4-[4-(Trifluoromethyl)phenyl]-1,2,3-thiadiazol-5-amine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01308 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H6F3N3S/c10-9(11,12)6-3-1-5(2-4-6)7-8(13)16-15-14-7/h1-4H,13H2 | |
| Note 1 | 17,18?19,20 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-[4-(Trifluoromethyl)phenyl]-1,2,3-thiadiazol-5-amine | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 17 | 18 | 19 | 20 | |
|---|---|---|---|---|
| 17 | 7.879 | 1.5 | 9.001 | 0 |
| 18 | 0 | 7.879 | 0 | 9.001 |
| 19 | 0 | 0 | 7.89 | 1.5 |
| 20 | 0 | 0 | 0 | 7.89 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.86848 | 0.0935271 | standard |
| 7.88456 | 1.00008 | standard |
| 7.90064 | 0.0935271 | standard |
| 7.88456 | 1.0 | standard |
| 7.88456 | 1.0 | standard |
| 7.88456 | 1.00001 | standard |
| 7.88456 | 1.00001 | standard |
| 7.88456 | 1.00001 | standard |
| 7.88456 | 1.00003 | standard |
| 7.88456 | 1.00007 | standard |
| 7.88456 | 1.0001 | standard |
| 7.88456 | 1.00011 | standard |
| 7.86848 | 0.0935272 | standard |
| 7.88456 | 1.00008 | standard |
| 7.90064 | 0.0935272 | standard |
| 7.87023 | 0.12505 | standard |
| 7.88394 | 1.00001 | standard |
| 7.88519 | 1.0 | standard |
| 7.899 | 0.124648 | standard |
| 7.87082 | 0.140488 | standard |
| 7.88343 | 1.0 | standard |
| 7.8857 | 1.0 | standard |
| 7.8983 | 0.140488 | standard |
| 7.87148 | 0.158936 | standard |
| 7.88305 | 1.00009 | standard |
| 7.88607 | 1.00009 | standard |
| 7.89764 | 0.158936 | standard |
| 7.87252 | 0.193067 | standard |
| 7.88267 | 1.00025 | standard |
| 7.88646 | 1.00025 | standard |
| 7.8966 | 0.193067 | standard |
| 7.87291 | 0.207645 | standard |
| 7.88258 | 1.0004 | standard |
| 7.88655 | 1.0004 | standard |
| 7.89622 | 0.207645 | standard |
| 7.87328 | 0.223628 | standard |
| 7.88243 | 1.0 | standard |
| 7.88669 | 1.0 | standard |
| 7.89584 | 0.223628 | standard |
| 7.87495 | 0.312041 | standard |
| 7.88189 | 1.0006 | standard |
| 7.88723 | 1.0006 | standard |
| 7.89417 | 0.312041 | standard |