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 simulation data

View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Chlorohydroquinone

Simulation outputs:

InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02418
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H
Note 1 a few contaminating peaks @6.965,6.81

Sample description:

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

Spin System Matrix

10 11 12
10 6.72 8.801 2.697
11 0 6.888 0
12 0 0 6.92

Spectra

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

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PPM Amplitude Peak Type
0.435088 standard
0.460612 standard
0.536234 standard
0.554124 standard
0.976426 standard
0.804494 standard
1.0003 standard
0.954539 standard
1.0125e-05 standard
0.0665773 standard
0.07636 standard
0.490621 standard
1.0 standard
0.729548 standard
0.121221 standard
6.125e-06 standard
0.117044 standard
0.13541 standard
0.495306 standard
0.705023 standard
1.00001 standard
0.795129 standard
0.601057 standard
0.254588 standard
3.125e-06 standard
0.160386 standard
0.183836 standard
0.494557 standard
0.651357 standard
1.00001 standard
0.832343 standard
0.686636 standard
0.414322 standard
3.125e-06 standard
0.179677 standard
0.203502 standard
0.49898 standard
0.637338 standard
1.0 standard
0.852031 standard
0.74441 standard
2.125e-06 standard
0.197818 standard
0.220659 standard
0.49043 standard
0.626096 standard
1.0 standard
0.870969 standard
0.813314 standard
0.213933 standard
0.237637 standard
0.350349 standard
0.39175 standard
0.669271 standard
1.00002 standard
0.595516 standard
0.375574 standard
0.407827 standard
0.527945 standard
0.563808 standard
0.980013 standard
0.767458 standard
1.00012 standard
0.901342 standard
0.413954 standard
0.442753 standard
0.537065 standard
0.562075 standard
0.984429 standard
0.783706 standard
1.00008 standard
0.940248 standard
0.435105 standard
0.46062 standard
0.53622 standard
0.554108 standard
0.976456 standard
0.804562 standard
1.0003 standard
0.954549 standard
0.447203 standard
0.470174 standard
0.535307 standard
0.548624 standard
0.965314 standard
0.819617 standard
1.00063 standard
0.96398 standard
0.473272 standard
0.48036 standard
0.541509 standard
0.543532 standard
0.976927 standard
0.847194 standard
1.00108 standard
0.992138 standard
0.470895 standard
0.478382 standard
0.548147 standard
0.54193 standard
0.970091 standard
0.848579 standard
1.00117 standard
1.00043 standard
0.475575 standard
0.48296 standard
0.546341 standard
0.539965 standard
0.967871 standard
0.853436 standard
1.00113 standard
1.00053 standard
0.479481 standard
0.486945 standard
0.540325 standard
0.533544 standard
0.960253 standard
0.858158 standard
1.00118 standard
1.00078 standard
0.477925 standard
0.485419 standard
0.541835 standard
0.53541 standard
0.95524 standard
0.858612 standard
1.00128 standard
1.00094 standard
0.482548 standard
0.4901 standard
0.537574 standard
0.53059 standard
0.955325 standard
0.863127 standard
1.00119 standard
1.0009 standard
0.481334 standard
0.488904 standard
0.538603 standard
0.532027 standard
0.947575 standard
0.863913 standard
1.00134 standard
1.00113 standard
0.493199 standard
0.500255 standard
0.535132 standard
0.528335 standard
0.94687 standard
0.875416 standard
1.00114 standard
1.00101 standard
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