2-(Methylthio)pyrido[3,2-d][1,3]thiazole
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04695 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H6N2S2/c1-10-7-9-5-3-2-4-8-6(5)11-7/h2-4H,1H3 | |
| Note 1 | 16?17 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-(Methylthio)pyrido[3,2-d][1,3]thiazole | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 12 | 13 | 14 | 15 | 16 | 17 | |
|---|---|---|---|---|---|---|
| 12 | 2.817 | -14.0 | -14.0 | 0 | 0 | 0 |
| 13 | 0 | 2.817 | -14.0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 2.817 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.555 | 8.266 | 4.98 |
| 16 | 0 | 0 | 0 | 0 | 8.184 | 1.738 |
| 17 | 0 | 0 | 0 | 0 | 0 | 8.46 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.81688 | 1.0 | standard |
| 7.54382 | 0.0878411 | standard |
| 7.55207 | 0.0942847 | standard |
| 7.55757 | 0.0950516 | standard |
| 7.56581 | 0.0887691 | standard |
| 8.17583 | 0.106784 | standard |
| 8.17841 | 0.107814 | standard |
| 8.1896 | 0.106732 | standard |
| 8.19218 | 0.105763 | standard |
| 8.45516 | 0.109474 | standard |
| 8.45777 | 0.114255 | standard |
| 8.46342 | 0.115425 | standard |
| 8.46589 | 0.110809 | standard |
| 2.81688 | 1.0 | standard |
| 7.37078 | 0.0562721 | standard |
| 7.49099 | 0.0744891 | standard |
| 7.57784 | 0.104912 | standard |
| 7.69767 | 0.132146 | standard |
| 8.07589 | 0.122561 | standard |
| 8.11693 | 0.156168 | standard |
| 8.28314 | 0.081655 | standard |
| 8.32753 | 0.100891 | standard |
| 8.3839 | 0.147794 | standard |
| 8.42671 | 0.120394 | standard |
| 8.50363 | 0.111306 | standard |
| 8.54564 | 0.0898671 | standard |
| 2.81688 | 1.0 | standard |
| 7.436 | 0.065345 | standard |
| 7.51774 | 0.0821481 | standard |
| 7.57363 | 0.102646 | standard |
| 7.65527 | 0.11666 | standard |
| 8.10938 | 0.119799 | standard |
| 8.13526 | 0.139204 | standard |
| 8.24677 | 0.0843561 | standard |
| 8.2731 | 0.0908041 | standard |
| 8.40894 | 0.128184 | standard |
| 8.43556 | 0.117395 | standard |
| 8.48982 | 0.112193 | standard |
| 8.51611 | 0.096162 | standard |
| 2.81688 | 1.0 | standard |
| 7.46729 | 0.070512 | standard |
| 7.52903 | 0.085786 | standard |
| 7.57035 | 0.101223 | standard |
| 7.63208 | 0.109238 | standard |
| 8.12692 | 0.117543 | standard |
| 8.14599 | 0.131083 | standard |
| 8.22996 | 0.0891741 | standard |
| 8.24916 | 0.0943594 | standard |
| 8.4215 | 0.123124 | standard |
| 8.44095 | 0.116983 | standard |
| 8.48249 | 0.112919 | standard |
| 8.50183 | 0.0995541 | standard |
| 2.81688 | 1.0 | standard |
| 7.47748 | 0.0722636 | standard |
| 7.53246 | 0.086839 | standard |
| 7.56917 | 0.100572 | standard |
| 7.62406 | 0.106732 | standard |
| 8.13292 | 0.116675 | standard |
| 8.14975 | 0.128398 | standard |
| 8.22452 | 0.09097 | standard |
| 8.24143 | 0.0957111 | standard |
| 8.42576 | 0.121551 | standard |
| 8.44291 | 0.116822 | standard |
