4-(Trifluoromethyl)pyridine-3-carbothioamide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03033 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H5F3N2S/c8-7(9,10)5-1-2-12-3-4(5)6(11)13/h1-3H,(H2,11,13) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-(Trifluoromethyl)pyridine-3-carbothioamide | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 14 | 15 | 16 | |
|---|---|---|---|
| 14 | 7.792 | 5.412 | 0 |
| 15 | 0 | 8.775 | 0 |
| 16 | 0 | 0 | 8.714 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.78732 | 0.516472 | standard |
| 7.79623 | 0.516472 | standard |
| 8.71411 | 1.0 | standard |
| 8.77045 | 0.516985 | standard |
| 8.77946 | 0.516761 | standard |
| 7.71966 | 0.285783 | standard |
| 7.85475 | 0.369437 | standard |
| 8.71336 | 1.0 | standard |
| 8.84666 | 0.307076 | standard |
| 7.74478 | 0.367631 | standard |
| 7.83474 | 0.436395 | standard |
| 8.71675 | 1.0 | standard |
| 8.82187 | 0.38551 | standard |
| 7.75685 | 0.440821 | standard |
| 7.82444 | 0.501377 | standard |
| 8.71454 | 1.00001 | standard |
| 8.74064 | 0.657961 | standard |
| 8.80978 | 0.456002 | standard |
| 7.7609 | 0.457301 | standard |
| 7.82088 | 0.512733 | standard |
| 8.71432 | 1.0 | standard |
| 8.74504 | 0.617492 | standard |
| 8.80574 | 0.470768 | standard |
| 7.76407 | 0.468111 | standard |
| 7.8181 | 0.518896 | standard |
| 8.71422 | 1.0 | standard |
| 8.74827 | 0.593376 | standard |
| 8.80258 | 0.480107 | standard |
| 7.77812 | 0.49934 | standard |
| 7.80514 | 0.525741 | standard |
| 8.71411 | 1.0 | standard |
| 8.76163 | 0.536684 | standard |
| 8.78856 | 0.503886 | standard |
| 7.78267 | 0.514878 | standard |
| 7.80068 | 0.514879 | standard |
| 8.71411 | 1.0 | standard |
| 8.766 | 0.518962 | standard |
| 8.78401 | 0.517127 | standard |
| 7.78504 | 0.515729 | standard |
| 7.7985 | 0.51573 | standard |
| 8.71411 | 1.0 | standard |
| 8.76818 | 0.517618 | standard |
| 8.78174 | 0.516851 | standard |
| 7.78633 | 0.515999 | standard |
| 7.79712 | 0.515999 | standard |
| 8.71411 | 1.0 | standard |
| 8.76956 | 0.517292 | standard |
| 8.78035 | 0.516904 | standard |
| 7.78732 | 0.516472 | standard |
| 7.79623 | 0.516472 | standard |
| 8.71411 | 1.0 | standard |
| 8.77045 | 0.516985 | standard |
| 8.77946 | 0.516762 | standard |
| 7.78791 | 0.516218 | standard |
| 7.79563 | 0.516218 | standard |
| 8.71411 | 1.0 | standard |
| 8.77105 | 0.516845 | standard |
| 8.77877 | 0.516704 | standard |
| 7.78821 | 0.516614 | standard |
| 7.79534 | 0.516614 | standard |
| 8.71411 | 1.0 | standard |
| 8.77135 | 0.516709 | standard |
| 8.77857 | 0.516594 | standard |
| 7.78841 | 0.516404 | standard |
| 7.79514 | 0.516404 | standard |
| 8.71411 | 1.0 | standard |
| 8.77154 | 0.516876 | standard |
| 8.77827 | 0.516781 | standard |
| 7.7888 | 0.51669 | standard |
| 7.79474 | 0.51669 | standard |
| 8.71411 | 1.0 | standard |
| 8.77194 | 0.517057 | standard |
| 8.77788 | 0.516992 | standard |
| 7.7889 | 0.516061 | standard |
| 7.79464 | 0.516061 | standard |
| 8.71411 | 1.0 | standard |
| 8.77204 | 0.51639 | standard |
| 8.77778 | 0.516333 | standard |
| 7.7891 | 0.516723 | standard |
| 7.79445 | 0.516723 | standard |
| 8.71411 | 1.0 | standard |
| 8.77224 | 0.517017 | standard |
| 8.77758 | 0.516969 | standard |
| 7.78969 | 0.516423 | standard |
| 7.79385 | 0.516423 | standard |
| 8.71411 | 1.0 | standard |
| 8.77283 | 0.516593 | standard |
| 8.77699 | 0.516571 | standard |