Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

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Download entry NMR-STAR

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Trans-3-hydroxycinnamic-acid

Simulation outputs:

InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+ Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01744
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
Note 1 16?17
Note 2 14?15

Sample description:

Compound Type Concentration
trans-3-Hydroxycinnamate Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

13 14 15 18 16 17
13 7.305 7.729 0 8.895 0 0
14 0 7.143 0 0 0 0
15 0 0 7.058 0 0 0
18 0 0 0 6.899 0 0
16 0 0 0 0 7.304 15.351
17 0 0 0 0 0 6.468

Spectra

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

Help

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PPM Amplitude Peak Type
1.125e-06 standard
0.482334 standard
0.527304 standard
0.49367 standard
0.546084 standard
1.0 standard
0.473489 standard
0.584882 standard
0.848027 standard
0.523021 standard
0.665282 standard
5.0125e-05 standard
0.144807 standard
0.358455 standard
0.16133 standard
0.749586 standard
1.0 standard
0.185407 standard
0.185933 standard
2.7125e-05 standard
0.203294 standard
0.368422 standard
0.203722 standard
0.398774 standard
0.746202 standard
1.0 standard
0.249132 standard
0.261953 standard
2.1125e-05 standard
0.312406 standard
0.487821 standard
0.315979 standard
0.519986 standard
0.931116 standard
0.811086 standard
1.0 standard
0.374231 standard
0.406452 standard
1.8125e-05 standard
0.347766 standard
0.516928 standard
0.353191 standard
0.55004 standard
0.961277 standard
0.771359 standard
1.0 standard
0.412796 standard
0.454895 standard
1.5125e-05 standard
0.3743 standard
0.534379 standard
0.380806 standard
0.567632 standard
0.980557 standard
0.750164 standard
1.0 standard
0.440435 standard
0.492257 standard
4.125e-06 standard
0.454437 standard
0.54251 standard
0.461978 standard
0.57052 standard
1.0 standard
0.431427 standard
0.646101 standard
0.91377 standard
0.509497 standard
0.618968 standard
2.125e-06 standard
0.473408 standard
0.533063 standard
0.484909 standard
0.554654 standard
1.0 standard
0.458814 standard
0.605387 standard
0.870539 standard
0.521344 standard
0.650477 standard
1.125e-06 standard
0.48233 standard
0.527314 standard
0.493674 standard
0.546105 standard
1.0 standard
0.473491 standard
0.584917 standard
0.848242 standard
0.522883 standard
0.662313 standard
1.125e-06 standard
0.487527 standard
0.523601 standard
0.498738 standard
0.540729 standard
1.0 standard
0.483282 standard
0.572867 standard
0.833509 standard
0.526089 standard
0.667418 standard
0.490872 standard
0.520975 standard
0.502361 standard
0.537373 standard
1.0 standard
0.489773 standard
0.564792 standard
0.822541 standard
0.528585 standard
0.66746 standard
0.493251 standard
0.519074 standard
0.504765 standard
0.53479 standard
1.0 standard
0.494861 standard
0.559268 standard
0.812513 standard
0.526353 standard
0.664878 standard
0.494209 standard
0.518316 standard
0.505588 standard
0.533624 standard
1.0 standard
0.49664 standard
0.556821 standard
0.805664 standard
0.525702 standard
0.663736 standard
0.494964 standard
0.517573 standard
0.506634 standard
0.532911 standard
1.0 standard
0.498122 standard
0.554604 standard
0.805529 standard
0.532387 standard
0.658194 standard
0.496354 standard
0.516457 standard
0.507811 standard
0.531472 standard
1.0 standard
0.501123 standard
0.551368 standard
0.794673 standard
0.529811 standard
0.65909 standard
0.506439 standard
0.506442 standard
0.508628 standard
0.530411 standard
1.0 standard
0.502631 standard
0.550225 standard
0.782336 standard
0.533282 standard
0.663354 standard
0.50646 standard
0.506462 standard
0.509517 standard
0.530533 standard
1.0 standard
0.50369 standard
0.548923 standard
0.779432 standard
0.529224 standard
0.657933 standard
0.506505 standard
0.506507 standard
0.515047 standard
0.524795 standard
1.0 standard
0.505545 standard
0.546584 standard
0.757713 standard
0.524977 standard
0.655846 standard
0.506613 standard
0.506614 standard
0.519636 standard
0.519644 standard
1.0 standard
0.50859 standard
0.543419 standard
0.737815 standard
0.534891 standard
0.645992 standard
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