6-(2,2,2-Trifluoroethoxy)pyridine-3-carbothioamide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.19666 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H7F3N2OS/c9-8(10,11)4-14-6-2-1-5(3-13-6)7(12)15/h1-3H,4H2,(H2,12,15) | |
| Note 1 | 19,20 @ 3.68? | |
| Note 2 | HSQC |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 6-(2,2,2-Trifluoroethoxy)pyridine-3-carbothioamide | 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 | |
|---|---|---|---|---|---|
| 16 | 8.254 | 9.219 | 2.079 | 0 | 0 |
| 17 | 0 | 7.021 | 0 | 0 | 0 |
| 18 | 0 | 0 | 8.649 | 0 | 0 |
| 19 | 0 | 0 | 0 | 4.917 | 13.44 |
| 20 | 0 | 0 | 0 | 0 | 4.919 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.9181 | 1.00239 | standard |
| 7.01376 | 0.252945 | standard |
| 7.02913 | 0.252945 | standard |
| 8.24418 | 0.136503 | standard |
| 8.24761 | 0.137024 | standard |
| 8.25956 | 0.137024 | standard |
| 8.26299 | 0.136504 | standard |
| 8.64738 | 0.271237 | standard |
| 8.65081 | 0.271237 | standard |
| 4.91805 | 1.0 | standard |
| 6.89613 | 0.203637 | standard |
| 7.12544 | 0.293412 | standard |
| 8.12225 | 0.148224 | standard |
| 8.17319 | 0.173538 | standard |
| 8.35176 | 0.0934661 | standard |
| 8.40256 | 0.133299 | standard |
| 8.6255 | 0.300863 | standard |
| 8.67629 | 0.235218 | standard |
| 4.91805 | 1.0 | standard |
| 6.94006 | 0.21967 | standard |
| 7.0934 | 0.280848 | standard |
| 8.16387 | 0.14355 | standard |
| 8.19796 | 0.161606 | standard |
| 8.31722 | 0.108215 | standard |
| 8.35132 | 0.131688 | standard |
| 8.6328 | 0.289786 | standard |
| 8.66688 | 0.247932 | standard |
| 4.91805 | 1.0 | standard |
| 6.96129 | 0.227551 | standard |
| 7.07634 | 0.273742 | standard |
| 8.18542 | 0.141284 | standard |
| 8.2111 | 0.155384 | standard |
| 8.30058 | 0.115417 | standard |
| 8.32615 | 0.132023 | standard |
| 8.63668 | 0.284469 | standard |
| 8.66235 | 0.253555 | standard |
| 4.91805 | 1.0 | standard |
| 6.96818 | 0.230194 | standard |
| 7.07054 | 0.271327 | standard |
| 8.19284 | 0.140659 | standard |
| 8.21557 | 0.153373 | standard |
| 8.2951 | 0.11771 | standard |
| 8.31793 | 0.132186 | standard |
| 8.638 | 0.282758 | standard |
| 8.66084 | 0.255392 | standard |
| 4.91805 | 1.0 | standard |
| 6.97374 | 0.232287 | standard |
| 7.06583 | 0.269371 | standard |
| 8.19867 | 0.139987 | standard |
| 8.21926 | 0.151591 | standard |
| 8.29082 | 0.119651 | standard |
| 8.3113 | 0.132459 | standard |
| 8.63909 | 0.281418 | standard |
| 8.65961 | 0.256886 | standard |
| 4.91805 | 1.0 | standard |
| 6.99799 | 0.241799 | standard |
| 7.04411 | 0.260398 | standard |
| 8.22578 | 0.139292 | standard |
| 8.23597 | 0.142661 | standard |
| 8.2718 | 0.128687 | standard |
| 8.28209 | 0.132978 | standard |
| 8.64404 | 0.273147 | standard |
| 8.65433 | 0.265415 | standard |
| 4.9181 | 1.00061 | standard |
| 7.00592 | 0.248437 | standard |
| 7.03667 | 0.254657 | standard |
| 8.23498 | 0.137703 | standard |
| 8.24174 | 0.138201 | standard |
| 8.26563 | 0.134611 | standard |
| 8.27249 | 0.134094 | standard |
| 8.64571 | 0.269745 | standard |
| 8.65257 | 0.269744 | standard |