| 8.48007 | 0.113127 | standard |
| 8.49711 | 0.100701 | standard |
| 2.81688 | 1.0 | standard |
| 7.4855 | 0.0737352 | standard |
| 7.53511 | 0.0877566 | standard |
| 7.56798 | 0.100119 | standard |
| 7.61752 | 0.104784 | standard |
| 8.13768 | 0.115741 | standard |
| 8.15281 | 0.126189 | standard |
| 8.2202 | 0.0924268 | standard |
| 8.23539 | 0.0967909 | standard |
| 8.42913 | 0.120242 | standard |
| 8.44454 | 0.116504 | standard |
| 8.47813 | 0.113251 | standard |
| 8.49347 | 0.101548 | standard |
| 2.81688 | 1.0 | standard |
| 7.52105 | 0.08195 | standard |
| 7.5459 | 0.0903311 | standard |
| 7.56228 | 0.0989041 | standard |
| 7.58711 | 0.0949578 | standard |
| 8.16025 | 0.11256 | standard |
| 8.16771 | 0.116271 | standard |
| 8.20145 | 0.100455 | standard |
| 8.20892 | 0.101573 | standard |
| 8.4447 | 0.112943 | standard |
| 8.45227 | 0.115016 | standard |
| 8.46924 | 0.115194 | standard |
| 8.47679 | 0.108128 | standard |
| 2.81688 | 1.0 | standard |
| 7.53253 | 0.0849008 | standard |
| 7.54913 | 0.0916032 | standard |
| 7.56002 | 0.0978812 | standard |
| 7.57661 | 0.0917139 | standard |
| 8.16793 | 0.11071 | standard |
| 8.17295 | 0.112312 | standard |
| 8.19547 | 0.103538 | standard |
| 8.20049 | 0.103102 | standard |
| 8.44996 | 0.111135 | standard |
| 8.45491 | 0.115079 | standard |
| 8.46635 | 0.115665 | standard |
| 8.4713 | 0.110508 | standard |
| 2.81688 | 1.0 | standard |
| 7.53818 | 0.0864529 | standard |
| 7.5506 | 0.0931263 | standard |
| 7.55874 | 0.0965124 | standard |
| 7.57126 | 0.0900817 | standard |
| 8.17189 | 0.109395 | standard |
| 8.17562 | 0.110317 | standard |
| 8.19261 | 0.10665 | standard |
| 8.1962 | 0.105702 | standard |
| 8.45251 | 0.110325 | standard |
| 8.45629 | 0.114919 | standard |
| 8.46488 | 0.114912 | standard |
| 8.46866 | 0.110297 | standard |
| 2.81688 | 1.0 | standard |
| 7.54155 | 0.0872896 | standard |
| 7.55158 | 0.0940251 | standard |
| 7.55805 | 0.0957823 | standard |
| 7.56799 | 0.089229 | standard |
| 8.17431 | 0.108464 | standard |
| 8.17726 | 0.109377 | standard |
| 8.19085 | 0.107136 | standard |
| 8.1938 | 0.106207 | standard |
| 8.45413 | 0.110503 | standard |
| 8.45713 | 0.11501 | standard |
| 8.46405 | 0.115006 | standard |
| 8.46704 | 0.110501 | standard |
| 2.81688 | 1.0 | standard |
| 7.54382 | 0.0878811 | standard |
| 7.55207 | 0.0943349 | standard |
| 7.55757 | 0.0951935 | standard |
| 7.56581 | 0.0888121 | standard |
| 8.17583 | 0.106929 | standard |
| 8.17841 | 0.107889 | standard |
| 8.1896 | 0.106781 | standard |
| 8.19218 | 0.105811 | standard |
| 8.45516 | 0.10955 | standard |
| 8.45777 | 0.114404 | standard |
| 8.46342 | 0.115485 | standard |
| 8.46589 | 0.110863 | standard |
| 2.81688 | 1.0 | standard |
| 7.54541 | 0.0882237 | standard |
| 7.55256 | 0.094925 | standard |
| 7.55717 | 0.0949241 | standard |
| 7.56433 | 0.0881477 | standard |
| 8.17701 | 0.107335 | standard |
