6-Fluoro-2-methylquinolin-4-ol
Simulation outputs:
|
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 |
|
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 |
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 |
|---|---|---|
| 2.52121 | 1.0 | standard |
| 6.35932 | 0.444461 | standard |
| 7.56156 | 0.05441 | standard |
| 7.56655 | 0.0557973 | standard |
| 7.5768 | 0.093715 | standard |
| 7.5809 | 0.100181 | standard |
| 7.59091 | 0.0677794 | standard |
| 7.59576 | 0.064414 | standard |
| 7.68807 | 0.119399 | standard |
| 7.69573 | 0.122474 | standard |
| 7.70363 | 0.107281 | standard |
| 7.71127 | 0.102518 | standard |
| 7.78869 | 0.123445 | standard |
| 7.7936 | 0.124276 | standard |
| 7.80428 | 0.125252 | standard |
| 7.80919 | 0.1223 | standard |
| 2.52121 | 1.0 | standard |
| 6.35932 | 0.4448 | standard |
| 7.25885 | 0.017554 | standard |
| 7.39141 | 0.00901212 | standard |
| 7.54921 | 0.19992 | standard |
| 7.58621 | 0.199677 | standard |
| 7.703 | 0.294427 | standard |
| 7.88615 | 0.121651 | standard |
| 8.02714 | 0.013512 | standard |
| 2.52121 | 1.0 | standard |
| 6.35932 | 0.444602 | standard |
| 7.37306 | 0.0216262 | standard |
| 7.41948 | 0.0132931 | standard |
| 7.56846 | 0.13649 | standard |
| 7.599 | 0.153986 | standard |
| 7.62055 | 0.166097 | standard |
| 7.70322 | 0.315341 | standard |
| 7.80115 | 0.0518121 | standard |
| 7.85907 | 0.127162 | standard |
| 2.52121 | 1.0 | standard |
| 6.35932 | 0.444564 | standard |
| 7.4284 | 0.0253365 | standard |
| 7.46183 | 0.0229185 | standard |
| 7.54703 | 0.0685041 | standard |
| 7.57413 | 0.116185 | standard |
| 7.63792 | 0.174928 | standard |
| 7.69141 | 0.179925 | standard |
| 7.72292 | 0.173416 | standard |
| 7.75471 | 0.144663 | standard |
| 7.80688 | 0.0706912 | standard |
| 7.84335 | 0.120966 | standard |
| 7.87607 | 0.0963721 | standard |
| 2.52121 | 1.0 | standard |
| 6.35932 | 0.44451 | standard |
| 7.4468 | 0.026523 | standard |
| 7.47648 | 0.0252811 | standard |
| 7.55174 | 0.069613 | standard |
| 7.57624 | 0.109414 | standard |
| 7.59891 | 0.0740021 | standard |
| 7.64138 | 0.194264 | standard |
| 7.6724 | 0.121713 | standard |
| 7.69207 | 0.151025 | standard |
| 7.73619 | 0.168469 | standard |
| 7.76164 | 0.127777 | standard |
| 7.79338 | 0.0734881 | standard |
| 7.83787 | 0.12395 | standard |
| 7.86711 | 0.102129 | standard |
| 2.52121 | 1.0 | standard |
| 6.35932 | 0.4445 | standard |
| 7.46118 | 0.028205 | standard |
| 7.48814 | 0.0275411 | standard |
| 7.55556 | 0.0704674 | standard |
| 7.57788 | 0.106259 | standard |
| 7.64451 | 0.184955 | standard |
| 7.69177 | 0.138969 | standard |
| 7.7395 | 0.183193 | standard |
| 7.76667 | 0.128804 | standard |
| 7.83355 | 0.125567 | standard |
| 7.86023 | 0.105157 | standard |
| 2.52121 | 1.0 | standard |
| 6.35932 | 0.444422 | standard |
| 7.5235 | 0.039854 | standard |
| 7.53777 | 0.0415751 | standard |
| 7.56985 | 0.0782628 | standard |
| 7.58242 | 0.0982433 | standard |
| 7.61153 | 0.0704079 | standard |
| 7.6257 | 0.0711636 | standard |
| 7.66865 | 0.123367 | standard |
| 7.69174 | 0.124294 | standard |
