Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

6,8-Difluoro-2-methylquinolin-4-ol

Simulation outputs:

InChI=1S/C10H7F2NO/c1-5-2-9(14)7-3-6(11)4-8(12)10(7)13-5/h2-4H,1H3,(H,13,14) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01895
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H7F2NO/c1-5-2-9(14)7-3-6(11)4-8(12)10(7)13-5/h2-4H,1H3,(H,13,14)
Note 1 None
Additional coupling constants
Spin Coupling constant
19 9.279
20 10.893
20 8.423

Sample description:

Compound Type Concentration
6,8-Difluoro-2-methylquinolin-4-ol 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
15 2.542 -14.0 -14.0 0 0 0
16 0 2.542 -14.0 0 0 0
17 0 0 2.542 0 0 0
18 0 0 0 6.377 0 0
19 0 0 0 0 7.639 2.72
20 0 0 0 0 0 7.475

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.4445 standard
0.063291 standard
0.0655886 standard
0.0744755 standard
0.124265 standard
0.0747083 standard
0.0651334 standard
0.0639146 standard
0.12531 standard
0.12598 standard
0.126875 standard
0.124153 standard
1.0 standard
0.444793 standard
0.0474131 standard
0.064676 standard
0.0801571 standard
0.188988 standard
0.124845 standard
0.171262 standard
0.105103 standard
0.00386113 standard
1.0 standard
0.44455 standard
0.051923 standard
0.064433 standard
0.074687 standard
0.123565 standard
0.146547 standard
0.137073 standard
0.088638 standard
0.132085 standard
0.104107 standard
0.00372512 standard
1.0 standard
0.444387 standard
0.0545773 standard
0.064559 standard
0.0724591 standard
0.119032 standard
0.08094 standard
0.162236 standard
0.155129 standard
0.125798 standard
0.107914 standard
0.00373012 standard
1.0 standard
0.444513 standard
0.05553 standard
0.064676 standard
0.072351 standard
0.118694 standard
0.0754089 standard
0.171451 standard
0.162885 standard
0.125418 standard
0.109555 standard
0.00378012 standard
1.0 standard
0.44447 standard
0.0563381 standard
0.0647811 standard
0.072373 standard
0.118955 standard
0.0735588 standard
0.183379 standard
0.126947 standard
0.12529 standard
0.110972 standard
0.00381212 standard
1.0 standard
0.444281 standard
0.0601371 standard
0.065314 standard
0.0733709 standard
0.121743 standard
0.0731223 standard
0.0631373 standard
0.0650916 standard
0.126123 standard
0.121316 standard
0.126082 standard
0.11801 standard
1.0 standard
0.444448 standard
0.0614381 standard
0.0654986 standard
0.073936 standard
0.122753 standard
0.0736566 standard
0.0638124 standard
0.0644106 standard
0.125833 standard
0.123297 standard
0.126527 standard
0.120614 standard
1.0 standard
0.444237 standard
0.0622312 standard
0.0655942 standard
0.0742787 standard
0.123487 standard
0.0740668 standard
0.0643801 standard
0.0642465 standard
0.125661 standard
0.124506 standard
0.126683 standard
0.122142 standard
1.0 standard
0.444427 standard
0.063134 standard
0.0657938 standard
0.0746735 standard
0.124972 standard
0.0746981 standard
0.0650393 standard
0.0643145 standard
0.126018 standard
0.125863 standard
0.12729 standard
0.123879 standard
1.0 standard
0.444449 standard
0.0633066 standard
0.0655883 standard
0.0744935 standard
0.12428 standard
0.0747083 standard
0.065149 standard
0.0639145 standard
0.125309 standard
0.12601 standard
0.126875 standard
0.124184 standard
1.0 standard
0.444263 standard
0.0636515 standard
0.0656728 standard
0.0748381 standard
0.124995 standard
0.0748537 standard
0.0654495 standard
0.0640023 standard
0.125517 standard
0.126728 standard
0.127088 standard
0.12495 standard
1.0 standard
0.444408 standard
0.0635441 standard
0.0655607 standard
0.0747238 standard
0.124304 standard
0.0746872 standard
0.0653832 standard
0.0638399 standard
0.125195 standard
0.126477 standard
0.126806 standard
0.124665 standard
1.0 standard
0.444377 standard
0.0638452 standard
0.0657794 standard
0.0750316 standard
0.125371 standard
0.0749961 standard
0.0656262 standard
0.0641027 standard
0.125717 standard
0.127009 standard
0.127294 standard
0.125257 standard
1.0 standard
0.444386 standard
0.0643235 standard
0.0661083 standard
0.0754569 standard
0.125353 standard
0.075432 standard
0.0661364 standard
0.0643066 standard
0.126164 standard
0.127925 standard
0.127908 standard
0.126176 standard
1.0 standard
0.444104 standard
0.0644123 standard
0.0662408 standard
0.0755473 standard
0.125981 standard
0.0756053 standard
0.0661947 standard
0.0644693 standard
0.126446 standard
0.128112 standard
0.128146 standard
0.126406 standard
1.0 standard
0.44439 standard
0.064717 standard
0.0664543 standard
0.0758714 standard
0.126992 standard
0.0758892 standard
0.0664432 standard
0.064737 standard
0.126981 standard
0.128656 standard
0.128655 standard
0.126979 standard
1.0 standard
0.444428 standard
0.0645825 standard
0.066337 standard
0.0757426 standard
0.126482 standard
0.0757426 standard
0.066339 standard
0.0645838 standard
0.1267 standard
0.128376 standard
0.12839 standard
0.126684 standard
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