5-(Ethylthio)-1,3,4-thiadiazol-2-amine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01780 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C4H7N3S2/c1-2-8-4-7-6-3(5)9-4/h2H2,1H3,(H2,5,6) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 5-(Ethylthio)-1,3,4-thiadiazol-2-amine | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 10 | 11 | 12 | 13 | 14 | |
|---|---|---|---|---|---|
| 10 | 1.318 | -14.0 | -14.0 | 7.736 | 7.736 |
| 11 | 0 | 1.318 | -14.0 | 7.736 | 7.736 |
| 12 | 0 | 0 | 1.318 | 7.736 | 7.736 |
| 13 | 0 | 0 | 0 | 3.067 | -14.0 |
| 14 | 0 | 0 | 0 | 0 | 3.067 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.30509 | 0.510285 | standard |
| 1.31793 | 1.00086 | standard |
| 1.33087 | 0.51004 | standard |
| 3.04825 | 0.174577 | standard |
| 3.06113 | 0.503248 | standard |
| 3.07402 | 0.503221 | standard |
| 3.08691 | 0.174577 | standard |
| 1.11827 | 0.386569 | standard |
| 1.31018 | 1.0 | standard |
| 1.49768 | 0.622212 | standard |
| 2.79353 | 0.219207 | standard |
| 2.97932 | 0.515347 | standard |
| 3.17319 | 0.427509 | standard |
| 3.36057 | 0.114737 | standard |
| 1.18544 | 0.421472 | standard |
| 1.31357 | 1.00001 | standard |
| 1.44135 | 0.574148 | standard |
| 2.88223 | 0.204134 | standard |
| 3.00848 | 0.505057 | standard |
| 3.13698 | 0.441342 | standard |
| 3.2665 | 0.132201 | standard |
| 1.21903 | 0.442954 | standard |
| 1.31539 | 1.0 | standard |
| 1.41167 | 0.555108 | standard |
| 2.92693 | 0.197229 | standard |
| 3.02278 | 0.506373 | standard |
| 3.1191 | 0.4574 | standard |
| 3.21606 | 0.142854 | standard |
| 1.23024 | 0.451836 | standard |
| 1.31593 | 1.00001 | standard |
| 1.40161 | 0.549992 | standard |
| 2.94205 | 0.194525 | standard |
| 3.02747 | 0.50797 | standard |
| 3.11313 | 0.46403 | standard |
| 3.19922 | 0.146393 | standard |
| 1.23915 | 0.458291 | standard |
| 1.3163 | 1.0 | standard |
| 1.39347 | 0.545204 | standard |
| 2.95429 | 0.19263 | standard |
| 3.03129 | 0.508115 | standard |
| 3.10838 | 0.468903 | standard |
| 3.18582 | 0.149648 | standard |
| 1.27893 | 0.488671 | standard |
| 1.31757 | 1.00001 | standard |
| 1.35622 | 0.525167 | standard |
| 3.01019 | 0.184193 | standard |
| 3.04883 | 0.504822 | standard |
| 3.08747 | 0.491883 | standard |
| 3.12615 | 0.162508 | standard |
| 1.29201 | 0.504605 | standard |
| 1.31779 | 1.00001 | standard |
| 1.34355 | 0.51177 | standard |
| 3.02917 | 0.177291 | standard |
| 3.05492 | 0.49928 | standard |
| 3.0807 | 0.50367 | standard |
| 3.10648 | 0.170128 | standard |
| 1.29855 | 0.509422 | standard |
| 1.31788 | 1.0 | standard |
| 1.33721 | 0.508998 | standard |
| 3.03868 | 0.173659 | standard |
| 3.05799 | 0.498609 | standard |
| 3.07731 | 0.503547 | standard |
| 3.09667 | 0.17367 | standard |
| 1.30244 | 0.509382 | standard |
| 1.31793 | 1.0006 | standard |
| 1.33337 | 0.510038 | standard |
| 3.04443 | 0.174401 | standard |
| 3.05991 | 0.500528 | standard |
| 3.07538 | 0.504315 | standard |
| 3.09082 | 0.174489 | standard |
| 1.30509 | 0.511009 | standard |
| 1.31793 | 1.00086 | standard |
| 1.33087 | 0.510763 | standard |
| 3.04825 | 0.174833 | standard |
| 3.06113 | 0.503987 | standard |
| 3.07402 | 0.503988 | standard |
| 3.08691 | 0.174833 | standard |
| 1.3069 | 0.510964 | standard |
| 1.31793 | 1.00116 | standard |
| 1.32901 | 0.510822 | standard |
| 3.05102 | 0.174698 | standard |
| 3.06202 | 0.503168 | standard |
| 3.07311 | 0.503983 | standard |
| 3.08413 | 0.17467 | standard |
| 1.30765 | 0.509549 | standard |
| 1.31798 | 1.0 | standard |
| 1.32827 | 0.509708 | standard |
| 3.05211 | 0.174217 | standard |
| 3.06241 | 0.502758 | standard |
| 3.07272 | 0.502758 | standard |
| 3.08304 | 0.17416 | standard |
| 1.30829 | 0.509476 | standard |
| 1.31798 | 1.0 | standard |
| 1.32762 | 0.509376 | standard |
| 3.05306 | 0.174439 | standard |
| 3.0627 | 0.502637 | standard |
| 3.0724 | 0.502377 | standard |
| 3.08205 | 0.174171 | standard |
| 1.30938 | 0.510714 | standard |
| 1.31798 | 1.0 | standard |
| 1.32658 | 0.510714 | standard |
| 3.05464 | 0.174831 | standard |
| 3.06326 | 0.504801 | standard |
| 3.07182 | 0.503939 | standard |
| 3.08041 | 0.174902 | standard |
| 1.30983 | 0.510076 | standard |
| 1.31798 | 1.0 | standard |
| 1.32611 | 0.510995 | standard |
| 3.05534 | 0.174687 | standard |
| 3.06348 | 0.503333 | standard |
| 3.07161 | 0.503357 | standard |
| 3.07977 | 0.174281 | standard |
| 1.31025 | 0.51014 | standard |
| 1.31798 | 1.0 | standard |
| 1.32571 | 0.51014 | standard |
| 3.05593 | 0.174375 | standard |
| 3.06368 | 0.50269 | standard |
| 3.07141 | 0.502152 | standard |
| 3.07913 | 0.174446 | standard |
| 1.31203 | 0.51014 | standard |
| 1.31798 | 1.0 | standard |
| 1.32393 | 0.51014 | standard |
| 3.05861 | 0.174416 | standard |
| 3.06455 | 0.503379 | standard |
| 3.0705 | 0.503379 | standard |
| 3.07645 | 0.174416 | standard |