785 0.413019 standard
1.65025 0.394331 standard
1.65345 0.484738 standard
1.65577 0.480427 standard
1.66081 0.278346 standard
1.66379 0.269117 standard
1.66559 0.275635 standard
1.67482 0.0757825 standard
1.67691 0.0769134 standard
1.74368 0.362457 standard
1.75033 0.871888 standard
1.7538 0.921358 standard
1.75632 1.00018 standard
1.75849 0.830667 standard
1.76024 0.851932 standard
1.76302 0.834045 standard
1.76622 0.736647 standard
1.76868 0.700384 standard
1.78056 0.171806 standard
1.78654 0.0670901 standard
1.78946 0.0618232 standard
1.79678 0.027998 standard
1.92736 0.869928 standard
1.9295 0.927146 standard
1.9457 0.841936 standard
2.31106 0.213596 standard
2.31641 0.384215 standard
2.32201 0.27799 standard
2.32734 0.378883 standard
2.33182 0.595917 standard
2.33641 0.378365 standard
2.34172 0.277881 standard
2.34732 0.384125 standard
2.35266 0.213555 standard
1.18857 0.00435112 standard
1.20132 0.0523284 standard
1.21476 0.181542 standard
1.22184 0.259475 standard
1.22481 0.273773 standard
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2.34369 0.225561 standard
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