Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

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Download entry NMR-STAR

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External links:

NMRFAM Servers

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 100mM
DMSO solvent 100.0%
TMS reference 0.05%
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
0.779056 standard
0.779056 standard
0.345387 standard
0.357591 standard
0.35464 standard
0.369436 standard
0.361599 standard
0.347834 standard
0.392032 standard
0.372755 standard
0.489613 standard
0.479149 standard
0.466175 standard
0.453399 standard
0.61222 standard
0.776693 standard
0.609342 standard
1.00007 standard
0.639319 standard
0.333557 standard
0.406848 standard
0.303627 standard
0.322041 standard
0.322072 standard
0.0495071 standard
0.114023 standard
0.121179 standard
0.131466 standard
0.251612 standard
0.199713 standard
0.304927 standard
0.312712 standard
0.204362 standard
0.135161 standard
0.00703212 standard
0.113941 standard
0.00703613 standard
0.046192 standard
0.0357911 standard
0.704988 standard
1.0 standard
0.0557861 standard
0.373564 standard
0.373574 standard
0.242842 standard
0.241527 standard
0.28628 standard
0.171774 standard
0.321847 standard
0.225565 standard
0.177056 standard
0.157628 standard
0.08267 standard
0.0519893 standard
0.554029 standard
1.00001 standard
0.0945854 standard
0.0551393 standard
0.398455 standard
0.39846 standard
0.297396 standard
0.184044 standard
0.236958 standard
0.27385 standard
0.193258 standard
0.319299 standard
0.255905 standard
0.213449 standard
0.184855 standard
0.11161 standard
0.0658482 standard
0.481791 standard
1.0 standard
0.1274 standard
0.0724682 standard
0.404091 standard
0.404095 standard
0.330763 standard
0.187992 standard
0.233847 standard
0.267146 standard
0.197643 standard
0.315069 standard
0.261719 standard
0.223299 standard
0.193153 standard
0.122086 standard
0.072384 standard
0.454692 standard
1.0 standard
0.140375 standard
0.0795222 standard
0.409143 standard
0.409145 standard
0.3153 standard
0.191975 standard
0.232201 standard
0.261502 standard
0.200242 standard
0.311699 standard
0.264547 standard
0.229872 standard
0.200563 standard
0.132272 standard
0.0786846 standard
0.431559 standard
1.0 standard
0.151382 standard
0.086151 standard
0.419289 standard
0.419289 standard
0.175656 standard
0.191557 standard
0.35202 standard
0.231914 standard
0.205666 standard
0.285806 standard
0.264693 standard
0.247188 standard
0.228046 standard
0.190105 standard
0.336681 standard
1.0 standard
0.201855 standard
0.125233 standard
0.459669 standard
0.459669 standard
0.197735 standard
0.211482 standard
0.217046 standard
0.237712 standard
0.171128 standard
0.221898 standard
0.198847 standard
0.242702 standard
0.224685 standard
0.300118 standard
0.287932 standard
0.272882 standard
0.259058 standard
0.295823 standard
0.429646 standard
1.0 standard
0.234233 standard
0.157734 standard
0.685072 standard
0.685072 standard
0.298434 standard
0.314108 standard
0.314457 standard
0.329659 standard
0.316298 standard
0.299272 standard
0.350513 standard
0.330534 standard
0.437718 standard
0.426118 standard
0.408353 standard
0.392792 standard
0.509396 standard
0.682945 standard
0.505101 standard
1.00017 standard
0.748984 standard
0.279149 standard
0.355229 standard
0.254225 standard
0.779242 standard
0.779242 standard
0.345418 standard
0.357614 standard
0.354682 standard
0.369476 standard
0.36166 standard
0.34789 standard
0.392086 standard
0.372805 standard
0.48973 standard
0.479261 standard
0.466269 standard
0.453515 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
