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-Fluoro-2-methylquinolin-4-ol

Simulation outputs:

InChI=1S/C10H8FNO/c1-6-4-10(13)8-5-7(11)2-3-9(8)12-6/h2-5H,1H3,(H,12,13) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02256
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H8FNO/c1-6-4-10(13)8-5-7(11)2-3-9(8)12-6/h2-5H,1H3,(H,12,13)
Note 1 None
Additional coupling constants
Spin Coupling constant
17 8.270
18 4.600
20 9.364

Sample description:

Compound Type Concentration
6-Fluoro-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

14 15 16 17 18 19 20
14 2.521 -14.0 -14.0 0 0 0 0
15 0 2.521 -14.0 0 0 0 0
16 0 0 2.521 0 0 0 0
17 0 0 0 7.579 9.34 0 3.009
18 0 0 0 0 7.699 0 0
19 0 0 0 0 0 6.359 0
20 0 0 0 0 0 0 7.799

Spectra

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

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PPM Amplitude Peak Type
1.0 standard
0.444461 standard
0.05441 standard
0.0557973 standard
0.093715 standard
0.100181 standard
0.0677794 standard
0.064414 standard
0.119399 standard
0.122474 standard
0.107281 standard
0.102518 standard
0.123445 standard
0.124276 standard
0.125252 standard
0.1223 standard
1.0 standard
0.4448 standard
0.017554 standard
0.00901212 standard
0.19992 standard
0.199677 standard
0.294427 standard
0.121651 standard
0.013512 standard
1.0 standard
0.444602 standard
0.0216262 standard
0.0132931 standard
0.13649 standard
0.153986 standard
0.166097 standard
0.315341 standard
0.0518121 standard
0.127162 standard
1.0 standard
0.444564 standard
0.0253365 standard
0.0229185 standard
0.0685041 standard
0.116185 standard
0.174928 standard
0.179925 standard
0.173416 standard
0.144663 standard
0.0706912 standard
0.120966 standard
0.0963721 standard
1.0 standard
0.44451 standard
0.026523 standard
0.0252811 standard
0.069613 standard
0.109414 standard
0.0740021 standard
0.194264 standard
0.121713 standard
0.151025 standard
0.168469 standard
0.127777 standard
0.0734881 standard
0.12395 standard
0.102129 standard
1.0 standard
0.4445 standard
0.028205 standard
0.0275411 standard
0.0704674 standard
0.106259 standard
0.184955 standard
0.138969 standard
0.183193 standard
0.128804 standard
0.125567 standard
0.105157 standard
1.0 standard
0.444422 standard
0.039854 standard
0.0415751 standard
0.0782628 standard
0.0982433 standard
0.0704079 standard
0.0711636 standard
0.123367 standard
0.124294 standard
0.0854142 standard
0.0822908 standard
0.128341 standard
0.118054 standard
0.127247 standard
0.114591 standard
1.0 standard
0.444305 standard
0.0460474 standard
0.0481853 standard
0.084128 standard
0.0976891 standard
0.0679971 standard
0.066911 standard
0.120986 standard
0.123165 standard
0.0951619 standard
0.0900734 standard
0.125825 standard
0.120601 standard
0.126916 standard
0.118131 standard
1.0 standard
0.444476 standard
0.0502194 standard
0.0517003 standard
0.0890581 standard
0.098732 standard
0.0675908 standard
0.0658904 standard
0.120162 standard
0.12276 standard
0.100817 standard
0.0958662 standard
0.124849 standard
0.122359 standard
0.126368 standard
0.120173 standard
1.0 standard
0.444486 standard
0.0528591 standard
0.0540494 standard
0.0921625 standard
0.0973212 standard
0.0674774 standard
0.0649203 standard
0.119653 standard
0.122561 standard
0.10465 standard
0.0997366 standard
0.124 standard
0.123669 standard
0.125706 standard
0.121649 standard
1.0 standard
0.444461 standard
0.05441 standard
0.0557973 standard
0.0937191 standard
0.100185 standard
0.0677793 standard
0.0644149 standard
0.1194 standard
0.122474 standard
0.107281 standard
0.102518 standard
0.123446 standard
0.124277 standard
0.125253 standard
0.122301 standard
1.0 standard
0.444451 standard
0.0557292 standard
0.0569399 standard
0.0943016 standard
0.0998995 standard
0.0675113 standard
0.0642584 standard
0.119272 standard
0.12254 standard
0.109419 standard
0.104647 standard
0.123381 standard
0.124994 standard
0.125228 standard
0.12309 standard
1.0 standard
0.444446 standard
0.0569777 standard
0.0581497 standard
0.0977733 standard
0.0987742 standard
0.0679746 standard
0.0643465 standard
0.119189 standard
0.122517 standard
0.110208 standard
0.105457 standard
0.124598 standard
0.126483 standard
0.126469 standard
0.12457 standard
1.0 standard
0.444322 standard
0.0572337 standard
0.0585507 standard
0.0965643 standard
0.0993574 standard
0.0679559 standard
0.0643472 standard
0.119093 standard
0.122383 standard
0.110689 standard
0.106107 standard
0.124303 standard
0.126168 standard
0.126211 standard
0.124225 standard
1.0 standard
0.444445 standard
0.0581458 standard
0.0594742 standard
0.0993578 standard
0.0994973 standard
0.0677104 standard
0.0642497 standard
0.118955 standard
0.122319 standard
0.111904 standard
0.107394 standard
0.124151 standard
0.12609 standard
0.126082 standard
0.124133 standard
1.0 standard
0.444445 standard
0.0585065 standard
0.0598267 standard
0.0988032 standard
0.0988024 standard
0.0676671 standard
0.0642664 standard
0.118911 standard
0.122373 standard
0.112516 standard
0.107934 standard
0.124272 standard
0.126201 standard
0.126194 standard
0.124258 standard
1.0 standard
0.444445 standard
0.0585841 standard
0.0600832 standard
0.0989328 standard
0.101383 standard
0.0677579 standard
0.0643913 standard
0.118865 standard
0.122368 standard
0.112987 standard
0.108414 standard
0.12455 standard
0.126433 standard
0.126427 standard
0.124539 standard
1.0 standard
0.444445 standard
0.0597572 standard
0.0614347 standard
0.0982944 standard
0.100037 standard
0.0674092 standard
0.0642692 standard
0.118641 standard
0.122257 standard
0.114519 standard
0.110087 standard
0.123683 standard
0.126069 standard
0.125623 standard
0.124147 standard
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