Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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6-Phenyl-2,3,4,5-tetrahydropyridazin-3-one

Simulation outputs:

InChI=1S/C10H10N2O/c13-10-7-6-9(11-12-10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.04778
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H10N2O/c13-10-7-6-9(11-12-10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
Note 1 19.20?21,22
Note 2 higher field
Note 3 contaminant @2.6ppm

Sample description:

Compound Type Concentration
6-Phenyl-2,3,4,5-tetrahydropyridazin-3-one 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

14 15 16 17 18 19 20 21 22
14 7.526 7.218 7.218 1.509 1.509 0 0 0 0
15 0 7.51 1.5 7.855 0 0 0 0 0
16 0 0 7.51 0 7.855 0 0 0 0
17 0 0 0 7.752 1.5 0 0 0 0
18 0 0 0 0 7.752 0 0 0 0
19 0 0 0 0 0 3.102 -14.0 9.488 9.488
20 0 0 0 0 0 0 3.102 9.488 9.488
21 0 0 0 0 0 0 0 2.657 -14.0
22 0 0 0 0 0 0 0 0 2.657

Spectra

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PPM Amplitude Peak Type
0.453564 standard
0.953005 standard
0.517904 standard
0.513061 standard
0.952972 standard
0.45356 standard
0.110645 standard
0.170954 standard
0.561428 standard
1.00008 standard
0.241104 standard
0.0612654 standard
0.0511967 standard
0.537307 standard
0.516727 standard
0.543738 standard
0.0500873 standard
0.113743 standard
0.433286 standard
0.502528 standard
0.502532 standard
0.433299 standard
0.113769 standard
0.0501201 standard
0.214028 standard
0.469656 standard
1.0 standard
0.762644 standard
0.643574 standard
0.0913501 standard
0.0969646 standard
0.132113 standard
0.148869 standard
0.493514 standard
0.442306 standard
0.491935 standard
0.491938 standard
0.44231 standard
0.493522 standard
0.148879 standard
0.132125 standard
0.0969793 standard
0.384954 standard
0.647565 standard
1.0 standard
0.543121 standard
0.352977 standard
0.22882 standard
0.164904 standard
0.134015 standard
0.159886 standard
0.221725 standard
0.523834 standard
0.434579 standard
0.465028 standard
0.465033 standard
0.434586 standard
0.524563 standard
0.22157 standard
0.159887 standard
0.13402 standard
0.480022 standard
0.725866 standard
1.00001 standard
0.527702 standard
0.415651 standard
0.274307 standard
0.210182 standard
0.150376 standard
0.172722 standard
0.260843 standard
0.54026 standard
0.434221 standard
0.457338 standard
0.45734 standard
0.434223 standard
0.540264 standard
0.260847 standard
0.172727 standard
0.150382 standard
0.513418 standard
0.751199 standard
1.0 standard
0.522029 standard
0.437026 standard
0.292556 standard
0.229602 standard
0.165771 standard
0.185193 standard
0.556653 standard
0.436884 standard
0.453815 standard
0.452634 standard
0.435454 standard
0.556647 standard
0.185196 standard
0.165775 standard
0.539799 standard
0.773808 standard
1.00001 standard
0.516247 standard
0.453917 standard
0.309093 standard
0.245599 standard
0.313349 standard
0.770377 standard
0.508844 standard
0.508857 standard
0.773216 standard
0.313388 standard
0.0481662 standard
0.655032 standard
0.958075 standard
1.00002 standard
0.52479 standard
0.540415 standard
0.423567 standard
0.340293 standard
0.37358 standard
0.84486 standard
0.500806 standard
0.504864 standard
0.849075 standard
0.37356 standard
0.059859 standard
0.582135 standard
0.576332 standard
1.00004 standard
0.916436 standard
0.507343 standard
0.470652 standard
0.453294 standard
0.364426 standard
0.429392 standard
0.9423 standard
0.531842 standard
0.531842 standard
0.9423 standard
0.429393 standard
0.0822611 standard
0.193631 standard
0.590616 standard
1.00007 standard
0.987048 standard
0.05028 standard
0.547848 standard
0.493793 standard
0.509124 standard
0.418311 standard
0.443522 standard
0.939859 standard
0.515522 standard
0.515522 standard
0.939859 standard
0.443522 standard
0.0952564 standard
0.173086 standard
0.565658 standard
1.00007 standard
0.254893 standard
0.0527433 standard
0.045032 standard
0.537131 standard
0.497667 standard
0.518995 standard
0.433535 standard
0.453447 standard
0.952567 standard
0.517771 standard
0.51293 standard
0.952533 standard
0.453442 standard
0.110592 standard
0.170714 standard
0.561579 standard
1.00007 standard
0.240709 standard
0.0612701 standard
0.0512423 standard
0.537723 standard
0.517047 standard
0.543385 standard
0.480422 standard
0.999963 standard
0.533987 standard
0.533992 standard
1.0 standard
0.485488 standard
0.132179 standard
0.18247 standard
0.595202 standard
0.902476 standard
0.260552 standard
0.0685906 standard
0.0603134 standard
0.563665 standard
0.546532 standard
0.590498 standard
0.489489 standard
1.00034 standard
0.526136 standard
0.526136 standard
1.00034 standard
0.489489 standard
0.140073 standard
0.186064 standard
0.59243 standard
0.852791 standard
0.265349 standard
0.0685023 standard
0.0630514 standard
0.565152 standard
0.553783 standard
0.60215 standard
0.487874 standard
1.00138 standard
0.523449 standard
0.523454 standard
1.00142 standard
0.493125 standard
0.191723 standard
0.604867 standard
0.829125 standard
0.272309 standard
0.0688361 standard
0.0663695 standard
0.565088 standard
0.559715 standard
0.612089 standard
0.489079 standard
1.0 standard
0.521354 standard
0.516263 standard
0.999997 standard
0.493901 standard
0.199593 standard
0.62073 standard
0.696428 standard
0.464816 standard
0.282808 standard
0.0711716 standard
0.0678926 standard
0.0711649 standard
0.559455 standard
0.560524 standard
0.620265 standard
0.48892 standard
1.0 standard
0.520194 standard
0.520194 standard
1.0 standard
0.48892 standard
0.202368 standard
0.623784 standard
0.653846 standard
0.417039 standard
0.287884 standard
0.0730176 standard
0.0687242 standard
0.0742292 standard
0.562678 standard
0.5627 standard
0.618414 standard
0.49063 standard
0.999947 standard
0.519064 standard
0.519071 standard
1.0 standard
0.496588 standard
0.208086 standard
0.630618 standard
0.636239 standard
0.354884 standard
0.390278 standard
0.159268 standard
0.291688 standard
0.0764024 standard
0.0695577 standard
0.0771963 standard
0.578313 standard
0.576829 standard
0.628763 standard
0.500947 standard
1.00381 standard
0.51074 standard
0.51075 standard
1.00388 standard
0.507102 standard
0.247618 standard
0.680695 standard
0.569797 standard
0.314244 standard
0.141946 standard
0.305419 standard
0.0915449 standard
0.585804 standard
0.638458 standard
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