| 7.71537 | 0.0854142 | standard |
| 7.73824 | 0.0822908 | standard |
| 7.76871 | 0.128341 | standard |
| 7.78282 | 0.118054 | standard |
| 7.8154 | 0.127247 | standard |
| 7.82971 | 0.114591 | standard |
| 2.52121 | 1.0 | standard |
| 6.35932 | 0.444305 | standard |
| 7.54293 | 0.0460474 | standard |
| 7.5527 | 0.0481853 | standard |
| 7.57366 | 0.084128 | standard |
| 7.58191 | 0.0976891 | standard |
| 7.60163 | 0.0679971 | standard |
| 7.61132 | 0.066911 | standard |
| 7.67787 | 0.120986 | standard |
| 7.69323 | 0.123165 | standard |
| 7.70903 | 0.0951619 | standard |
| 7.72428 | 0.0900734 | standard |
| 7.77862 | 0.125825 | standard |
| 7.78824 | 0.120601 | standard |
| 7.80977 | 0.126916 | standard |
| 7.81948 | 0.118131 | standard |
| 2.52121 | 1.0 | standard |
| 6.35932 | 0.444476 | standard |
| 7.55239 | 0.0502194 | standard |
| 7.55973 | 0.0517003 | standard |
| 7.57528 | 0.0890581 | standard |
| 7.58137 | 0.098732 | standard |
| 7.59637 | 0.0675908 | standard |
| 7.60364 | 0.0658904 | standard |
| 7.68282 | 0.120162 | standard |
| 7.69433 | 0.12276 | standard |
| 7.70623 | 0.100817 | standard |
| 7.71768 | 0.0958662 | standard |
| 7.78368 | 0.124849 | standard |
| 7.79095 | 0.122359 | standard |
| 7.80705 | 0.126368 | standard |
| 7.81436 | 0.120173 | standard |
| 2.52121 | 1.0 | standard |
| 6.35932 | 0.444486 | standard |
| 7.55791 | 0.0528591 | standard |
| 7.56378 | 0.0540494 | standard |
| 7.57618 | 0.0921625 | standard |
| 7.58091 | 0.0973212 | standard |
| 7.59309 | 0.0674774 | standard |
| 7.59901 | 0.0649203 | standard |
| 7.68596 | 0.119653 | standard |
| 7.69516 | 0.122561 | standard |
| 7.7046 | 0.10465 | standard |
| 7.71376 | 0.0997366 | standard |
| 7.78669 | 0.124 | standard |
| 7.79252 | 0.123669 | standard |
| 7.8054 | 0.125706 | standard |
| 7.81124 | 0.121649 | standard |
| 2.52121 | 1.0 | standard |
| 6.35932 | 0.444461 | standard |
| 7.56156 | 0.05441 | standard |
| 7.56655 | 0.0557973 | standard |
| 7.5768 | 0.0937191 | standard |
| 7.5809 | 0.100185 | standard |
| 7.59091 | 0.0677793 | standard |
| 7.59576 | 0.0644149 | standard |
| 7.68807 | 0.1194 | standard |
| 7.69573 | 0.122474 | standard |
| 7.70363 | 0.107281 | standard |
| 7.71127 | 0.102518 | standard |
| 7.78869 | 0.123446 | standard |
| 7.79359 | 0.124277 | standard |
| 7.80428 | 0.125253 | standard |
| 7.80919 | 0.122301 | standard |
| 2.52121 | 1.0 | standard |
| 6.35932 | 0.444451 | standard |
| 7.56413 | 0.0557292 | standard |
| 7.56843 | 0.0569399 | standard |
| 7.57724 | 0.0943016 | standard |
| 7.5807 | 0.0998995 | standard |
| 7.58932 | 0.0675113 | standard |
| 7.5935 | 0.0642584 | standard |
| 7.68961 | 0.119272 | standard |
| 7.69617 | 0.12254 | standard |
| 7.70289 | 0.109419 | standard |
| 7.70944 | 0.104647 | standard |
| 7.79019 | 0.123381 | standard |
| 7.79437 | 0.124994 | standard |
| 7.80356 | 0.125228 | standard |
| 7.80774 | 0.12309 | standard |
| 2.52121 | 1.0 | standard |
| 6.35932 | 0.444446 | standard |
| 7.56521 | 0.0569777 | standard |
| 7.56912 | 0.0581497 | standard |
| 7.5773 | 0.0977733 | standard |
