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)

4-Hydroxyphenethyl-alcohol

Simulation outputs:

InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01502
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2
Note 1 13,14?12,11
Note 2 17,18?15,16

Sample description:

Compound Type Concentration
4-Hydroxyphenylethanol 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 11 12 15 16 17 18
13 7.176 8.171 0 0 0 0 0 0
14 0 6.86 0 0 0 0 0 0
11 0 0 6.86 8.171 0 0 0 0
12 0 0 0 7.176 0 0 0 0
15 0 0 0 0 2.773 -12.4 5.921 7.039
16 0 0 0 0 0 2.773 6.504 7.62
17 0 0 0 0 0 0 3.777 -12.4
18 0 0 0 0 0 0 0 3.777

Spectra

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

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PPM Amplitude Peak Type
0.476669 standard
0.939288 standard
0.494213 standard
0.49425 standard
0.948131 standard
0.474718 standard
0.882511 standard
1.0 standard
1.0 standard
0.882511 standard
0.184289 standard
0.494718 standard
0.386611 standard
0.390528 standard
0.495717 standard
0.182865 standard
0.308987 standard
1.0 standard
0.999989 standard
0.308946 standard
0.262058 standard
0.626908 standard
0.418829 standard
0.422113 standard
0.627608 standard
0.258426 standard
0.445564 standard
1.0 standard
0.999993 standard
0.445547 standard
0.313637 standard
0.711734 standard
0.439533 standard
0.44151 standard
0.712449 standard
0.310399 standard
0.541719 standard
1.0 standard
0.999981 standard
0.541679 standard
0.332728 standard
0.741146 standard
0.44703 standard
0.450094 standard
0.742016 standard
0.328917 standard
0.578964 standard
1.0 standard
0.999997 standard
0.578957 standard
0.347678 standard
0.766548 standard
0.454364 standard
0.456712 standard
0.7674 standard
0.34505 standard
0.610575 standard
1.0 standard
0.999998 standard
0.610569 standard
0.426775 standard
0.882072 standard
0.485329 standard
0.48702 standard
0.882526 standard
0.423357 standard
0.779681 standard
1.0 standard
1.0 standard
0.77968 standard
0.457041 standard
0.921257 standard
0.494537 standard
0.494499 standard
0.922905 standard
0.455345 standard
0.846616 standard
1.0 standard
1.0 standard
0.846616 standard
0.476689 standard
0.940092 standard
0.494237 standard
0.494227 standard
0.947244 standard
0.476012 standard
0.882478 standard
1.0 standard
1.0 standard
0.882478 standard
0.487066 standard
0.954807 standard
0.496085 standard
0.492289 standard
0.95672 standard
0.491065 standard
0.904611 standard
0.999831 standard
1.0 standard
0.904802 standard
0.496469 standard
0.962397 standard
0.496281 standard
0.495827 standard
0.963867 standard
0.494674 standard
0.919982 standard
1.0 standard
1.0 standard
0.919982 standard
0.499799 standard
0.973064 standard
0.50189 standard
0.5007 standard
0.973397 standard
0.500684 standard
0.93937 standard
1.0 standard
0.999753 standard
0.939102 standard
0.502282 standard
0.975438 standard
0.502525 standard
0.502469 standard
0.976807 standard
0.499817 standard
0.943266 standard
1.0 standard
1.0 standard
0.943266 standard
0.503226 standard
0.977074 standard
0.503924 standard
0.503516 standard
0.978446 standard
0.502294 standard
0.946717 standard
1.0 standard
1.0 standard
0.946717 standard
0.508519 standard
0.985838 standard
0.507633 standard
0.50785 standard
0.987218 standard
0.506949 standard
0.964585 standard
0.999674 standard
1.0 standard
0.964927 standard
0.512306 standard
0.993115 standard
0.51131 standard
0.511724 standard
0.994511 standard
0.510713 standard
0.979864 standard
1.0 standard
0.999648 standard
0.9795 standard
0.513208 standard
0.996928 standard
0.514325 standard
0.512508 standard
0.998166 standard
0.512172 standard
0.987567 standard
1.0 standard
0.999631 standard
0.987188 standard
0.513202 standard
0.997209 standard
0.514558 standard
0.514283 standard
0.998967 standard
0.51292 standard
0.988686 standard
1.0 standard
1.0 standard
0.988686 standard
0.513062 standard
1.0 standard
0.515402 standard
0.514049 standard
0.998386 standard
0.514467 standard
0.994923 standard
0.994923 standard
0.994435 standard
0.994435 standard
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