3-Chloro-4-(pyridin-3-yl)-1,2,5-thiadiazole
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04605 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H4ClN3S/c8-7-6(10-12-11-7)5-2-1-3-9-4-5/h1-4H | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-Chloro-4-(pyridin-3-yl)-1,2,5-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 | |
|---|---|---|---|---|
| 13 | 7.645 | 8.966 | 4.919 | 0 |
| 14 | 0 | 8.411 | 2.061 | 2.061 |
| 15 | 0 | 0 | 8.682 | 0.587 |
| 16 | 0 | 0 | 0 | 9.052 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.63339 | 0.461864 | standard |
| 7.64162 | 0.48477 | standard |
| 7.64834 | 0.485104 | standard |
| 7.65647 | 0.462342 | standard |
| 8.40017 | 0.327649 | standard |
| 8.40327 | 0.53259 | standard |
| 8.40626 | 0.343891 | standard |
| 8.41514 | 0.343896 | standard |
| 8.41812 | 0.532598 | standard |
| 8.42122 | 0.32766 | standard |
| 8.67617 | 0.525786 | standard |
| 8.67904 | 0.558478 | standard |
| 8.68408 | 0.55429 | standard |
| 8.6871 | 0.520092 | standard |
| 9.05016 | 1.00001 | standard |
| 9.05304 | 0.987348 | standard |
| 7.4537 | 0.294003 | standard |
| 7.5728 | 0.370331 | standard |
| 7.67816 | 0.514857 | standard |
| 7.797 | 0.629181 | standard |
| 8.31192 | 0.645112 | standard |
| 8.35957 | 0.489714 | standard |
| 8.5399 | 0.470458 | standard |
| 8.5975 | 0.822652 | standard |
| 8.64981 | 0.57212 | standard |
| 8.72064 | 0.555398 | standard |
| 8.76677 | 0.421934 | standard |
| 9.03122 | 1.0 | standard |
| 9.07139 | 0.915015 | standard |
| 7.5212 | 0.344697 | standard |
| 7.60197 | 0.414052 | standard |
| 7.67055 | 0.513398 | standard |
| 7.75122 | 0.577064 | standard |
| 8.34187 | 0.615482 | standard |
| 8.37349 | 0.437801 | standard |
| 8.4612 | 0.262759 | standard |
| 8.49142 | 0.437174 | standard |
| 8.52319 | 0.319317 | standard |
| 8.6286 | 0.602709 | standard |
| 8.65936 | 0.546461 | standard |
| 8.70785 | 0.551035 | standard |
| 8.73798 | 0.448757 | standard |
| 9.03757 | 1.0 | standard |
| 9.06548 | 0.93858 | standard |
| 7.55357 | 0.373967 | standard |
| 7.61456 | 0.436207 | standard |
| 7.66557 | 0.511844 | standard |
| 7.7265 | 0.551512 | standard |
| 8.33623 | 0.34579 | standard |
| 8.35792 | 0.600228 | standard |
| 8.38155 | 0.414323 | standard |
| 8.44716 | 0.278507 | standard |
| 8.47002 | 0.458199 | standard |
| 8.49355 | 0.31352 | standard |
| 8.64145 | 0.577886 | standard |
| 8.66424 | 0.551821 | standard |
| 8.70116 | 0.55403 | standard |
| 8.72353 | 0.464415 | standard |
| 9.04098 | 1.0 | standard |
| 9.06222 | 0.953739 | standard |
| 7.56421 | 0.381488 | standard |
| 7.61851 | 0.440294 | standard |
| 7.66373 | 0.507444 | standard |
| 7.71798 | 0.539217 | standard |
| 8.34389 | 0.342197 | standard |
| 8.36349 | 0.590293 | standard |
| 8.3844 | 0.404083 | standard |
| 8.44279 | 0.283133 | standard |
| 8.46309 | 0.463681 | standard |
| 8.48389 | 0.312676 | standard |
| 8.64578 | 0.570723 | standard |
| 8.66597 | 0.550997 | standard |
| 8.69901 | 0.553277 | standard |
| 8.71873 | 0.471733 | standard |
| 9.04218 | 1.0 | standard |
| 9.06109 | 0.957997 | standard |
| 7.57263 | 0.389212 | standard |
| 7.62152 | 0.445469 | standard |
| 7.66215 | 0.505898 | standard |
| 7.71105 | 0.531541 | standard |
| 8.35035 | 0.341982 | standard |
| 8.36792 | 0.585083 | standard |
| 8.38675 | 0.397259 | standard |
| 8.43928 | 0.287861 | standard |
