1-{[5-(Trifluoromethyl)-2-pyridyl]thio}acetone
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.12755 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H8F3NOS/c1-6(14)5-15-8-3-2-7(4-13-8)9(10,11)12/h2-4H,5H2,1H3 | |
| Note 1 | 22,23 missing (saturated?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1-{[5-(Trifluoromethyl)-2-pyridyl]thio}acetone | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | |
|---|---|---|---|---|---|---|---|---|
| 16 | 2.401 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 2.401 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 2.401 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 7.941 | 8.703 | 1.684 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 7.49 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 8.665 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 3.986 | 16.18 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.943 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.40119 | 1.0 | standard |
| 3.92609 | 0.0795251 | standard |
| 3.95306 | 0.256716 | standard |
| 3.97687 | 0.256712 | standard |
| 4.00385 | 0.0794021 | standard |
| 7.48271 | 0.16546 | standard |
| 7.49729 | 0.172169 | standard |
| 7.93237 | 0.110794 | standard |
| 7.93467 | 0.111541 | standard |
| 7.94681 | 0.106009 | standard |
| 7.94925 | 0.105223 | standard |
| 8.66406 | 0.213516 | standard |
| 8.66636 | 0.213486 | standard |
| 2.40119 | 1.0 | standard |
| 3.96497 | 0.663403 | standard |
| 7.35663 | 0.097102 | standard |
| 7.57386 | 0.240551 | standard |
| 7.84062 | 0.157104 | standard |
| 7.87256 | 0.161138 | standard |
| 8.05913 | 0.0627933 | standard |
| 8.09057 | 0.0690242 | standard |
| 8.64934 | 0.221514 | standard |
| 8.68095 | 0.209762 | standard |
| 2.40119 | 1.0 | standard |
| 3.96497 | 0.655565 | standard |
| 7.4063 | 0.11846 | standard |
| 7.55119 | 0.219389 | standard |
| 7.86816 | 0.141147 | standard |
| 7.8907 | 0.143518 | standard |
| 8.01326 | 0.076481 | standard |
| 8.03567 | 0.07945 | standard |
| 8.6541 | 0.217263 | standard |
| 8.67644 | 0.211263 | standard |
| 2.40119 | 1.0 | standard |
| 3.96497 | 0.638137 | standard |
| 7.42933 | 0.130355 | standard |
| 7.53799 | 0.207637 | standard |
| 7.88409 | 0.133741 | standard |
| 7.90119 | 0.13465 | standard |
| 7.99286 | 0.0843693 | standard |
| 8.00998 | 0.085395 | standard |
| 8.65672 | 0.214953 | standard |
| 8.67379 | 0.212578 | standard |
| 2.40119 | 1.0 | standard |
| 3.96497 | 0.623908 | standard |
| 7.43666 | 0.134438 | standard |
| 7.53333 | 0.20355 | standard |
| 7.88969 | 0.130982 | standard |
| 7.90507 | 0.13144 | standard |
| 7.98637 | 0.08727 | standard |
| 8.00162 | 0.0876484 | standard |
| 8.65768 | 0.214421 | standard |
| 8.67289 | 0.213219 | standard |
| 2.40119 | 1.0 | standard |
| 3.96497 | 0.608444 | standard |
| 7.44246 | 0.137724 | standard |
| 7.52946 | 0.200226 | standard |
| 7.89428 | 0.128579 | standard |
| 7.90822 | 0.129109 | standard |
| 7.98132 | 0.08937 | standard |
| 7.99514 | 0.0894267 | standard |
| 8.65834 | 0.213742 | standard |
| 8.67219 | 0.212865 | standard |
| 2.40119 | 1.0 | standard |
| 3.87871 | 0.0217219 | standard |
| 3.95999 | 0.371612 | standard |
| 3.96995 | 0.371612 | standard |
| 4.05123 | 0.0217197 | standard |
| 7.46734 | 0.153066 | standard |
| 7.51082 | 0.184667 | standard |
| 7.91647 | 0.118344 | standard |
| 7.92351 | 0.118926 | standard |
| 7.95999 | 0.099394 | standard |
| 7.96689 | 0.0986958 | standard |
| 8.6617 | 0.213067 | standard |
| 8.66866 | 0.213077 | standard |
| 2.40119 | 1.0 | standard |
| 3.90348 | 0.0383403 | standard |
| 3.95746 | 0.310926 | standard |
| 3.97247 | 0.310926 | standard |
| 4.02645 | 0.0383393 | standard |
| 7.47518 | 0.158871 | standard |
| 7.50413 | 0.178857 | standard |
| 7.92426 | 0.114366 | standard |
| 7.929 | 0.115026 | standard |
| 7.95331 | 0.103077 | standard |
| 7.95791 | 0.102349 | standard |
| 8.66285 | 0.212826 | standard |
| 8.66751 | 0.212863 | standard |
| 2.40119 | 1.0 | standard |
| 3.91518 | 0.0542322 | standard |
| 3.95565 | 0.285817 | standard |
| 3.97428 | 0.285817 | standard |
| 4.01475 | 0.0542321 | standard |
| 7.47894 | 0.161986 | standard |
