3-Methyl-5-phenyl-1,2,4-thiadiazole
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01418 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H8N2S/c1-7-10-9(12-11-7)8-5-3-2-4-6-8/h2-6H,1H3 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-Methyl-5-phenyl-1,2,4-thiadiazole | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | |
|---|---|---|---|---|---|---|---|---|
| 13 | 2.679 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 2.679 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 2.679 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.656 | 8.361 | 8.361 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 7.602 | 1.5 | 8.361 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 7.602 | 0 | 8.361 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 7.962 | 1.5 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.962 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.67862 | 1.0 | standard |
| 7.58783 | 0.116271 | standard |
| 7.60146 | 0.279748 | standard |
| 7.61472 | 0.206076 | standard |
| 7.64441 | 0.141708 | standard |
| 7.65792 | 0.133179 | standard |
| 7.67176 | 0.0567641 | standard |
| 7.95578 | 0.311826 | standard |
| 7.96912 | 0.299004 | standard |
| 2.67862 | 1.0 | standard |
| 7.66953 | 0.563803 | standard |
| 7.8802 | 0.322586 | standard |
| 8.05873 | 0.136515 | standard |
| 2.67862 | 1.0 | standard |
| 7.65251 | 0.521806 | standard |
| 7.90847 | 0.261411 | standard |
| 8.02451 | 0.170218 | standard |
| 2.67862 | 1.0 | standard |
| 7.64392 | 0.512444 | standard |
| 7.78567 | 0.0441631 | standard |
| 7.92148 | 0.248961 | standard |
| 8.00828 | 0.188607 | standard |
| 2.67862 | 1.0 | standard |
| 7.64029 | 0.507398 | standard |
| 7.92589 | 0.246508 | standard |
| 8.00329 | 0.19491 | standard |
| 2.67862 | 1.0 | standard |
| 7.58909 | 0.250245 | standard |
| 7.63771 | 0.503001 | standard |
| 7.92966 | 0.246301 | standard |
| 7.99925 | 0.200712 | standard |
| 2.67862 | 1.0 | standard |
| 7.56672 | 0.074517 | standard |
| 7.59694 | 0.233687 | standard |
| 7.63137 | 0.452037 | standard |
| 7.70686 | 0.029405 | standard |
| 7.94516 | 0.27613 | standard |
| 7.9811 | 0.2449 | standard |
| 2.67862 | 1.0 | standard |
| 7.57563 | 0.0826941 | standard |
| 7.59953 | 0.24204 | standard |
| 7.62424 | 0.277599 | standard |
| 7.63619 | 0.239506 | standard |
| 7.6605 | 0.0978376 | standard |
| 7.68914 | 0.0386437 | standard |
| 7.94999 | 0.304557 | standard |
| 7.97531 | 0.27492 | standard |
| 2.67862 | 1.0 | standard |
| 7.58101 | 0.0952031 | standard |
| 7.6006 | 0.256753 | standard |
| 7.61976 | 0.234586 | standard |
| 7.64012 | 0.178051 | standard |
| 7.65939 | 0.111756 | standard |
| 7.68031 | 0.0464557 | standard |
| 7.9528 | 0.313045 | standard |
| 7.97237 | 0.288107 | standard |
| 2.67862 | 1.0 | standard |
| 7.58492 | 0.107241 | standard |
| 7.60111 | 0.27084 | standard |
| 7.61682 | 0.216667 | standard |
| 7.6426 | 0.155549 | standard |
| 7.6585 | 0.123983 | standard |
| 7.67512 | 0.0521943 | standard |
| 7.95456 | 0.313428 | standard |
| 7.97047 | 0.295575 | standard |
| 2.67862 | 1.0 | standard |
| 7.58783 | 0.116306 | standard |
| 7.60146 | 0.279814 | standard |
| 7.61472 | 0.206086 | standard |
| 7.64441 | 0.141717 | standard |
| 7.65792 | 0.133345 | standard |
| 7.67176 | 0.0567691 | standard |
| 7.95578 | 0.31193 | standard |
| 7.96912 | 0.299089 | standard |
| 2.67862 | 1.0 | standard |
| 7.58991 | 0.12384 | standard |
| 7.60166 | 0.287511 | standard |
| 7.61312 | 0.198454 | standard |
| 7.64587 | 0.133416 | standard |
| 7.65751 | 0.140983 | standard |
| 7.6694 | 0.0602965 | standard |
| 7.95666 | 0.310122 | standard |
| 7.96821 | 0.30306 | standard |
| 2.67862 | 1.0 | standard |
| 7.59077 | 0.126708 | standard |
| 7.60172 | 0.289054 | standard |
| 7.61248 | 0.195441 | standard |
| 7.64646 | 0.13 | standard |
| 7.65739 | 0.144068 | standard |
| 7.66844 | 0.0619448 | standard |
| 7.95704 | 0.309657 | standard |
| 7.96783 | 0.302117 | standard |
| 2.67862 | 1.0 | standard |
| 7.5915 | 0.128803 | standard |
| 7.60176 | 0.291573 | standard |
| 7.61187 | 0.192783 | standard |
| 7.64698 | 0.127247 | standard |
| 7.65726 | 0.146342 | standard |
| 7.66765 | 0.0633103 | standard |
| 7.95737 | 0.310654 | standard |
| 7.96744 | 0.304732 | standard |
| 2.67862 | 1.0 | standard |
| 7.5927 | 0.13294 | standard |
| 7.60187 | 0.295395 | standard |
| 7.61091 | 0.189196 | standard |
| 7.6479 | 0.122544 | standard |
| 7.65706 | 0.151154 | standard |
| 7.66629 | 0.0657426 | standard |
| 7.95787 | 0.309083 | standard |
| 7.96687 | 0.305831 | standard |
| 2.67862 | 1.0 | standard |
| 7.59324 | 0.13497 | standard |
| 7.60193 | 0.296587 | standard |
| 7.61047 | 0.187869 | standard |
| 7.64829 | 0.12056 | standard |
| 7.65702 | 0.152463 | standard |
| 7.66575 | 0.066804 | standard |
| 7.95811 | 0.308595 | standard |
| 7.96667 | 0.306643 | standard |
| 2.67862 | 1.0 | standard |
| 7.59371 | 0.135795 | standard |
| 7.60192 | 0.29698 | standard |
| 7.61008 | 0.186528 | standard |
| 7.64869 | 0.118897 | standard |
| 7.65694 | 0.155131 | standard |
| 7.66525 | 0.0677345 | standard |
| 7.95835 | 0.308866 | standard |
| 7.96644 | 0.306815 | standard |
| 2.67862 | 1.0 | standard |
| 7.59573 | 0.141838 | standard |
| 7.6021 | 0.303745 | standard |
| 7.60835 | 0.181573 | standard |
| 7.65032 | 0.1115 | standard |
| 7.6567 | 0.159941 | standard |
| 7.66311 | 0.0722695 | standard |
| 7.95922 | 0.306882 | standard |
| 7.96547 | 0.30954 | standard |