| 8.45761 | 0.470029 | standard |
| 8.47632 | 0.313363 | standard |
| 8.64925 | 0.565552 | standard |
| 8.6674 | 0.550764 | standard |
| 8.69711 | 0.553594 | standard |
| 8.7151 | 0.476547 | standard |
| 9.04308 | 1.0 | standard |
| 9.06021 | 0.962284 | standard |
| 7.60957 | 0.431013 | standard |
| 7.63411 | 0.473163 | standard |
| 7.65437 | 0.504172 | standard |
| 7.67885 | 0.504147 | standard |
| 8.37978 | 0.344409 | standard |
| 8.38876 | 0.567266 | standard |
| 8.39814 | 0.36961 | standard |
| 8.42439 | 0.320956 | standard |
| 8.43355 | 0.507637 | standard |
| 8.44283 | 0.320991 | standard |
| 8.66521 | 0.552245 | standard |
| 8.67427 | 0.560561 | standard |
| 8.68924 | 0.561509 | standard |
| 8.69824 | 0.506462 | standard |
| 9.04735 | 1.00001 | standard |
| 9.05594 | 0.997831 | standard |
| 7.6216 | 0.448319 | standard |
| 7.63796 | 0.4717 | standard |
| 7.6514 | 0.505015 | standard |
| 7.66776 | 0.483452 | standard |
| 8.38993 | 0.340164 | standard |
| 8.39593 | 0.556646 | standard |
| 8.40209 | 0.361329 | standard |
| 8.41965 | 0.327663 | standard |
| 8.42576 | 0.515858 | standard |
| 8.43199 | 0.322832 | standard |
| 8.6707 | 0.534897 | standard |
| 8.67661 | 0.55346 | standard |
| 8.68668 | 0.566272 | standard |
| 8.69267 | 0.520752 | standard |
| 9.04873 | 0.993541 | standard |
| 9.05453 | 1.00001 | standard |
| 7.62745 | 0.454845 | standard |
| 7.63974 | 0.478422 | standard |
| 7.64982 | 0.503536 | standard |
| 7.66211 | 0.481332 | standard |
| 8.39503 | 0.342778 | standard |
| 8.3996 | 0.553849 | standard |
| 8.40423 | 0.354007 | standard |
| 8.41735 | 0.336129 | standard |
| 8.42199 | 0.523733 | standard |
| 8.42656 | 0.324237 | standard |
| 8.67339 | 0.528732 | standard |
| 8.67785 | 0.562852 | standard |
| 8.6854 | 0.562849 | standard |
| 8.68986 | 0.528722 | standard |
| 9.04944 | 1.00002 | standard |
| 9.05374 | 1.00002 | standard |
| 7.63101 | 0.452926 | standard |
| 7.64083 | 0.475991 | standard |
| 7.64893 | 0.4959 | standard |
| 7.65875 | 0.473909 | standard |
| 8.39806 | 0.335798 | standard |
| 8.40178 | 0.545653 | standard |
| 8.4054 | 0.351111 | standard |
| 8.41595 | 0.332918 | standard |
| 8.41972 | 0.521679 | standard |
| 8.42328 | 0.325387 | standard |
| 8.67502 | 0.521713 | standard |
| 8.67865 | 0.556595 | standard |
| 8.6846 | 0.556593 | standard |
| 8.68823 | 0.521708 | standard |
| 9.0499 | 0.989546 | standard |
| 9.05336 | 1.00016 | standard |
| 7.63339 | 0.461862 | standard |
| 7.64162 | 0.484769 | standard |
| 7.64834 | 0.485102 | standard |
| 7.65647 | 0.462339 | standard |
| 8.40017 | 0.32765 | standard |
| 8.40327 | 0.532589 | standard |
| 8.40626 | 0.343892 | standard |
| 8.41514 | 0.343897 | standard |
| 8.41812 | 0.532597 | standard |
| 8.42122 | 0.327661 | standard |
| 8.67617 | 0.525788 | standard |
| 8.67904 | 0.55848 | standard |
| 8.68408 | 0.554292 | standard |
| 8.6871 | 0.520093 | standard |
| 9.05016 | 1.00001 | standard |
| 9.05304 | 0.987349 | standard |
| 7.63507 | 0.462961 | standard |
| 7.64211 | 0.486098 | standard |
| 7.64784 | 0.486098 | standard |
| 7.65488 | 0.462961 | standard |
| 8.40176 | 0.334544 | standard |
| 8.40425 | 0.533965 | standard |
| 8.40694 | 0.339875 | standard |
| 8.4145 | 0.345578 | standard |
| 8.41703 | 0.534099 | standard |
| 8.41969 | 0.328446 | standard |
| 8.67686 | 0.524311 | standard |
| 8.67949 | 0.559262 | standard |
