Methyl 2-[(2-methyl-4-quinolyl)thio]acetate
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04711 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C13H13NO2S/c1-9-7-12(17-8-13(15)16-2)10-5-3-4-6-11(10)14-9/h3-7H,8H2,1-2H3 | |
| Note 1 | 29,30 missing (saturated?) | |
| Note 2 | 18,19,20?21,22,23 | |
| Note 3 | 26?27 | |
| Note 4 | 24?25 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Methyl 2-[(2-methyl-4-quinolyl)thio]acetate | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 18 | 2.033 | 7.93 | 7.93 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 2.026 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 2.026 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 3.743 | 5.59 | 5.59 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 3.744 | 5.59 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 3.739 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 5.558 | 6.81 | 6.55 | 1.5 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.14 | 1.5 | 6.55 | 0 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.827 | 0.5 | 0.5 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.65 | 0 | 0 | 0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.182 | 0 | 0 |
| 29 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.698 | 16.8 |
| 30 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.698 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.65977 | 1.0 | standard |
| 3.69815 | 0.668008 | standard |
| 3.7658 | 0.999997 | standard |
| 7.31092 | 0.33336 | standard |
| 7.6435 | 0.0759743 | standard |
| 7.65731 | 0.161981 | standard |
| 7.67106 | 0.097075 | standard |
| 7.82352 | 0.0898161 | standard |
| 7.83723 | 0.163043 | standard |
| 7.85103 | 0.0830367 | standard |
| 7.92865 | 0.177441 | standard |
| 7.94214 | 0.161493 | standard |
| 8.18505 | 0.175319 | standard |
| 8.19848 | 0.162731 | standard |
| 2.65977 | 0.92571 | standard |
| 3.69972 | 0.731322 | standard |
| 3.76513 | 1.0 | standard |
| 7.31096 | 0.313176 | standard |
| 7.55447 | 0.0416871 | standard |
| 7.71912 | 0.182588 | standard |
| 7.77898 | 0.173871 | standard |
| 7.86232 | 0.341803 | standard |
| 7.9902 | 0.112639 | standard |
| 8.11641 | 0.169905 | standard |
| 8.20335 | 0.0590672 | standard |
| 8.26544 | 0.0549241 | standard |
| 2.65977 | 0.962909 | standard |
| 3.69849 | 0.698273 | standard |
| 3.76565 | 1.00001 | standard |
| 7.31092 | 0.323777 | standard |
| 7.49416 | 0.0254651 | standard |
| 7.6181 | 0.070976 | standard |
| 7.74074 | 0.20314 | standard |
| 7.84836 | 0.194057 | standard |
| 7.8831 | 0.208343 | standard |
| 7.95862 | 0.096945 | standard |
| 7.99436 | 0.0685531 | standard |
| 8.0257 | 0.0860825 | standard |
| 8.13967 | 0.15555 | standard |
| 8.26385 | 0.0820693 | standard |
| 8.38258 | 0.00508813 | standard |
| 2.65977 | 0.978467 | standard |
| 3.69827 | 0.685049 | standard |
| 3.76575 | 1.00002 | standard |
| 7.31092 | 0.327446 | standard |
| 7.53691 | 0.0337503 | standard |
| 7.63563 | 0.105144 | standard |
| 7.73729 | 0.188252 | standard |
| 7.84222 | 0.167662 | standard |
| 7.89563 | 0.198334 | standard |
| 7.93609 | 0.097921 | standard |
| 7.99527 | 0.0980963 | standard |
| 8.15106 | 0.174676 | standard |
| 8.24544 | 0.106941 | standard |
| 2.65977 | 0.982282 | standard |
