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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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

P-coumaryl-alcohol

Simulation outputs:

InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+ Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01584
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+
Note 1 in DMSO- hydroxyl proton 10 is coupled to 18,19
Note 2
Note 3 Hydrogen additional coupling;
Note 4 spin name(s):"18", coupling of "6.923935" with "H10"
Note 5 spin name(s):"19", coupling of "3.874968" with "H10"
Additional coupling constants
Spin Coupling constant
18 6.924
19 3.875

Sample description:

Compound Type Concentration
p-coumaryl alcohol Solute Saturated1
DMSO Solvent 100%
TMS Reference 0.01%
Show/Hide Spin System Matrix

Spin System Matrix

14 16 15 17 13 12 18 19
14 7.226 8.334 0 0 0 0 0 0
16 0 6.707 0 0 0 0 0 0
15 0 0 6.707 8.334 0 0 0 0
17 0 0 0 7.226 0 0 0 0
13 0 0 0 0 6.416 15.919 0 0
12 0 0 0 0 0 6.127 5.514 5.514
18 0 0 0 0 0 0 4.061 -12.866
19 0 0 0 0 0 0 0 4.061

Spectra

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

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PPM Amplitude Peak Type
4.04872 0.352684 standard
4.05107 0.368724 standard
4.05954 0.676973 standard
4.06187 0.676982 standard
4.07034 0.368735 standard
4.07269 0.35267 standard
6.09928 0.111853 standard
6.11022 0.214234 standard
6.12118 0.117472 standard
6.13111 0.143015 standard
6.14206 0.265724 standard
6.15309 0.138564 standard
6.40121 0.512896 standard
6.43304 0.412413 standard
6.69855 0.939551 standard
6.7152 1.0 standard
7.21759 0.999958 standard
7.23424 0.939501 standard
-0.968215 3.125e-06 standard
3.94101 0.290095 standard
4.06683 0.497191 standard
4.17549 0.308488 standard
4.54357 0.00706913 standard
5.71704 0.0343843 standard
5.83071 0.0367523 standard
5.93605 0.0161311 standard
6.11428 0.173314 standard
6.22917 0.355986 standard
6.32221 0.587895 standard
6.58277 0.475042 standard
6.79101 1.0 standard
7.14172 0.991502 standard
7.35 0.464353 standard
-0.998963 2.125e-06 standard
3.97962 0.312221 standard
4.06007 0.575329 standard
4.13936 0.326244 standard
4.44835 0.00432113 standard
5.86314 0.0460434 standard
5.94464 0.062838 standard
6.02184 0.0279371 standard
6.12825 0.165146 standard
6.20982 0.320845 standard
6.28855 0.238475 standard
6.33505 0.515636 standard
6.62803 0.633274 standard
6.76736 1.0 standard
7.16543 0.997911 standard
7.30432 0.597184 standard
-0.890155 1.125e-06 standard
4.00152 0.325016 standard
4.05761 0.601157 standard
4.06376 0.602379 standard
4.11857 0.337467 standard
5.93419 0.0560652 standard
5.99769 0.086626 standard
6.05936 0.0414731 standard
6.13307 0.159654 standard
6.19657 0.307406 standard
6.25798 0.178038 standard
6.34811 0.534452 standard
6.54626 0.161837 standard
6.64977 0.682349 standard
6.75387 1.0 standard
7.17891 0.998818 standard
7.28301 0.678726 standard
-0.924375 1.125e-06 standard
3.99817 0.317137 standard
4.00823 0.33072 standard
4.05567 0.610546 standard
4.06509 0.612423 standard
4.11219 0.342218 standard
4.12203 0.326941 standard
5.95727 0.060428 standard
6.01455 0.097061 standard
6.07052 0.0478012 standard
6.13413 0.157558 standard
6.19135 0.302262 standard
6.24713 0.169883 standard
6.35308 0.540774 standard