| 8.17912 | 0.10825 | standard |
| 8.1888 | 0.108229 | standard |
| 8.1909 | 0.107259 | standard |
| 8.45594 | 0.110505 | standard |
| 8.45807 | 0.115043 | standard |
| 8.463 | 0.115024 | standard |
| 8.46514 | 0.110429 | standard |
| 2.81688 | 1.0 | standard |
| 7.546 | 0.0882147 | standard |
| 7.55266 | 0.0945778 | standard |
| 7.55708 | 0.0943051 | standard |
| 7.56363 | 0.0880153 | standard |
| 8.1775 | 0.107502 | standard |
| 8.17942 | 0.108651 | standard |
| 8.18849 | 0.108665 | standard |
| 8.19041 | 0.107559 | standard |
| 8.45633 | 0.11107 | standard |
| 8.45828 | 0.115435 | standard |
| 8.46278 | 0.114326 | standard |
| 8.46487 | 0.109201 | standard |
| 2.81688 | 1.0 | standard |
| 7.5466 | 0.0882286 | standard |
| 7.55286 | 0.0949698 | standard |
| 7.55688 | 0.0949698 | standard |
| 7.56314 | 0.0882287 | standard |
| 8.17787 | 0.107122 | standard |
| 8.17974 | 0.108053 | standard |
| 8.18818 | 0.108053 | standard |
| 8.19004 | 0.107123 | standard |
| 8.4565 | 0.110282 | standard |
| 8.45839 | 0.114885 | standard |
| 8.46268 | 0.114885 | standard |
| 8.46457 | 0.110282 | standard |
| 2.81688 | 1.0 | standard |
| 7.54749 | 0.0882106 | standard |
| 7.55305 | 0.0947557 | standard |
| 7.55668 | 0.0947367 | standard |
| 7.56225 | 0.0882106 | standard |
| 8.17854 | 0.106304 | standard |
| 8.18026 | 0.107279 | standard |
| 8.18777 | 0.109102 | standard |
| 8.18935 | 0.108192 | standard |
| 8.45699 | 0.111375 | standard |
| 8.45859 | 0.115696 | standard |
| 8.46249 | 0.115715 | standard |
| 8.46408 | 0.11138 | standard |
| 2.81688 | 1.0 | standard |
| 7.54788 | 0.0882167 | standard |
| 7.55315 | 0.0947759 | standard |
| 7.55658 | 0.0947611 | standard |
| 7.56185 | 0.0876158 | standard |
| 8.17885 | 0.108156 | standard |
| 8.18034 | 0.109054 | standard |
| 8.18757 | 0.108886 | standard |
| 8.18906 | 0.107571 | standard |
| 8.45718 | 0.111369 | standard |
| 8.45869 | 0.115716 | standard |
| 8.46238 | 0.115567 | standard |
| 8.46389 | 0.110793 | standard |
| 2.81688 | 1.0 | standard |
| 7.54828 | 0.088282 | standard |
| 7.55325 | 0.0949261 | standard |
| 7.55648 | 0.0949331 | standard |
| 7.56145 | 0.0880301 | standard |
| 8.17914 | 0.108438 | standard |
| 8.18055 | 0.109307 | standard |
| 8.18736 | 0.109245 | standard |
| 8.18877 | 0.108193 | standard |
| 8.45737 | 0.111656 | standard |
| 8.4588 | 0.116066 | standard |
| 8.46228 | 0.116002 | standard |
| 8.4637 | 0.111424 | standard |
| 2.81688 | 1.0 | standard |
| 7.54977 | 0.0881504 | standard |
| 7.55364 | 0.0945337 | standard |
| 7.55619 | 0.0945929 | standard |
| 7.55997 | 0.0883485 | standard |
| 8.18018 | 0.105854 | standard |
| 8.18139 | 0.106888 | standard |
| 8.18652 | 0.10691 | standard |
| 8.18773 | 0.105928 | standard |
| 8.45801 | 0.108975 | standard |
| 8.45923 | 0.11373 | standard |
| 8.46184 | 0.113799 | standard |
| 8.46306 | 0.108995 | standard |