Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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3-Chloro-4-(pyridin-3-yl)-1,2,5-thiadiazole

Simulation outputs:

InChI=1S/C7H4ClN3S/c8-7-6(10-12-11-7)5-2-1-3-9-4-5/h1-4H Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.04605
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H4ClN3S/c8-7-6(10-12-11-7)5-2-1-3-9-4-5/h1-4H
Note 1 None

Sample description:

Compound Type Concentration
3-Chloro-4-(pyridin-3-yl)-1,2,5-thiadiazole 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
13 7.645 8.966 4.919 0
14 0 8.411 2.061 2.061
15 0 0 8.682 0.587
16 0 0 0 9.052

Spectra

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

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PPM Amplitude Peak Type
0.461864 standard
0.48477 standard
0.485104 standard
0.462342 standard
0.327649 standard
0.53259 standard
0.343891 standard
0.343896 standard
0.532598 standard
0.32766 standard
0.525786 standard
0.558478 standard
0.55429 standard
0.520092 standard
1.00001 standard
0.987348 standard
0.294003 standard
0.370331 standard
0.514857 standard
0.629181 standard
0.645112 standard
0.489714 standard
0.470458 standard
0.822652 standard
0.57212 standard
0.555398 standard
0.421934 standard
1.0 standard
0.915015 standard
0.344697 standard
0.414052 standard
0.513398 standard
0.577064 standard
0.615482 standard
0.437801 standard
0.262759 standard
0.437174 standard
0.319317 standard
0.602709 standard
0.546461 standard
0.551035 standard
0.448757 standard
1.0 standard
0.93858 standard
0.373967 standard
0.436207 standard
0.511844 standard
0.551512 standard
0.34579 standard
0.600228 standard
0.414323 standard
0.278507 standard
0.458199 standard
0.31352 standard
0.577886 standard
0.551821 standard
0.55403 standard
0.464415 standard
1.0 standard
0.953739 standard
0.381488 standard
0.440294 standard
0.507444 standard
0.539217 standard
0.342197 standard
0.590293 standard
0.404083 standard
0.283133 standard
0.463681 standard
0.312676 standard
0.570723 standard
0.550997 standard
0.553277 standard
0.471733 standard
1.0 standard
0.957997 standard
0.389212 standard
0.445469 standard
0.505898 standard
0.531541 standard
0.341982 standard
0.585083 standard
0.397259 standard
0.287861 standard
0.470029 standard
0.313363 standard
0.565552 standard
0.550764 standard
0.553594 standard
0.476547 standard
1.0 standard
0.962284 standard
0.431013 standard
0.473163 standard
0.504172 standard
0.504147 standard
0.344409 standard
0.567266 standard
0.36961 standard
0.320956 standard
0.507637 standard
0.320991 standard
0.552245 standard
0.560561 standard
0.561509 standard
0.506462 standard
1.00001 standard
0.997831 standard
0.448319 standard
0.4717 standard
0.505015 standard
0.483452 standard
0.340164 standard
0.556646 standard
0.361329 standard
0.327663 standard
0.515858 standard
0.322832 standard
0.534897 standard
0.55346 standard
0.566272 standard
0.520752 standard
0.993541 standard
1.00001 standard
0.454845 standard
0.478422 standard
0.503536 standard
0.481332 standard
0.342778 standard
0.553849 standard
0.354007 standard
0.336129 standard
0.523733 standard
0.324237 standard
0.528732 standard
0.562852 standard
0.562849 standard
0.528722 standard
1.00002 standard
1.00002 standard
0.452926 standard
0.475991 standard
0.4959 standard
0.473909 standard
0.335798 standard
0.545653 standard
0.351111 standard
0.332918 standard
0.521679 standard
0.325387 standard
0.521713 standard
0.556595 standard
0.556593 standard
0.521708 standard
0.989546 standard
1.00016 standard
0.461862 standard
0.484769 standard
0.485102 standard
0.462339 standard
0.32765 standard
0.532589 standard
0.343892 standard
0.343897 standard
0.532597 standard
0.327661 standard
0.525788 standard
0.55848 standard
0.554292 standard
0.520093 standard
1.00001 standard
0.987349 standard
0.462961 standard
0.486098 standard
0.486098 standard
0.462961 standard
0.334544 standard
0.533965 standard
0.339875 standard
0.345578 standard
0.534099 standard
0.328446 standard
0.524311 standard
0.559262 standard
0.562421 standard
0.521203 standard
1.00021 standard
0.985121 standard
0.469741 standard
0.493314 standard
0.493314 standard
0.469741 standard
0.336463 standard
0.541137 standard
0.347844 standard
0.344328 standard
0.539263 standard
0.332605 standard
0.528407 standard
0.562709 standard
0.573292 standard
0.531002 standard
1.00013 standard
1.00013 standard
0.465189 standard
0.488203 standard
0.488203 standard
0.465189 standard
0.331422 standard
0.535479 standard
0.34284 standard
0.342842 standard
0.535483 standard
0.331427 standard
0.528463 standard
0.562859 standard
0.562858 standard
0.528461 standard
1.00056 standard
1.00056 standard
0.465247 standard
0.48759 standard
0.487591 standard
0.465247 standard
0.331767 standard
0.533223 standard
0.336479 standard
0.343795 standard
0.53617 standard
0.33241 standard
0.528065 standard
0.553089 standard
0.55715 standard
0.524103 standard
1.0005 standard
0.981108 standard
0.466043 standard
0.489213 standard
0.489733 standard
0.466793 standard
0.331544 standard
0.536563 standard
0.3432 standard
0.343202 standard
0.536565 standard
0.331546 standard
0.528398 standard
0.562984 standard
0.555755 standard
0.534259 standard
1.00039 standard
1.00039 standard
0.4694 standard
0.492533 standard
0.493097 standard
0.470209 standard
0.342472 standard
0.542659 standard
0.344796 standard
0.344204 standard
0.539296 standard
0.332662 standard
0.528627 standard
0.563091 standard
0.570438 standard
0.538586 standard
1.00037 standard
1.00037 standard
0.471064 standard
0.495205 standard
0.495914 standard
0.472094 standard
0.336238 standard
0.543369 standard
0.348089 standard
0.34809 standard
0.543369 standard
0.336239 standard
0.538784 standard
0.573269 standard
0.560628 standard
0.528574 standard
1.00001 standard
1.00001 standard
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