5-[4-(Trifluoromethyl)anilino]-2,3-dihydro-1,3,4-thiadiazole-2-thione
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.07606 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H6F3N3S2/c10-9(11,12)5-1-3-6(4-2-5)13-7-14-15-8(16)17-7/h1-4H,(H,13,14)(H,15,16) | |
| Note 1 | 18,19?20,21 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 5-[4-(Trifluoromethyl)anilino]-2,3-dihydro-1,3,4-thiadiazole-2-thione | 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 | |
|---|---|---|---|---|
| 18 | 7.677 | 1.5 | 7.435 | 0 |
| 19 | 0 | 7.677 | 0 | 7.435 |
| 20 | 0 | 0 | 7.492 | 1.5 |
| 21 | 0 | 0 | 0 | 7.492 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.48595 | 0.874234 | standard |
| 7.49821 | 1.00025 | standard |
| 7.67083 | 0.996387 | standard |
| 7.68309 | 0.878648 | standard |
| 7.35882 | 0.161901 | standard |
| 7.55091 | 1.0 | standard |
| 7.61819 | 0.999767 | standard |
| 7.81034 | 0.161926 | standard |
| 7.41081 | 0.289791 | standard |
| 7.53654 | 1.0 | standard |
| 7.6325 | 0.999741 | standard |
| 7.75831 | 0.289818 | standard |
| 7.43467 | 0.391955 | standard |
| 7.52811 | 1.0 | standard |
| 7.641 | 0.99957 | standard |
| 7.73448 | 0.391692 | standard |
| 7.44213 | 0.433904 | standard |
| 7.52499 | 1.00001 | standard |
| 7.64409 | 0.999906 | standard |
| 7.72691 | 0.434248 | standard |
| 7.44796 | 0.470941 | standard |
| 7.52239 | 0.999352 | standard |
| 7.64676 | 1.0 | standard |
| 7.72108 | 0.471378 | standard |
| 7.47206 | 0.686358 | standard |
| 7.50896 | 1.00003 | standard |
| 7.66018 | 0.999593 | standard |
| 7.69709 | 0.686352 | standard |
| 7.47926 | 0.777567 | standard |
| 7.50374 | 1.0 | standard |
| 7.66533 | 0.998931 | standard |
| 7.6899 | 0.775886 | standard |
| 7.48262 | 0.825433 | standard |
| 7.50106 | 0.99666 | standard |
| 7.66809 | 1.0 | standard |
| 7.68642 | 0.827862 | standard |
| 7.48468 | 0.85969 | standard |
| 7.4994 | 0.99599 | standard |
| 7.66976 | 1.00007 | standard |
| 7.68447 | 0.855994 | standard |
| 7.48595 | 0.874233 | standard |
| 7.49821 | 1.00025 | standard |
| 7.67083 | 0.996387 | standard |
| 7.68309 | 0.878646 | standard |
| 7.48694 | 0.895427 | standard |
| 7.49743 | 0.994792 | standard |
| 7.67172 | 1.00056 | standard |
| 7.68221 | 0.895315 | standard |
| 7.4873 | 0.898672 | standard |
| 7.49703 | 1.00082 | standard |
| 7.67201 | 1.00052 | standard |
| 7.68182 | 0.90191 | standard |
| 7.48762 | 0.907369 | standard |
| 7.49677 | 0.997038 | standard |
| 7.67231 | 1.00112 | standard |
| 7.68152 | 0.908259 | standard |
| 7.48811 | 0.917905 | standard |
| 7.49635 | 1.00086 | standard |
| 7.67279 | 1.00122 | standard |
| 7.68093 | 0.925275 | standard |
| 7.48841 | 0.92295 | standard |
| 7.49605 | 1.00169 | standard |
| 7.67299 | 0.993159 | standard |
| 7.68074 | 0.91504 | standard |
| 7.4886 | 0.926604 | standard |
| 7.49596 | 0.99343 | standard |
| 7.67319 | 1.00144 | standard |
| 7.68054 | 0.926442 | standard |
| 7.48949 | 0.943448 | standard |
| 7.49507 | 1.0016 | standard |
| 7.67397 | 0.992749 | standard |
| 7.67966 | 0.942905 | standard |