Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

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External links:

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pKa (R. Williams)

1H NMR (Hans J. Reich)

4-Phenyl-1H-imidazole

Simulation outputs:

InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02038
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)
Note 1 18?19

Sample description:

Compound Type Concentration
4-Phenyl-1H-imidazole 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

12 13 14 15 16 17 18
12 7.363 7.651 7.651 0 0 0 0
13 0 7.487 0 8.277 0 0 0
14 0 0 7.484 0 8.277 0 0
15 0 0 0 7.758 0 0 0
16 0 0 0 0 7.76 0 0
17 0 0 0 0 0 7.562 2.117
18 0 0 0 0 0 0 7.88

Spectra

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

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PPM Amplitude Peak Type
0.305095 standard
0.701419 standard
0.453956 standard
0.546619 standard
0.55226 standard
1.0 standard
0.49702 standard
0.490194 standard
0.862479 standard
0.862356 standard
0.981662 standard
0.990882 standard
0.901467 standard
0.8907 standard
0.854679 standard
0.854646 standard
0.478747 standard
1.0 standard
0.9459 standard
0.564001 standard
0.649309 standard
0.63163 standard
0.504799 standard
0.0437861 standard
0.144177 standard
0.856785 standard
0.906664 standard
0.858982 standard
1.0 standard
0.331325 standard
0.826857 standard
0.310808 standard
0.806093 standard
0.615994 standard
0.0622364 standard
0.171145 standard
1.00001 standard
0.811237 standard
0.751804 standard
0.906129 standard
0.896245 standard
0.472116 standard
0.688736 standard
0.600784 standard
0.072121 standard
0.0486241 standard
0.188537 standard
0.226977 standard
1.0 standard
0.799441 standard
0.809029 standard
0.875897 standard
0.0906291 standard
0.925323 standard
0.515498 standard
0.675744 standard
0.606213 standard
0.0853033 standard
0.215364 standard
0.222818 standard
1.0 standard
0.830467 standard
0.9112 standard
0.933926 standard
0.080505 standard
0.0729401 standard
0.987419 standard
0.575275 standard
0.699628 standard
0.636597 standard
0.142548 standard
0.336081 standard
0.445822 standard
0.578411 standard
0.843477 standard
0.400746 standard
0.624114 standard
0.642668 standard
1.00002 standard
0.749366 standard
0.633115 standard
0.607477 standard
0.185734 standard
0.436802 standard
0.40582 standard
0.546342 standard
0.889952 standard
0.432691 standard
0.64348 standard
0.659685 standard
1.00007 standard
0.818075 standard
0.656184 standard
0.638753 standard
0.230768 standard
0.543383 standard
0.417481 standard
0.555261 standard
0.958491 standard
0.469241 standard
0.725153 standard
0.724754 standard
1.00002 standard
0.869277 standard
0.719025 standard
0.718932 standard
0.271984 standard
0.634396 standard
0.43764 standard
0.553819 standard
1.00004 standard
0.4903 standard
0.797485 standard
0.797273 standard
0.991497 standard
0.997359 standard
0.887753 standard
0.880642 standard
0.800999 standard
0.800948 standard
0.305092 standard
0.701411 standard
0.453954 standard
0.546618 standard
0.55226 standard
1.0 standard
0.497019 standard
0.490194 standard
0.862475 standard
0.862352 standard
0.98166 standard
0.990881 standard
0.901464 standard
0.890697 standard
0.854675 standard
0.854643 standard
0.335077 standard
0.759254 standard
0.471267 standard
0.542954 standard
0.551278 standard
0.981029 standard
0.971307 standard
0.507669 standard
0.4977 standard
0.910477 standard
0.910393 standard
0.988342 standard
1.00008 standard
0.921893 standard
0.908708 standard
0.91775 standard
0.917729 standard
0.347504 standard
0.781765 standard
0.477481 standard
0.543608 standard
0.5541 standard
0.974888 standard
0.972364 standard
0.510409 standard
0.49987 standard
0.932508 standard
0.932438 standard
0.989098 standard
1.00052 standard
0.929955 standard
0.917088 standard
0.940664 standard
0.940647 standard
0.356716 standard
0.797495 standard
0.480219 standard
0.537425 standard
0.548611 standard
0.956296 standard
0.948502 standard
0.510501 standard
0.498541 standard
0.948649 standard
0.948592 standard
0.987938 standard
1.00002 standard
0.932568 standard
0.919275 standard
0.95785 standard
0.957836 standard
0.37278 standard
0.825161 standard
0.486194 standard
0.533732 standard
0.547197 standard
0.947098 standard
0.947781 standard
0.511479 standard
0.496066 standard
0.976011 standard
0.97597 standard
0.986536 standard
1.00156 standard
0.941137 standard
0.924895 standard
0.975436 standard
0.975426 standard
0.380226 standard
0.835783 standard
0.488192 standard
0.53176 standard
0.548051 standard
0.95534 standard
0.930884 standard
0.512941 standard
0.496878 standard
0.983661 standard
0.983625 standard
0.984612 standard
1.00159 standard
0.944543 standard
0.926272 standard
0.995149 standard
0.99514 standard
0.384147 standard
0.841663 standard
0.488908 standard
0.528998 standard
0.545838 standard
0.942196 standard
0.915921 standard
0.511499 standard
0.492962 standard
1.00019 standard
1.00016 standard
0.980212 standard
0.998882 standard
0.944909 standard
0.924939 standard
0.987188 standard
0.98718 standard
0.395346 standard
0.846042 standard
0.475772 standard
0.49604 standard
0.520956 standard
0.874651 standard
0.873402 standard
0.499809 standard
0.471152 standard
0.985142 standard
0.985129 standard
0.934735 standard
0.96452 standard
0.925131 standard
0.893878 standard
1.00125 standard
1.00125 standard
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