| 4.9181 | 1.00108 | standard |
| 7.00989 | 0.251899 | standard |
| 7.0329 | 0.251899 | standard |
| 8.23953 | 0.135769 | standard |
| 8.24473 | 0.136293 | standard |
| 8.26264 | 0.13663 | standard |
| 8.26774 | 0.136117 | standard |
| 8.64659 | 0.270461 | standard |
| 8.65169 | 0.27046 | standard |
| 4.9181 | 1.00167 | standard |
| 7.01217 | 0.252368 | standard |
| 7.03062 | 0.252368 | standard |
| 8.2423 | 0.136193 | standard |
| 8.24642 | 0.136714 | standard |
| 8.26075 | 0.136714 | standard |
| 8.26487 | 0.136193 | standard |
| 8.64708 | 0.270619 | standard |
| 8.6512 | 0.270619 | standard |
| 4.9181 | 1.00239 | standard |
| 7.01376 | 0.252945 | standard |
| 7.02913 | 0.252945 | standard |
| 8.24418 | 0.136504 | standard |
| 8.24761 | 0.137025 | standard |
| 8.25956 | 0.137025 | standard |
| 8.26299 | 0.136504 | standard |
| 8.64738 | 0.271237 | standard |
| 8.65081 | 0.271237 | standard |
| 4.9181 | 1.00321 | standard |
| 7.01485 | 0.253623 | standard |
| 7.02804 | 0.253623 | standard |
| 8.24557 | 0.136881 | standard |
| 8.24851 | 0.137414 | standard |
| 8.25866 | 0.137414 | standard |
| 8.2616 | 0.136881 | standard |
| 8.64767 | 0.271966 | standard |
| 8.65061 | 0.271966 | standard |
| 4.91805 | 1.0 | standard |
| 7.01534 | 0.255963 | standard |
| 7.02764 | 0.255963 | standard |
| 8.24606 | 0.138132 | standard |
| 8.24881 | 0.138659 | standard |
| 8.25836 | 0.138659 | standard |
| 8.26111 | 0.138133 | standard |
| 8.64777 | 0.274474 | standard |
| 8.65051 | 0.274474 | standard |
| 4.91805 | 1.0 | standard |
| 7.01574 | 0.256646 | standard |
| 7.02724 | 0.256646 | standard |
| 8.24656 | 0.13868 | standard |
| 8.24911 | 0.139205 | standard |
| 8.25806 | 0.139205 | standard |
| 8.26061 | 0.13868 | standard |
| 8.64787 | 0.275554 | standard |
| 8.65041 | 0.275554 | standard |
| 4.91805 | 1.0 | standard |
| 7.01633 | 0.258137 | standard |
| 7.02655 | 0.258137 | standard |
| 8.24735 | 0.139577 | standard |
| 8.2496 | 0.140104 | standard |
| 8.25757 | 0.140104 | standard |
| 8.25982 | 0.139577 | standard |
| 8.64796 | 0.277335 | standard |
| 8.65022 | 0.277335 | standard |
| 4.91805 | 1.0 | standard |
| 7.01663 | 0.258938 | standard |
| 7.02635 | 0.258938 | standard |
| 8.24765 | 0.139825 | standard |
| 8.2498 | 0.140354 | standard |
| 8.25737 | 0.140354 | standard |
| 8.25952 | 0.139825 | standard |
| 8.64806 | 0.277843 | standard |
| 8.65022 | 0.277843 | standard |
| 4.91805 | 1.0 | standard |
| 7.01683 | 0.259795 | standard |
| 7.02605 | 0.259795 | standard |
| 8.24794 | 0.140199 | standard |
| 8.25 | 0.140734 | standard |
| 8.25717 | 0.140734 | standard |
| 8.25923 | 0.140199 | standard |
| 8.64806 | 0.278583 | standard |
| 8.65012 | 0.278583 | standard |
| 4.90764 | 0.00886842 | standard |
| 4.9181 | 1.00651 | standard |
| 4.92855 | 0.00886842 | standard |
| 7.01792 | 0.282393 | standard |
| 7.02506 | 0.282393 | standard |
| 8.24923 | 0.152605 | standard |
| 8.2508 | 0.153185 | standard |
| 8.25627 | 0.152023 | standard |
| 8.25794 | 0.151408 | standard |
| 8.64836 | 0.303223 | standard |
| 8.64992 | 0.303223 | standard |