| 3.69823 | 0.681998 | standard |
| 3.76577 | 1.00001 | standard |
| 7.31092 | 0.329094 | standard |
| 7.5514 | 0.0368064 | standard |
| 7.63998 | 0.116096 | standard |
| 7.72633 | 0.154246 | standard |
| 7.75731 | 0.11819 | standard |
| 7.84106 | 0.163638 | standard |
| 7.89975 | 0.20405 | standard |
| 7.92486 | 0.108382 | standard |
| 7.9867 | 0.107191 | standard |
| 8.15488 | 0.181025 | standard |
| 8.23936 | 0.115755 | standard |
| 2.65977 | 0.985502 | standard |
| 3.6982 | 0.678699 | standard |
| 3.76578 | 1.0 | standard |
| 7.31092 | 0.33067 | standard |
| 7.56288 | 0.0399622 | standard |
| 7.6431 | 0.122675 | standard |
| 7.72119 | 0.148707 | standard |
| 7.76417 | 0.110421 | standard |
| 7.8403 | 0.161958 | standard |
| 7.90306 | 0.215317 | standard |
| 7.98057 | 0.115169 | standard |
| 8.15789 | 0.184959 | standard |
| 8.23446 | 0.122179 | standard |
| 2.65977 | 0.996416 | standard |
| 3.69816 | 0.670651 | standard |
| 3.7658 | 1.0 | standard |
| 7.31092 | 0.333411 | standard |
| 7.61288 | 0.0587807 | standard |
| 7.65389 | 0.15263 | standard |
| 7.69465 | 0.120615 | standard |
| 7.79762 | 0.098171 | standard |
| 7.83802 | 0.161314 | standard |
| 7.87929 | 0.081534 | standard |
| 7.91681 | 0.193826 | standard |
| 7.95664 | 0.145508 | standard |
| 8.17288 | 0.185671 | standard |
| 8.21268 | 0.149271 | standard |
| 2.65977 | 0.998511 | standard |
| 3.69816 | 0.668793 | standard |
| 3.7658 | 1.0 | standard |
| 7.31092 | 0.333997 | standard |
| 7.62853 | 0.0670317 | standard |
| 7.65601 | 0.158774 | standard |
| 7.6834 | 0.10891 | standard |
| 7.81029 | 0.0942514 | standard |
| 7.83757 | 0.16178 | standard |
| 7.86516 | 0.0804424 | standard |
| 7.92251 | 0.185538 | standard |
| 7.94927 | 0.152737 | standard |
| 8.17878 | 0.181342 | standard |
| 8.20555 | 0.156515 | standard |
| 2.65977 | 0.998594 | standard |
| 3.69816 | 0.668307 | standard |
| 3.7658 | 1.0 | standard |
| 7.31092 | 0.333052 | standard |
| 7.63611 | 0.0712517 | standard |
| 7.65676 | 0.160284 | standard |
| 7.67735 | 0.10277 | standard |
| 7.81683 | 0.091844 | standard |
| 7.83735 | 0.162685 | standard |
| 7.85807 | 0.0819289 | standard |
| 7.92553 | 0.181586 | standard |
| 7.94566 | 0.157663 | standard |
| 8.18183 | 0.178038 | standard |
| 8.20195 | 0.159449 | standard |
| 2.65977 | 0.999704 | standard |
| 3.69815 | 0.668158 | standard |
| 3.7658 | 1.0 | standard |
| 7.31092 | 0.333282 | standard |
| 7.64062 | 0.0740913 | standard |
| 7.65712 | 0.161963 | standard |
| 7.67359 | 0.0993074 | standard |
| 7.82084 | 0.0906321 | standard |
| 7.83728 | 0.162724 | standard |
| 7.85386 | 0.0826192 | standard |
| 7.92741 | 0.179034 | standard |
| 7.94352 | 0.160003 | standard |
| 8.18376 | 0.176469 | standard |
| 8.19987 | 0.161456 | standard |
| 2.65977 | 1.0 | standard |
| 3.69815 | 0.667422 | standard |
| 3.7658 | 0.999771 | standard |
| 7.31092 | 0.333259 | standard |
| 7.6435 | 0.0759513 | standard |
| 7.65731 | 0.161932 | standard |
| 7.67106 | 0.097046 | standard |
| 7.82352 | 0.0897881 | standard |
| 7.83723 | 0.162994 | standard |
| 7.85103 | 0.0830117 | standard |
| 7.92865 | 0.177387 | standard |
| 7.94214 | 0.161444 | standard |
| 8.18505 | 0.175266 | standard |
| 8.19848 | 0.162682 | standard |
| 2.65977 | 1.0 | standard |