| 7.50076 | 0.17559 | standard |
| 7.92833 | 0.112994 | standard |
| 7.93177 | 0.113679 | standard |
| 7.95 | 0.10421 | standard |
| 7.9536 | 0.103481 | standard |
| 8.66349 | 0.213473 | standard |
| 8.66693 | 0.213473 | standard |
| 2.40119 | 1.0 | standard |
| 3.92182 | 0.0680141 | standard |
| 3.95416 | 0.269331 | standard |
| 3.97578 | 0.269331 | standard |
| 4.00811 | 0.0680041 | standard |
| 7.48122 | 0.163299 | standard |
| 7.49867 | 0.174289 | standard |
| 7.93072 | 0.111659 | standard |
| 7.93354 | 0.112405 | standard |
| 7.94816 | 0.105454 | standard |
| 7.95098 | 0.104709 | standard |
| 8.6638 | 0.212604 | standard |
| 8.66661 | 0.212557 | standard |
| 2.40119 | 1.0 | standard |
| 3.92609 | 0.0795621 | standard |
| 3.95306 | 0.256721 | standard |
| 3.97687 | 0.256721 | standard |
| 4.00385 | 0.0795621 | standard |
| 7.48271 | 0.165445 | standard |
| 7.49729 | 0.172236 | standard |
| 7.93237 | 0.110859 | standard |
| 7.93467 | 0.111561 | standard |
| 7.94681 | 0.105995 | standard |
| 7.94925 | 0.105221 | standard |
| 8.66406 | 0.213558 | standard |
| 8.66636 | 0.213557 | standard |
| 2.40119 | 1.0 | standard |
| 3.92896 | 0.089083 | standard |
| 3.95207 | 0.246612 | standard |
| 3.97786 | 0.246612 | standard |
| 4.00097 | 0.089083 | standard |
| 7.4838 | 0.166995 | standard |
| 7.4963 | 0.170662 | standard |
| 7.9335 | 0.108285 | standard |
| 7.93561 | 0.10905 | standard |
| 7.94601 | 0.108247 | standard |
| 7.94798 | 0.107518 | standard |
| 8.66423 | 0.213539 | standard |
| 8.66619 | 0.213537 | standard |
| 2.40119 | 1.0 | standard |
| 3.93005 | 0.093206 | standard |
| 3.95168 | 0.242303 | standard |
| 3.97826 | 0.242302 | standard |
| 3.99988 | 0.093207 | standard |
| 7.4842 | 0.167131 | standard |
| 7.4958 | 0.170568 | standard |
| 7.93399 | 0.108757 | standard |
| 7.93591 | 0.109507 | standard |
| 7.94559 | 0.107353 | standard |
| 7.94751 | 0.106589 | standard |
| 8.6642 | 0.211533 | standard |
| 8.66612 | 0.211533 | standard |
| 2.40119 | 1.0 | standard |
| 3.93105 | 0.096968 | standard |
| 3.95128 | 0.238401 | standard |
| 3.97865 | 0.238399 | standard |
| 3.99889 | 0.096969 | standard |
| 7.4846 | 0.167863 | standard |
| 7.4955 | 0.169652 | standard |
| 7.93437 | 0.107385 | standard |
| 7.93623 | 0.108275 | standard |
| 7.94529 | 0.108801 | standard |
| 7.94701 | 0.108068 | standard |
| 8.6643 | 0.213475 | standard |
| 8.66602 | 0.213372 | standard |
| 2.40119 | 1.0 | standard |
| 3.93263 | 0.103549 | standard |
| 3.95058 | 0.231627 | standard |
| 3.97935 | 0.231624 | standard |
| 3.9973 | 0.103551 | standard |
| 7.48519 | 0.167957 | standard |
| 7.49491 | 0.169687 | standard |
| 7.93518 | 0.110685 | standard |
| 7.93661 | 0.111356 | standard |
| 7.94477 | 0.108205 | standard |
| 7.94635 | 0.107432 | standard |
| 8.66437 | 0.212156 | standard |
| 8.66595 | 0.212155 | standard |
| 2.40119 | 1.0 | standard |
| 3.93333 | 0.106409 | standard |
| 3.95029 | 0.228673 | standard |
| 3.97965 | 0.228611 | standard |
| 3.99661 | 0.106438 | standard |
| 7.48549 | 0.16824 | standard |
| 7.49461 | 0.169436 | standard |
| 7.93547 | 0.110708 | standard |
| 7.93682 | 0.11124 | standard |
| 7.94456 | 0.108267 | standard |
| 7.94606 | 0.107604 | standard |
| 8.66446 | 0.212191 | standard |
| 8.66595 | 0.21216 | standard |
| 2.40119 | 1.0 | standard |
| 3.93382 | 0.109069 | standard |
| 3.94999 | 0.225957 | standard |
| 3.97994 | 0.225955 | standard |
| 3.99611 | 0.10907 | standard |
| 7.48569 | 0.168828 | standard |
| 7.49441 | 0.168806 | standard |
| 7.93564 | 0.108202 | standard |
| 7.93704 | 0.10895 | standard |
| 7.94436 | 0.108956 | standard |
| 7.94576 | 0.108221 | standard |
| 8.66446 | 0.212639 | standard |
| 8.66586 | 0.212625 | standard |
| 2.40119 | 1.0 | standard |
| 3.9363 | 0.121244 | standard |
| 3.9488 | 0.213516 | standard |
| 3.98113 | 0.213391 | standard |
| 3.99363 | 0.121315 | standard |
| 7.48678 | 0.16887 | standard |
| 7.49342 | 0.168773 | standard |
| 7.9368 | 0.108431 | standard |
| 7.93786 | 0.109142 | standard |
| 7.94354 | 0.109114 | standard |
| 7.9446 | 0.108336 | standard |
| 8.66463 | 0.213061 | standard |
| 8.66569 | 0.212995 | standard |