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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Gateway cross link

Download simulation data

View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Esculetin

Simulation outputs:

InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01917
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
Note 1 None

Sample description:

Compound Type Concentration
Esculetin Solute 100mM
DMSO Solvent 100%
TMS Reference 0.05mM
Show/Hide Spin System Matrix

Spin System Matrix

14 15 17 16
14 7.877 9.497 0 0.5
15 0 6.177 0 0
17 0 0 6.987 0.1
16 0 0 0 6.749

Spectra

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

Help

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PPM Amplitude Peak Type
0.510779 standard
0.510779 standard
0.690916 standard
0.690916 standard
1.0 standard
0.348209 standard
0.348257 standard
0.348256 standard
0.348209 standard
3.125e-06 standard
0.439909 standard
0.58085 standard
0.690856 standard
0.690587 standard
1.00003 standard
0.396032 standard
0.395933 standard
0.299032 standard
0.299113 standard
1.125e-06 standard
0.463772 standard
0.558303 standard
0.692178 standard
0.691697 standard
1.00006 standard
0.379449 standard
0.37943 standard
0.315287 standard
0.315295 standard
1.125e-06 standard
0.476018 standard
0.547105 standard
0.68934 standard
0.68935 standard
1.00012 standard
0.371857 standard
0.371869 standard
0.325804 standard
0.325786 standard
1.125e-06 standard
0.479026 standard
0.542121 standard
0.687623 standard
0.68763 standard
1.00015 standard
0.368475 standard
0.368496 standard
0.325672 standard
0.325644 standard
0.482306 standard
0.539126 standard
0.690901 standard
0.690907 standard
1.0 standard
0.367667 standard
0.367691 standard
0.328995 standard
0.328965 standard
0.496907 standard
0.52537 standard
0.691359 standard
0.69136 standard
1.00072 standard
0.358299 standard
0.358341 standard
0.338955 standard
0.33891 standard
0.509707 standard
0.509708 standard
0.684202 standard
0.684202 standard
1.00165 standard
0.344815 standard
0.344867 standard
0.344867 standard
0.344815 standard
0.516659 standard
0.51666 standard
0.702358 standard
0.695299 standard
1.00273 standard
0.346658 standard
0.346713 standard
0.358695 standard
0.358651 standard
0.510785 standard
0.510785 standard
0.690819 standard
0.690819 standard
1.0 standard
0.348165 standard
0.348213 standard
0.348213 standard
0.348165 standard
0.507852 standard
0.507852 standard
0.699095 standard
0.699095 standard
1.00661 standard
0.352098 standard
0.35214 standard
0.35214 standard
0.352098 standard
0.510386 standard
0.510386 standard
0.698379 standard
0.698379 standard
1.00871 standard
0.351415 standard
0.351459 standard
0.351459 standard
0.351415 standard
0.511801 standard
0.511801 standard
0.678444 standard
0.678444 standard
1.00982 standard
0.365049 standard
0.36508 standard
0.342143 standard
0.342089 standard
0.513296 standard
0.513296 standard
0.670887 standard
0.686937 standard
1.01098 standard
0.356639 standard
0.356679 standard
0.356679 standard
0.356639 standard
0.516524 standard
0.516524 standard
0.735798 standard
0.735798 standard
1.01337 standard
0.369879 standard
0.369907 standard
0.340828 standard
0.340771 standard
0.518277 standard
0.518277 standard
0.717367 standard
0.717367 standard
1.01461 standard
0.36169 standard
0.361726 standard
0.334491 standard
0.334425 standard
0.520104 standard
0.520104 standard
0.70083 standard
0.70083 standard
1.01585 standard
0.354274 standard
0.354317 standard
0.354317 standard
0.354274 standard
0.524 standard
0.524 standard
0.680675 standard
0.680675 standard
1.01838 standard
0.379538 standard
0.379557 standard
0.34198 standard
0.341922 standard
0.532655 standard
0.532655 standard
0.760311 standard
1.02348 standard
0.354356 standard
0.354404 standard
0.409382 standard
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