6.5294 0.177503 standard
6.65661 0.710447 standard
6.74921 1.0 standard
7.18358 0.99905 standard
7.27618 0.708103 standard
-0.958396 1.125e-06 standard
4.00315 0.321258 standard
4.01346 0.335582 standard
4.0555 0.619601 standard
4.06531 0.62147 standard
4.10715 0.34619 standard
4.11746 0.330134 standard
5.97561 0.0643747 standard
6.02769 0.106474 standard
6.07882 0.053583 standard
6.13479 0.155944 standard
6.18679 0.298484 standard
6.2378 0.16467 standard
6.35744 0.543514 standard
6.51625 0.194866 standard
6.66206 0.734551 standard
6.74535 1.0 standard
7.18744 0.999214 standard
7.27072 0.732859 standard
4.03089 0.345076 standard
4.03675 0.361037 standard
4.05771 0.662811 standard
4.06352 0.662798 standard
4.08449 0.361153 standard
4.09035 0.345156 standard
6.05499 0.0873406 standard
6.082 0.1631 standard
6.10909 0.0890127 standard
6.13451 0.146341 standard
6.16159 0.27801 standard
6.18856 0.147819 standard
6.38184 0.534736 standard
6.46142 0.31193 standard
6.68536 0.857036 standard
6.727 1.0 standard
7.20579 0.999769 standard
7.24743 0.856711 standard
4.04075 0.349362 standard
4.04468 0.365387 standard
4.05874 0.670904 standard
4.06263 0.670904 standard
4.07668 0.365386 standard
4.08061 0.349362 standard
6.07996 0.0998821 standard
6.09812 0.189823 standard
6.11632 0.104058 standard
6.133 0.144631 standard
6.15118 0.271498 standard
6.16934 0.142574 standard
6.39213 0.523675 standard
6.44519 0.364626 standard
6.69279 0.901646 standard
6.72056 1.0 standard
7.21223 0.99989 standard
7.23999 0.901506 standard
4.04573 0.351426 standard
4.04868 0.367485 standard
4.05924 0.67485 standard
4.06215 0.674827 standard
4.0727 0.367573 standard
4.07565 0.351489 standard
6.09205 0.107096 standard
6.10576 0.204705 standard
6.11949 0.112278 standard
6.1319 0.14367 standard
6.14558 0.268089 standard
6.15923 0.140129 standard
6.39771 0.516968 standard
6.43751 0.393983 standard
6.69636 0.925118 standard
6.71718 1.0 standard
7.2156 0.999936 standard
7.23642 0.92504 standard
4.04872 0.35268 standard
4.05108 0.368712 standard
4.05954 0.676942 standard
4.06187 0.676951 standard
4.07034 0.368722 standard
4.07269 0.352666 standard
6.09928 0.111855 standard
6.11022 0.214244 standard
6.12118 0.117473 standard
6.13111 0.143015 standard
6.14206 0.265789 standard
6.15299 0.138715 standard
6.40121 0.512893 standard
6.43304 0.412439 standard
6.69855 0.939568 standard
6.7152 1.0 standard
7.21759 0.999958 standard
7.23424 0.939519 standard
4.05071 0.358067 standard
4.05268 0.374384 standard
4.05974 0.68723 standard
4.06167 0.687254 standard
4.06873 0.374239 standard
4.07069 0.357967 standard
6.10404 0.116657 standard
6.11315 0.223784 standard
6.12227 0.122625 standard
6.13051 0.144364 standard
6.13968 0.267546 standard
6.14883 0.139505 standard
6.40356 0.516782 standard
6.43014 0.430883 standard
6.70003 0.974349 standard
6.71391 1.0 standard
7.21888 0.999972 standard
7.23276 0.974314 standard
4.05218 0.35822 standard
4.05387 0.374593 standard
4.0599 0.687833 standard
4.06156 0.687833 standard
4.06759 0.374593 standard
4.06928 0.35822 standard
6.10731 0.118678 standard
6.11523 0.228174 standard
6.12306 0.124996 standard
6.13011 0.143827 standard
6.13794 0.266308 standard
6.14576 0.138666 standard
6.40535 0.51375 standard
6.42806 0.439605 standard
6.70102 0.977965 standard