| 7.58049 | 0.0987742 | standard |
| 7.58863 | 0.0679746 | standard |
| 7.59261 | 0.0643465 | standard |
| 7.69022 | 0.119189 | standard |
| 7.69635 | 0.122517 | standard |
| 7.70261 | 0.110208 | standard |
| 7.70872 | 0.105457 | standard |
| 7.79073 | 0.124598 | standard |
| 7.79462 | 0.126483 | standard |
| 7.80321 | 0.126469 | standard |
| 7.8071 | 0.12457 | standard |
| 2.52121 | 1.0 | standard |
| 6.35932 | 0.444322 | standard |
| 7.56605 | 0.0572337 | standard |
| 7.56977 | 0.0585507 | standard |
| 7.57751 | 0.0965643 | standard |
| 7.58042 | 0.0993574 | standard |
| 7.58808 | 0.0679559 | standard |
| 7.59177 | 0.0643472 | standard |
| 7.69071 | 0.119093 | standard |
| 7.69646 | 0.122383 | standard |
| 7.70241 | 0.110689 | standard |
| 7.70814 | 0.106107 | standard |
| 7.79122 | 0.124303 | standard |
| 7.79491 | 0.126168 | standard |
| 7.80291 | 0.126211 | standard |
| 7.80661 | 0.124225 | standard |
| 2.52121 | 1.0 | standard |
| 6.35932 | 0.444445 | standard |
| 7.56762 | 0.0581458 | standard |
| 7.57084 | 0.0594742 | standard |
| 7.57766 | 0.0993578 | standard |
| 7.5803 | 0.0994973 | standard |
| 7.58711 | 0.0677104 | standard |
| 7.59041 | 0.0642497 | standard |
| 7.69163 | 0.118955 | standard |
| 7.69673 | 0.122319 | standard |
| 7.70203 | 0.111904 | standard |
| 7.70713 | 0.107394 | standard |
| 7.79206 | 0.124151 | standard |
| 7.79537 | 0.12609 | standard |
| 7.80246 | 0.126082 | standard |
| 7.80577 | 0.124133 | standard |
| 2.52121 | 1.0 | standard |
| 6.35932 | 0.444445 | standard |
| 7.56825 | 0.0585065 | standard |
| 7.57128 | 0.0598267 | standard |
| 7.57785 | 0.0988032 | standard |
| 7.5802 | 0.0988024 | standard |
| 7.58677 | 0.0676671 | standard |
| 7.58988 | 0.0642664 | standard |
| 7.69206 | 0.118911 | standard |
| 7.69689 | 0.122373 | standard |
| 7.70187 | 0.112516 | standard |
| 7.7067 | 0.107934 | standard |
| 7.79243 | 0.124272 | standard |
| 7.79555 | 0.126201 | standard |
| 7.80228 | 0.126194 | standard |
| 7.8054 | 0.124258 | standard |
| 2.52121 | 1.0 | standard |
| 6.35932 | 0.444445 | standard |
| 7.56877 | 0.0585841 | standard |
| 7.5717 | 0.0600832 | standard |
| 7.57786 | 0.0989328 | standard |
| 7.58024 | 0.101383 | standard |
| 7.58635 | 0.0677579 | standard |
| 7.58926 | 0.0643913 | standard |
| 7.69238 | 0.118865 | standard |
| 7.69697 | 0.122368 | standard |
| 7.70169 | 0.112987 | standard |
| 7.70628 | 0.108414 | standard |
| 7.79278 | 0.12455 | standard |
| 7.79569 | 0.126433 | standard |
| 7.80214 | 0.126427 | standard |
| 7.80505 | 0.124539 | standard |
| 2.52121 | 1.0 | standard |
| 6.35932 | 0.444445 | standard |
| 7.5712 | 0.0597572 | standard |
| 7.57345 | 0.0614347 | standard |
| 7.57831 | 0.0982944 | standard |
| 7.57996 | 0.100037 | standard |
| 7.5848 | 0.0674092 | standard |
| 7.58703 | 0.0642692 | standard |
| 7.6939 | 0.118641 | standard |
| 7.69743 | 0.122257 | standard |
| 7.70108 | 0.114519 | standard |
| 7.70461 | 0.110087 | standard |
| 7.7942 | 0.123683 | standard |
| 7.79648 | 0.126069 | standard |
| 7.8014 | 0.125623 | standard |
| 7.80368 | 0.124147 | standard |