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)

2-(2-Hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol

Simulation outputs:

InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01999
Temperature 298 K
pH 7.4
InChI InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2
Note 1 Sysnetrical, 25 coupled to 21,22,27 and 28. 21 and 22 long couple with 27 and 28. Same for the other side.
Note 2 Oscar Li

Sample description:

Compound Type Concentration
2-(2-Hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol Solute 100uM
Show/Hide Spin System Matrix

Spin System Matrix

21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36
21 5.002 1.912 0 0 9.877 0 0 0 0 0 0 0 0 0 0 0
22 0 5.065 0 0 16.809 0 0 0 0 0 0 0 0 0 0 0
23 0 0 5.002 1.912 0 9.877 0 0 0 0 0 0 0 0 0 0
24 0 0 0 5.065 0 16.809 0 0 0 0 0 0 0 0 0 0
25 0 0 0 0 5.928 0 0 0 0 0 0 0 0 0 0 0
26 0 0 0 0 0 5.928 0 0 0 0 0 0 0 0 0 0
27 0 0 0 0 0 0 3.272 -12.4 0 0 0 0 0 0 0 0
28 0 0 0 0 0 0 0 3.272 0 0 0 0 0 0 0 0
29 0 0 0 0 0 0 0 0 3.272 -12.4 0 0 0 0 0 0
30 0 0 0 0 0 0 0 0 0 3.272 0 0 0 0 0 0
31 0 0 0 0 0 0 0 0 0 0 6.94 0 8.231 0 2.308 0
32 0 0 0 0 0 0 0 0 0 0 0 6.94 0 8.231 0 2.308
33 0 0 0 0 0 0 0 0 0 0 0 0 6.804 0 0 0
34 0 0 0 0 0 0 0 0 0 0 0 0 0 6.804 0 0
35 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.922 0
36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.922