6.71292 1.0 standard
7.21987 0.99998 standard
7.23176 0.97794 standard
4.05269 0.35813 standard
4.05426 0.3744 standard
4.05991 0.687432 standard
4.06145 0.687432 standard
4.0671 0.3744 standard
4.06867 0.35813 standard
6.1087 0.119717 standard
6.11602 0.230026 standard
6.12336 0.125946 standard
6.12991 0.143549 standard
6.13725 0.265633 standard
6.14457 0.138238 standard
6.40604 0.512522 standard
6.42727 0.443125 standard
6.70142 0.979416 standard
6.71252 1.0 standard
7.22026 0.999983 standard
7.23137 0.979394 standard
4.05326 0.358256 standard
4.05473 0.374689 standard
4.06 0.688007 standard
4.06146 0.688007 standard
4.06673 0.374689 standard
4.0682 0.358256 standard
6.10989 0.1206 standard
6.11672 0.231687 standard
6.12356 0.126815 standard
6.12971 0.143167 standard
6.13665 0.265032 standard
6.14348 0.137996 standard
6.40664 0.511406 standard
6.42657 0.446192 standard
6.70182 0.98547 standard
6.71223 1.0 standard
7.22066 0.999985 standard
7.23107 0.98545 standard
4.05404 0.357874 standard
4.05533 0.374097 standard
4.06005 0.687004 standard
4.06134 0.687082 standard
4.06605 0.374374 standard
4.06735 0.358047 standard
6.11177 0.121773 standard
6.11791 0.234264 standard
6.12405 0.128304 standard
6.12941 0.143029 standard
6.13556 0.26412 standard
6.1417 0.137291 standard
6.40765 0.508852 standard
6.42538 0.451408 standard
6.70231 1.0 standard
6.71163 1.0 standard
7.22116 0.999988 standard
7.23048 0.999988 standard
4.05439 0.357794 standard
4.05563 0.374006 standard
4.06011 0.686222 standard
4.06132 0.686143 standard
4.06581 0.373697 standard
4.06704 0.357599 standard
6.11256 0.12225 standard
6.1184 0.23538 standard
6.12415 0.128834 standard
6.12931 0.142618 standard
6.13516 0.263691 standard
6.1409 0.137239 standard
6.40812 0.508701 standard
6.42489 0.453484 standard
6.70261 1.0 standard
6.71133 1.0 standard
7.22145 0.99999 standard
7.23018 0.999989 standard
4.05475 0.357991 standard
4.05591 0.374289 standard
4.06014 0.687492 standard
4.0613 0.687444 standard
4.06552 0.374593 standard
4.0667 0.358243 standard
6.11336 0.123065 standard
6.1188 0.236445 standard
6.12435 0.129269 standard
6.12921 0.142568 standard
6.13477 0.263408 standard
6.14021 0.137097 standard
6.40852 0.508102 standard
6.42439 0.45556 standard
6.70281 1.0 standard
6.71114 1.0 standard
7.22165 0.999991 standard
7.22998 0.999991 standard
4.05526 0.357769 standard
4.05632 0.373733 standard
4.06021 0.685728 standard
4.06125 0.685728 standard
4.06514 0.373733 standard
4.0662 0.357769 standard
6.11454 0.123666 standard
6.11959 0.238207 standard
6.12455 0.130311 standard
6.12902 0.142204 standard
6.13407 0.262755 standard
6.13902 0.136741 standard
6.40922 0.506846 standard
6.4237 0.45896 standard
6.7032 1.0 standard
6.71074 1.0 standard
7.22205 0.999993 standard
7.22958 0.999993 standard
4.05611 0.357878 standard
4.05701 0.374059 standard
4.06029 0.686479 standard
4.06117 0.686479 standard
4.06445 0.374059 standard
4.06535 0.357878 standard
6.11653 0.125183 standard
6.12078 0.241151 standard
6.12495 0.131943 standard
6.12872 0.14195 standard
6.13298 0.261827 standard
6.13724 0.135998 standard
6.41021 0.505166 standard
6.42251 0.46447 standard
6.7038 1.0 standard
6.71024 1.0 standard
7.22254 0.999996 standard
7.22899 0.999996 standard
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