| 8.68377 | 0.562421 | standard |
| 8.68627 | 0.521203 | standard |
| 9.05038 | 1.00021 | standard |
| 9.05281 | 0.985121 | standard |
| 7.63577 | 0.469741 | standard |
| 7.64231 | 0.493314 | standard |
| 7.64765 | 0.493314 | standard |
| 7.65419 | 0.469741 | standard |
| 8.4023 | 0.336463 | standard |
| 8.4047 | 0.541137 | standard |
| 8.40713 | 0.347844 | standard |
| 8.41413 | 0.344328 | standard |
| 8.41664 | 0.539263 | standard |
| 8.41911 | 0.332605 | standard |
| 8.67717 | 0.528407 | standard |
| 8.67958 | 0.562709 | standard |
| 8.6836 | 0.573292 | standard |
| 8.68597 | 0.531002 | standard |
| 9.05047 | 1.00013 | standard |
| 9.0528 | 1.00013 | standard |
| 7.63626 | 0.465189 | standard |
| 7.64241 | 0.488203 | standard |
| 7.64745 | 0.488203 | standard |
| 7.65359 | 0.465189 | standard |
| 8.40277 | 0.331422 | standard |
| 8.40505 | 0.535479 | standard |
| 8.40736 | 0.34284 | standard |
| 8.41393 | 0.342842 | standard |
| 8.41625 | 0.535483 | standard |
| 8.41853 | 0.331427 | standard |
| 8.67748 | 0.528463 | standard |
| 8.67975 | 0.562859 | standard |
| 8.6835 | 0.562858 | standard |
| 8.68576 | 0.528461 | standard |
| 9.05049 | 1.00056 | standard |
| 9.05268 | 1.00056 | standard |
| 7.63725 | 0.465247 | standard |
| 7.6427 | 0.48759 | standard |
| 7.64725 | 0.487591 | standard |
| 7.6527 | 0.465247 | standard |
| 8.40363 | 0.331767 | standard |
| 8.40564 | 0.533223 | standard |
| 8.40782 | 0.336479 | standard |
| 8.41361 | 0.343795 | standard |
| 8.41565 | 0.53617 | standard |
| 8.41766 | 0.33241 | standard |
| 8.67789 | 0.528065 | standard |
| 8.67995 | 0.553089 | standard |
| 8.68331 | 0.55715 | standard |
| 8.68525 | 0.524103 | standard |
| 9.05061 | 1.0005 | standard |
| 9.05259 | 0.981108 | standard |
| 7.63765 | 0.466043 | standard |
| 7.6429 | 0.489213 | standard |
| 7.64715 | 0.489733 | standard |
| 7.65231 | 0.466793 | standard |
| 8.404 | 0.331544 | standard |
| 8.40594 | 0.536563 | standard |
| 8.4079 | 0.3432 | standard |
| 8.41339 | 0.343202 | standard |
| 8.41535 | 0.536565 | standard |
| 8.41729 | 0.331546 | standard |
| 8.6781 | 0.528398 | standard |
| 8.68001 | 0.562984 | standard |
| 8.68323 | 0.555755 | standard |
| 8.68503 | 0.534259 | standard |
| 9.05071 | 1.00039 | standard |
| 9.05256 | 1.00039 | standard |
| 7.63804 | 0.4694 | standard |
| 7.643 | 0.492533 | standard |
| 7.64705 | 0.493097 | standard |
| 7.65191 | 0.470209 | standard |
| 8.40445 | 0.342472 | standard |
| 8.40613 | 0.542659 | standard |
| 8.40801 | 0.344796 | standard |
| 8.41328 | 0.344204 | standard |
| 8.41516 | 0.539296 | standard |
| 8.41701 | 0.332662 | standard |
| 8.6783 | 0.528627 | standard |
| 8.68011 | 0.563091 | standard |
| 8.68317 | 0.570438 | standard |
| 8.68482 | 0.538586 | standard |
| 9.05071 | 1.00037 | standard |
| 9.05246 | 1.00037 | standard |
| 7.63963 | 0.471064 | standard |
| 7.6435 | 0.495205 | standard |
| 7.64656 | 0.495914 | standard |
| 7.65033 | 0.472094 | standard |
| 8.40583 | 0.336238 | standard |
| 8.40723 | 0.543369 | standard |
| 8.40865 | 0.348089 | standard |
| 8.41264 | 0.34809 | standard |
| 8.41407 | 0.543369 | standard |
| 8.41546 | 0.336239 | standard |
| 8.67902 | 0.538784 | standard |
| 8.68043 | 0.573269 | standard |
| 8.68279 | 0.560628 | standard |
| 8.68412 | 0.528574 | standard |
| 9.05095 | 1.00001 | standard |
| 9.05223 | 1.00001 | standard |