Spectra

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

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PPM Amplitude Peak Type
0.779131 standard
0.779131 standard
0.345421 standard
0.357626 standard
0.354674 standard
0.369471 standard
0.361635 standard
0.347868 standard
0.39207 standard
0.37279 standard
0.489662 standard
0.479194 standard
0.466221 standard
0.453442 standard
0.612407 standard
0.776931 standard
0.609342 standard
1.00007 standard
0.639315 standard
0.333574 standard
0.406818 standard
0.303621 standard
0.321828 standard
0.32186 standard
0.0493952 standard
0.113907 standard
0.121056 standard
0.131304 standard
0.25159 standard
0.199706 standard
0.304902 standard
0.312489 standard
0.204321 standard
0.134933 standard
0.00702713 standard
0.113927 standard
0.00703012 standard
0.045533 standard
0.0354981 standard
0.704905 standard
1.0 standard
0.0557972 standard
0.373563 standard
0.373574 standard
0.242836 standard
0.241524 standard
0.286273 standard
0.171768 standard
0.321848 standard
0.225569 standard
0.177069 standard
0.157625 standard
0.08267 standard
0.0519893 standard
0.554033 standard
1.00001 standard
0.0945827 standard
0.0551382 standard
0.398413 standard
0.398417 standard
0.297287 standard
0.183928 standard
0.236811 standard
0.273586 standard
0.192954 standard
0.319144 standard
0.255873 standard
0.213517 standard
0.184798 standard
0.111594 standard
0.0656675 standard
0.481904 standard
1.0 standard
0.127424 standard
0.0725432 standard
0.404556 standard
0.40456 standard
0.331217 standard
0.188174 standard
0.234067 standard
0.267428 standard
0.197843 standard
0.315603 standard
0.262014 standard
0.223342 standard
0.193384 standard
0.122721 standard
0.0725162 standard
0.454723 standard
1.0 standard
0.140428 standard
0.0797731 standard
0.408614 standard
0.408616 standard
0.314877 standard
0.191724 standard
0.231906 standard
0.261154 standard
0.199995 standard
0.311291 standard
0.264218 standard
0.229603 standard
0.200274 standard
0.132387 standard
0.0792161 standard
0.431093 standard
1.0 standard
0.151492 standard
0.086183 standard
0.419158 standard
0.419158 standard
0.175362 standard
0.191477 standard
0.351954 standard
0.23187 standard
0.205628 standard
0.285742 standard
0.264645 standard
0.247132 standard
0.228003 standard
0.189954 standard
0.336296 standard
1.0 standard
0.202026 standard
0.125169 standard
0.459684 standard
0.459684 standard
0.199176 standard
0.212844 standard
0.218588 standard
0.239115 standard
0.170546 standard
0.218754 standard
0.195687 standard
0.239377 standard
0.221397 standard
0.302293 standard
0.290032 standard
0.275132 standard
0.261144 standard
0.295857 standard
0.429697 standard
1.0 standard
0.234223 standard
0.157732 standard
0.685064 standard
0.685064 standard
0.298429 standard
0.314105 standard
0.314455 standard
0.329656 standard
0.316296 standard
0.299268 standard
0.35051 standard
0.330531 standard
0.437726 standard
0.426114 standard
0.408332 standard
0.392789 standard
0.509378 standard
0.68292 standard
0.505101 standard
1.00017 standard
0.748985 standard
0.279148 standard
0.355233 standard
0.254226 standard
0.779242 standard
0.779242 standard
0.345429 standard
0.357617 standard
0.354681 standard
0.369474 standard
0.36166 standard
0.34789 standard
0.392084 standard
0.372803 standard
0.489729 standard
0.47926 standard
0.466264 standard
0.453513 standard
0.612517 standard
0.777014 standard
0.609413 standard
1.00007 standard
0.639268 standard
0.33361 standard
0.406855 standard
0.303656 standard
0.83064 standard
0.83064 standard
0.371771 standard
0.384486 standard
0.378778 standard
0.389028 standard
0.386521 standard
0.374441 standard
0.41015 standard
0.396807 standard
0.514884 standard
0.51575 standard
0.496449 standard
0.491077 standard
0.677541 standard
0.817582 standard
0.683565 standard
1.00058 standard
0.601222 standard
0.370643 standard
0.43374 standard
0.335881 standard
0.856177 standard
0.856177 standard
0.390366 standard
0.401758 standard
0.387984 standard
0.39664 standard
0.401713 standard
0.391319 standard
0.421926 standard
0.410207 standard
0.52776 standard
0.528671 standard
0.512991 standard
0.508082 standard
0.705004 standard
0.834857 standard
0.730538 standard
1.0002 standard
0.577772 standard
0.393851 standard
0.448503 standard
0.356754 standard
0.867899 standard
0.867899 standard
0.397935 standard
0.408379 standard
0.394737 standard
0.4014 standard
0.404647 standard
0.396035 standard
0.422634 standard
0.412181 standard
0.532281 standard
0.534358 standard
0.519519 standard
0.514625 standard
0.722088 standard
0.843994 standard
0.747579 standard
1.00026 standard
0.570728 standard
0.402257 standard
0.454143 standard
0.365141 standard
0.876082 standard
0.876082 standard
0.398125 standard
0.407038 standard
0.401498 standard
0.407758 standard
0.410313 standard
0.403046 standard
0.426151 standard
0.41792 standard
0.537318 standard
0.539992 standard
0.525483 standard
0.520994 standard
0.732514 standard
0.846291 standard
0.763087 standard
1.00059 standard
0.564652 standard
0.409935 standard
0.458741 standard
0.372361 standard
0.892085 standard
0.892085 standard
0.407976 standard
0.416134 standard
0.411122 standard
0.416669 standard
0.414658 standard
0.407914 standard
0.434786 standard
0.427414 standard
0.545771 standard
0.548572 standard
0.535432 standard
0.530951 standard
0.753844 standard
0.855222 standard
0.792152 standard
1.00045 standard
0.5558 standard
0.422364 standard
0.466095 standard
0.384967 standard
0.897801 standard
0.897801 standard
0.410061 standard
0.417941 standard
0.405511 standard
0.410632 standard
0.423057 standard
0.419232 standard
0.429811 standard
0.418861 standard
0.548626 standard
0.550068 standard
0.539016 standard
0.536713 standard
0.75857 standard
0.857721 standard
0.797545 standard
1.00069 standard
0.550828 standard
0.426187 standard
0.468119 standard
0.388975 standard
0.907787 standard
0.907787 standard
0.413984 standard
0.421691 standard
0.408859 standard
0.413705 standard
0.432344 standard
0.425096 standard
0.42595 standard
0.417279 standard
0.552354 standard
0.556378 standard
0.555066 standard
0.551085 standard
0.771994 standard
0.864525 standard
0.811728 standard
1.00074 standard
0.552891 standard
0.436334 standard
0.472529 standard
0.395072 standard
0.915574 standard
0.915574 standard
0.40988 standard
0.416413 standard
0.421616 standard
0.42553 standard
0.441366 standard
0.435342 standard
0.441188 standard
0.434667 standard
0.553987 standard
0.5581 standard
0.556879 standard
0.552778 standard
0.782843 standard
0.87084 standard
0.827467 standard
1.0009 standard
0.546539 standard
0.44296 standard
0.475498 standard
0.402425 standard
0.928114 standard
0.928114 standard
0.428692 standard
0.43451 standard
0.421585 standard
0.424716 standard
0.44197 standard
0.436678 standard
0.441839 standard
0.43595 standard
0.560745 standard
0.564964 standard
0.563924 standard
0.559704 standard
0.800397 standard
0.876133 standard
0.852159 standard
1.0008 standard
0.537282 standard
0.452705 standard
0.483427 standard
0.418608 standard
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