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

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

1-2-4-Benzenetriol

Simulation outputs:

InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01565
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H
Note 1 None

Sample description:

Compound Type Concentration
1,2,4-Benzenetriol Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 0.1%
Show/Hide Spin System Matrix

Spin System Matrix

10 11 12
10 6.351 8.574 2.827
11 0 6.8 0
12 0 0 6.489

Spectra

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

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PPM Amplitude Peak Type
6.33911 0.452577 standard
6.34473 0.489716 standard
6.35627 0.490849 standard
6.36189 0.524469 standard
6.4862 1.00014 standard
6.49182 0.929599 standard
6.79128 0.953139 standard
6.80844 0.883983 standard
-0.876071 3.125e-06 standard
6.18173 0.111438 standard
6.24838 0.18464 standard
6.38698 0.166346 standard
6.45685 1.0 standard
6.52348 0.309857 standard
6.64298 0.094015 standard
6.72072 0.52284 standard
6.92622 0.218144 standard
-0.826081 2.125e-06 standard
6.24297 0.213345 standard
6.28865 0.322243 standard
6.38219 0.302941 standard
6.42792 0.742979 standard
6.47074 1.0 standard
6.51473 0.500931 standard
6.65366 0.0453383 standard
6.74133 0.851461 standard
6.88041 0.465905 standard
-0.601226 1.125e-06 standard
6.27203 0.265083 standard
6.3066 0.373473 standard
6.37752 0.365183 standard
6.41217 0.665025 standard
6.47407 1.0 standard
6.50829 0.606878 standard
6.65733 0.0212743 standard
6.75328 0.914147 standard
6.85881 0.576791 standard
-0.671846 1.125e-06 standard
6.28143 0.283816 standard
6.31226 0.389327 standard
6.37548 0.383839 standard
6.4064 0.642245 standard
6.47541 1.00002 standard
6.50602 0.646445 standard
6.7577 0.927573 standard
6.85177 0.61404 standard
-0.74207 1.125e-06 standard
6.28884 0.299429 standard
6.31672 0.401489 standard
6.37376 0.398365 standard
6.40153 0.624709 standard
6.47651 1.00005 standard
6.50421 0.677549 standard
6.76138 0.934252 standard
6.84622 0.643675 standard
6.321 0.385092 standard
6.33499 0.456343 standard
6.36374 0.458191 standard
6.37773 0.556456 standard
6.4823 1.00001 standard
6.49629 0.83142 standard
6.77938 0.951023 standard
6.82212 0.78879 standard
6.33119 0.421112 standard
6.34056 0.475382 standard
6.35965 0.477003 standard
6.36902 0.538328 standard
6.48442 1.00013 standard
6.49379 0.88497 standard
6.78593 0.953138 standard
6.81444 0.840572 standard
6.33614 0.440518 standard
6.34314 0.48439 standard
6.35756 0.485771 standard
6.36456 0.529587 standard
6.48551 1.00014 standard
6.49251 0.912739 standard
6.7893 0.952918 standard
6.81072 0.867375 standard
6.33911 0.452588 standard
6.34473 0.489716 standard
6.35627 0.490847 standard
6.36189 0.524459 standard
6.4862 1.00014 standard
6.49182 0.929616 standard
6.79128 0.953163 standard
6.80844 0.884026 standard
6.34109 0.461876 standard
6.34572 0.494158 standard
6.35537 0.495196 standard
6.36 0.522159 standard
6.48659 1.00014 standard
6.49133 0.940917 standard
6.79267 0.954043 standard
6.80695 0.895998 standard
6.34248 0.46577 standard
6.34652 0.494663 standard
6.35467 0.495461 standard
6.35872 0.517517 standard
6.48699 1.00016 standard
6.49093 0.949511 standard
6.79366 0.951336 standard
6.80596 0.901487 standard
6.34307 0.469345 standard
6.34682 0.496732 standard
6.35448 0.497521 standard
6.35822 0.517802 standard
6.48709 1.00015 standard
6.49083 0.952617 standard
6.79406 0.952919 standard
6.80556 0.906227 standard
6.34357 0.47286 standard
6.34702 0.498786 standard
6.35428 0.49962 standard
6.35772 0.518395 standard
6.48719 1.00014 standard
6.49073 0.955419 standard
6.79446 0.953926 standard
6.80517 0.910042 standard
6.34436 0.476649 standard
6.34741 0.500368 standard
6.35388 0.501132 standard
6.35693 0.517221 standard
6.48738 1.00015 standard
6.49054 0.960297 standard
6.79505 0.953879 standard
6.80457 0.914767 standard
6.34466 0.476576 standard
6.34761 0.499536 standard
6.35368 0.50017 standard
6.35664 0.515018 standard
6.48748 1.00016 standard
6.49044 0.962451 standard
6.79525 0.952887 standard
6.80427 0.91583 standard
6.34495 0.498379 standard
6.34781 0.503353 standard
6.35358 0.495901 standard
6.35634 0.509596 standard
6.48758 1.00018 standard
6.49034 0.981607 standard
6.79545 0.941632 standard
6.80408 0.941631 standard
6.34555 0.507072 standard
6.34801 0.511911 standard
6.35328 0.509923 standard
6.35584 0.504925 standard
6.48768 1.00017 standard
6.49024 1.00017 standard
6.79584 0.952608 standard
6.80368 0.952608 standard
6.34634 0.504999 standard
6.34851 0.510175 standard
6.35288 0.510174 standard
6.35505 0.504999 standard
6.48788 1.00017 standard
6.49004 1.00017 standard
6.79644 0.95259 standard
6.80308 0.95259 standard
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