Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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(4-Pyrimidin-5-ylphenyl)methanol

Simulation outputs:

InChI=1S/C11H10N2O/c14-7-9-1-3-10(4-2-9)11-5-12-8-13-6-11/h1-6,8,14H,7H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.12096
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H10N2O/c14-7-9-1-3-10(4-2-9)11-5-12-8-13-6-11/h1-6,8,14H,7H2
Note 1 21,22 missing (saturated?)
Note 2 15,16?17,18

Sample description:

Compound Type Concentration
(4-Pyrimidin-5-ylphenyl)methanol Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
Show/Hide Spin System Matrix

Spin System Matrix

15 16 17 18 19 20 21 22 23
15 7.576 1.5 8.277 0 0 0 0 0 0
16 0 7.576 0 8.277 0 0 0 0 0
17 0 0 7.76 1.5 0 0 0 0 0
18 0 0 0 7.76 0 0 0 0 0
19 0 0 0 0 9.088 1.5 0 0 0
20 0 0 0 0 0 9.088 0 0 0
21 0 0 0 0 0 0 4.323 11.11 0
22 0 0 0 0 0 0 0 4.322 0
23 0 0 0 0 0 0 0 0 9.108

Spectra

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

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PPM Amplitude Peak Type
0.996124 standard
0.394984 standard
0.455288 standard
0.455294 standard
0.393065 standard
1.0 standard
0.5052 standard
0.749012 standard
0.090364 standard
0.680279 standard
0.680225 standard
0.0906061 standard
1.0 standard
0.818402 standard
0.147065 standard
0.586961 standard
0.586858 standard
0.147198 standard
1.0 standard
0.870267 standard
0.195438 standard
0.560824 standard
0.560637 standard
0.195468 standard
1.0 standard
0.889339 standard
0.215468 standard
0.552119 standard
0.552084 standard
0.215651 standard
1.0 standard
0.904938 standard
0.232392 standard
0.544761 standard
0.545232 standard
0.232626 standard
1.00002 standard
0.655739 standard
0.970453 standard
0.326323 standard
0.49904 standard
0.499801 standard
0.326352 standard
1.00005 standard
0.544491 standard
0.986176 standard
0.36022 standard
0.479747 standard
0.479001 standard
0.360807 standard
1.00001 standard
0.520536 standard
0.992208 standard
0.37678 standard
0.468171 standard
0.467642 standard
0.377277 standard
1.0 standard
0.511826 standard
0.99488 standard
0.387879 standard
0.459628 standard
0.460707 standard
0.387181 standard
1.0 standard
0.507491 standard
0.996152 standard
0.395047 standard
0.455256 standard
0.455279 standard
0.393192 standard
1.0 standard
0.505209 standard
0.997169 standard
0.398236 standard
0.453158 standard
0.451074 standard
0.398091 standard
1.0 standard
0.503801 standard
0.997709 standard
0.399817 standard
0.449325 standard
0.448695 standard
0.401636 standard
1.0 standard
0.503429 standard
0.997831 standard
0.403017 standard
0.44779 standard
0.445498 standard
0.40288 standard
1.0 standard
0.503022 standard
0.998489 standard
0.405815 standard
0.443714 standard
0.443754 standard
0.406459 standard
1.0 standard
0.502386 standard
0.998426 standard
0.407744 standard
0.441276 standard
0.443605 standard
0.407711 standard
1.0 standard
0.502113 standard
0.998644 standard
0.406528 standard
0.441514 standard
0.440618 standard
0.407312 standard
1.0 standard
0.501952 standard
0.999077 standard
0.416329 standard
0.435595 standard
0.432102 standard
0.417214 standard
1.0 standard
0.501032 standard
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