| 3.69815 | 0.667328 | standard |
| 3.7658 | 0.999252 | standard |
| 7.31092 | 0.333219 | standard |
| 7.64558 | 0.0773233 | standard |
| 7.65741 | 0.162322 | standard |
| 7.66917 | 0.095415 | standard |
| 7.82545 | 0.0890872 | standard |
| 7.83722 | 0.164149 | standard |
| 7.84905 | 0.0833348 | standard |
| 7.9296 | 0.175943 | standard |
| 7.94114 | 0.162494 | standard |
| 8.18594 | 0.174374 | standard |
| 8.19749 | 0.163508 | standard |
| 2.65977 | 0.999932 | standard |
| 3.69815 | 0.667575 | standard |
| 3.7658 | 1.0 | standard |
| 7.31092 | 0.333348 | standard |
| 7.64647 | 0.0779443 | standard |
| 7.65743 | 0.162845 | standard |
| 7.66848 | 0.094777 | standard |
| 7.8262 | 0.0889811 | standard |
| 7.83722 | 0.163525 | standard |
| 7.84821 | 0.0836412 | standard |
| 7.92994 | 0.175728 | standard |
| 7.94075 | 0.162973 | standard |
| 8.18634 | 0.174107 | standard |
| 8.1971 | 0.163918 | standard |
| 2.65977 | 1.0 | standard |
| 3.69815 | 0.667806 | standard |
| 3.7658 | 0.999714 | standard |
| 7.31092 | 0.33336 | standard |
| 7.64716 | 0.0784062 | standard |
| 7.6575 | 0.16325 | standard |
| 7.66779 | 0.094253 | standard |
| 7.82689 | 0.0887901 | standard |
| 7.83722 | 0.1628 | standard |
| 7.84751 | 0.0837832 | standard |
| 7.93024 | 0.175322 | standard |
| 7.94035 | 0.163366 | standard |
| 8.18664 | 0.173798 | standard |
| 8.19675 | 0.164455 | standard |
| 2.65977 | 1.0 | standard |
| 3.69815 | 0.667858 | standard |
| 3.7658 | 0.999787 | standard |
| 7.31092 | 0.333392 | standard |
| 7.64835 | 0.0792322 | standard |
| 7.65756 | 0.162062 | standard |
| 7.6667 | 0.0933281 | standard |
| 7.82798 | 0.0884621 | standard |
| 7.83718 | 0.163936 | standard |
| 7.84642 | 0.0839671 | standard |
| 7.93083 | 0.174678 | standard |
| 7.93976 | 0.164052 | standard |
| 8.18723 | 0.173346 | standard |
| 8.19615 | 0.165039 | standard |
| 2.65977 | 1.0 | standard |
| 3.69815 | 0.667258 | standard |
| 3.7658 | 0.998913 | standard |
| 7.31092 | 0.333215 | standard |
| 7.64885 | 0.0795272 | standard |
| 7.65758 | 0.162868 | standard |
| 7.6663 | 0.092851 | standard |
| 7.82848 | 0.0882861 | standard |
| 7.83718 | 0.16329 | standard |
| 7.84593 | 0.0840281 | standard |
| 7.93103 | 0.174251 | standard |
| 7.93956 | 0.164187 | standard |
| 8.18743 | 0.172998 | standard |
| 8.19596 | 0.16513 | standard |
| 2.65977 | 1.0 | standard |
| 3.69815 | 0.667119 | standard |
| 3.7658 | 0.999857 | standard |
| 7.31092 | 0.333321 | standard |
| 7.64935 | 0.0799063 | standard |
| 7.65758 | 0.162402 | standard |
| 7.6658 | 0.0925681 | standard |
| 7.82892 | 0.0879874 | standard |
| 7.83718 | 0.16277 | standard |
| 7.84543 | 0.0841822 | standard |
| 7.93123 | 0.174025 | standard |
| 7.93936 | 0.164462 | standard |
| 8.18763 | 0.172844 | standard |
| 8.19576 | 0.165365 | standard |
| 2.65977 | 0.999945 | standard |
| 3.69815 | 0.667208 | standard |
| 3.7658 | 1.0 | standard |
| 7.31092 | 0.333342 | standard |
| 7.65133 | 0.0813383 | standard |
| 7.65763 | 0.162865 | standard |
| 7.66402 | 0.091009 | standard |
| 7.83086 | 0.0892052 | standard |
| 7.83714 | 0.163035 | standard |
| 7.84355 | 0.0831041 | standard |
| 7.93212 | 0.172898 | standard |
| 7.93837 | 0.165541 | standard |
| 8.18852 | 0.169164 | standard |
| 8.19477 | 0.169164 | standard |