Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

3-Isoquinolinecarbonitrile

Simulation outputs:

InChI=1S/C10H6N2/c11-6-10-5-8-3-1-2-4-9(8)7-12-10/h1-5,7H Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01480
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H6N2/c11-6-10-5-8-3-1-2-4-9(8)7-12-10/h1-5,7H
Note 1 Aliphatic region not clean
Note 2 17?18
Note 3 15?16
Note 4 13?14

Sample description:

Compound Type Concentration
3-Isoquinolinecarbonitrile 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

13 14 15 16 17 18
13 7.935 7.206 8.746 0 0 0
14 0 7.986 0 8.573 0 0
15 0 0 8.104 0 0 0
16 0 0 0 8.244 0 0
17 0 0 0 0 8.44 0
18 0 0 0 0 0 8.487

Spectra

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

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PPM Amplitude Peak Type
0.189311 standard
0.35314 standard
0.348401 standard
0.312378 standard
0.396881 standard
0.222096 standard
0.547248 standard
0.464119 standard
0.530029 standard
0.475016 standard
1.0 standard
0.999965 standard
0.100152 standard
0.139735 standard
1.0 standard
0.427439 standard
0.14527 standard
0.140908 standard
0.155732 standard
0.828837 standard
0.816771 standard
0.0404631 standard
0.202069 standard
0.27794 standard
0.433372 standard
0.796838 standard
0.794774 standard
0.769333 standard
0.336479 standard
0.447595 standard
0.191915 standard
0.155901 standard
0.176988 standard
1.0 standard
0.995334 standard
0.048221 standard
0.255076 standard
0.417554 standard
0.689287 standard
0.636075 standard
0.624502 standard
0.245409 standard
0.441104 standard
0.214426 standard
0.201451 standard
0.066175 standard
1.0 standard
0.997817 standard
0.0526172 standard
0.268789 standard
0.444016 standard
0.651775 standard
0.57027 standard
0.629969 standard
0.213996 standard
0.253762 standard
0.429453 standard
0.201015 standard
0.216073 standard
0.057752 standard
1.00001 standard
0.998332 standard
0.0569993 standard
0.280182 standard
0.478796 standard
0.580041 standard
0.540095 standard
0.557068 standard
0.181034 standard
0.175952 standard
0.22867 standard
0.421805 standard
0.181693 standard
0.231382 standard
0.053082 standard
1.0 standard
0.998668 standard
0.103703 standard
0.313965 standard
0.627281 standard
0.426797 standard
0.1813 standard
0.0577361 standard
0.475887 standard
0.297416 standard
0.0291828 standard
0.0445757 standard
0.447226 standard
0.331573 standard
0.0274601 standard
1.0 standard
0.999684 standard
0.137917 standard
0.349766 standard
0.476915 standard
0.430624 standard
0.414124 standard
0.192409 standard
0.0192775 standard
0.524501 standard
0.38297 standard
0.0117981 standard
0.0161122 standard
0.503162 standard
0.411455 standard
0.011314 standard
1.0 standard
0.99986 standard
0.161595 standard
0.353428 standard
0.394252 standard
0.340688 standard
0.405688 standard
0.204626 standard
0.00825833 standard
0.548537 standard
0.427589 standard
0.525961 standard
0.450682 standard
1.0 standard
0.999922 standard
0.177698 standard
0.353322 standard
0.367342 standard
0.324852 standard
0.40153 standard
0.213785 standard
0.550797 standard
0.449518 standard
0.529343 standard
0.466562 standard
1.0 standard
0.99995 standard
0.18931 standard
0.353142 standard
0.348403 standard
0.31238 standard
0.396884 standard
0.222096 standard
0.54725 standard
0.464119 standard
0.530029 standard
0.475016 standard
1.0 standard
0.999965 standard
0.19826 standard
0.354944 standard
0.33475 standard
0.304829 standard
0.390204 standard
0.226714 standard
0.543504 standard
0.469897 standard
0.526499 standard
0.48053 standard
1.0 standard
0.999974 standard
0.201899 standard
0.350244 standard
0.315901 standard
0.330102 standard
0.301138 standard
0.38717 standard
0.228465 standard
0.53955 standard
0.47358 standard
0.524972 standard
0.482001 standard
1.0 standard
0.999978 standard
0.204889 standard
0.35474 standard
0.325149 standard
0.297928 standard
0.388212 standard
0.230034 standard
0.538569 standard
0.475456 standard
0.525026 standard
0.48459 standard
1.0 standard
0.99998 standard
0.210127 standard
0.351085 standard
0.323355 standard
0.316973 standard
0.292711 standard
0.379825 standard
0.233169 standard
0.53565 standard
0.478382 standard
0.523873 standard
0.486807 standard
1.0 standard
0.999984 standard
0.212962 standard
0.348801 standard
0.32085 standard
0.313488 standard
0.290755 standard
0.38036 standard
0.234337 standard
0.532953 standard
0.479692 standard
0.522177 standard
0.488008 standard
1.0 standard
0.999986 standard
0.214495 standard
0.350099 standard
0.324099 standard
0.311136 standard
0.289489 standard
0.378194 standard
0.234882 standard
0.531343 standard
0.480716 standard
0.52099 standard
0.488531 standard
1.0 standard
0.999987 standard
0.223579 standard
0.344758 standard
0.323354 standard
0.29831 standard
0.280547 standard
0.372451 standard
0.240318 standard
0.526479 standard
0.487336 standard
0.518918 standard
0.493813 standard
1.0 standard
0.999993 standard
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