0.829476 standard
0.829476 standard
0.37125 standard
0.383948 standard
0.378247 standard
0.388482 standard
0.385979 standard
0.373916 standard
0.409575 standard
0.396251 standard
0.514162 standard
0.515027 standard
0.495753 standard
0.490388 standard
0.676163 standard
0.815772 standard
0.682522 standard
1.00057 standard
0.600008 standard
0.369912 standard
0.433709 standard
0.335348 standard
0.856024 standard
0.856024 standard
0.390295 standard
0.401684 standard
0.387915 standard
0.396569 standard
0.401642 standard
0.391249 standard
0.421852 standard
0.410134 standard
0.527667 standard
0.528576 standard
0.512901 standard
0.507992 standard
0.705049 standard
0.834971 standard
0.729889 standard
1.0002 standard
0.577841 standard
0.393269 standard
0.448525 standard
0.356775 standard
0.867739 standard
0.867739 standard
0.397863 standard
0.408309 standard
0.394662 standard
0.401326 standard
0.40457 standard
0.395961 standard
0.422555 standard
0.412102 standard
0.53219 standard
0.534255 standard
0.519424 standard
0.514531 standard
0.722008 standard
0.844099 standard
0.747647 standard
1.00026 standard
0.570248 standard
0.4022 standard
0.45409 standard
0.364655 standard
0.876065 standard
0.876065 standard
0.398114 standard
0.407027 standard
0.401491 standard
0.407752 standard
0.410308 standard
0.40304 standard
0.426144 standard
0.417913 standard
0.537304 standard
0.539982 standard
0.525467 standard
0.520987 standard
0.732369 standard
0.846403 standard
0.763085 standard
1.00059 standard
0.564649 standard
0.410042 standard
0.458597 standard
0.372336 standard
0.891882 standard
0.891882 standard
0.407866 standard
0.416059 standard
0.411032 standard
0.416547 standard
0.414493 standard
0.407813 standard
0.434673 standard
0.427244 standard
0.545707 standard
0.548514 standard
0.535362 standard
0.530889 standard
0.753419 standard
0.855264 standard
0.79179 standard
1.00045 standard
0.555618 standard
0.422428 standard
0.466046 standard
0.384692 standard
0.897802 standard
0.897802 standard
0.410075 standard
0.417944 standard
0.405567 standard
0.410682 standard
0.423753 standard
0.419333 standard
0.429709 standard
0.418601 standard
0.548663 standard
0.549464 standard
0.539074 standard
0.53677 standard
0.75857 standard
0.857721 standard
0.797544 standard
1.00069 standard
0.550829 standard
0.426186 standard
0.468118 standard
0.388976 standard
0.907798 standard
0.907798 standard
0.413925 standard
0.421631 standard
0.4088 standard
0.413647 standard
0.432485 standard
0.425237 standard
0.42609 standard
0.417417 standard
0.552278 standard
0.556296 standard
0.554985 standard
0.551008 standard
0.772072 standard
0.864487 standard
0.811729 standard
1.00074 standard
0.552891 standard
0.436284 standard
0.472592 standard
0.395082 standard
0.915415 standard
0.915415 standard
0.409817 standard
0.416356 standard
0.421524 standard
0.425461 standard
0.441323 standard
0.43528 standard
0.441106 standard
0.434553 standard
0.553893 standard
0.558003 standard
0.556788 standard
0.552679 standard
0.782433 standard
0.870382 standard
0.827467 standard
1.0009 standard
0.546538 standard
0.442939 standard
0.475524 standard
0.402429 standard
0.928206 standard
0.928206 standard
0.432292 standard
0.438095 standard
0.425127 standard
0.428237 standard
0.434705 standard
0.429447 standard
0.434581 standard
0.428753 standard
0.565437 standard
0.569688 standard
0.568593 standard
0.564385 standard
0.800873 standard
0.875879 standard
0.852147 standard
1.0008 standard
0.537276 standard
0.452479 standard
0.483913 standard
0.418675 standard
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