5-Methyl-2,1,3-benzothiadiazole
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03986 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H6N2S/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 5-Methyl-2,1,3-benzothiadiazole | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 11 | 12 | 13 | 14 | 15 | 16 | |
|---|---|---|---|---|---|---|
| 11 | 2.538 | -14.0 | -14.0 | 0 | 0 | 0 |
| 12 | 0 | 2.538 | -14.0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 2.538 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 7.608 | 11.252 | 1.929 |
| 15 | 0 | 0 | 0 | 0 | 7.917 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 7.81 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.53787 | 1.0 | standard |
| 7.59724 | 0.0971757 | standard |
| 7.60008 | 0.0975752 | standard |
| 7.61598 | 0.109765 | standard |
| 7.61882 | 0.109417 | standard |
| 7.8084 | 0.202379 | standard |
| 7.81135 | 0.202383 | standard |
| 7.90812 | 0.178111 | standard |
| 7.92686 | 0.158035 | standard |
| 2.53787 | 1.0 | standard |
| 7.39567 | 0.0362011 | standard |
| 7.43197 | 0.0409951 | standard |
| 7.7113 | 0.249712 | standard |
| 7.82955 | 0.457526 | standard |
| 8.11125 | 0.057513 | standard |
| 2.53787 | 1.0 | standard |
| 7.47532 | 0.0502231 | standard |
| 7.50121 | 0.0563992 | standard |
| 7.66273 | 0.144796 | standard |
| 7.68802 | 0.185365 | standard |
| 7.79846 | 0.258972 | standard |
| 7.84821 | 0.314853 | standard |
| 8.03677 | 0.083296 | standard |
| 2.53787 | 1.0 | standard |
| 7.51255 | 0.059951 | standard |
| 7.53272 | 0.0665671 | standard |
| 7.65299 | 0.136946 | standard |
| 7.67298 | 0.162714 | standard |
| 7.80027 | 0.234005 | standard |
| 7.82054 | 0.212206 | standard |
| 7.86212 | 0.255617 | standard |
| 8.00257 | 0.100138 | standard |
| 2.53787 | 1.0 | standard |
| 7.5245 | 0.0636312 | standard |
| 7.54265 | 0.0702456 | standard |
| 7.64921 | 0.133494 | standard |
| 7.66741 | 0.155411 | standard |
| 7.80113 | 0.227787 | standard |
| 7.81922 | 0.20438 | standard |
| 7.86695 | 0.242537 | standard |
| 7.99175 | 0.105635 | standard |
| 2.53787 | 1.0 | standard |
| 7.53383 | 0.0668336 | standard |
| 7.55028 | 0.0733395 | standard |
| 7.64609 | 0.131041 | standard |
| 7.66262 | 0.149881 | standard |
| 7.80182 | 0.223322 | standard |
| 7.81835 | 0.201497 | standard |
| 7.87094 | 0.233134 | standard |
| 7.98328 | 0.111668 | standard |
| 2.53787 | 1.0 | standard |
| 7.57332 | 0.0830676 | standard |
| 7.58195 | 0.0874886 | standard |
| 7.62956 | 0.117622 | standard |
| 7.63818 | 0.124798 | standard |
| 7.80567 | 0.211239 | standard |
| 7.81416 | 0.199653 | standard |
| 7.8916 | 0.199098 | standard |
| 7.94784 | 0.13888 | standard |
| 2.53787 | 1.0 | standard |
| 7.58552 | 0.0896793 | standard |
| 7.59131 | 0.0922822 | standard |
| 7.62312 | 0.114511 | standard |
| 7.62878 | 0.117974 | standard |
| 7.80702 | 0.207689 | standard |
| 7.81275 | 0.201811 | standard |
| 7.89959 | 0.188534 | standard |
| 7.93708 | 0.14842 | standard |
| 2.53787 | 1.0 | standard |
| 7.59148 | 0.0938557 | standard |
| 7.59573 | 0.0948811 | standard |
| 7.61964 | 0.112062 | standard |
| 7.6239 | 0.113216 | standard |
| 7.80768 | 0.204165 | standard |
| 7.81206 | 0.202143 | standard |
| 7.90376 | 0.183201 | standard |
| 7.93192 | 0.153171 | standard |
| 2.53787 | 1.0 | standard |
| 7.595 | 0.0962888 | standard |
| 7.59835 | 0.0966709 | standard |
| 7.6174 | 0.109976 | standard |
| 7.62087 | 0.109752 | standard |
| 7.80814 | 0.203542 | standard |
| 7.81161 | 0.202382 | standard |
| 7.90633 | 0.180143 | standard |
| 7.92885 | 0.155448 | standard |
| 2.53787 | 1.0 | standard |
| 7.59724 | 0.0971715 | standard |
| 7.60008 | 0.0975712 | standard |
| 7.61598 | 0.10976 | standard |
| 7.61882 | 0.109412 | standard |
| 7.8084 | 0.20237 | standard |
| 7.81135 | 0.202374 | standard |
| 7.90812 | 0.178101 | standard |
| 7.92686 | 0.158027 | standard |
| 2.53787 | 1.0 | standard |
| 7.59891 | 0.0985082 | standard |
| 7.60129 | 0.0989127 | standard |
| 7.61497 | 0.109367 | standard |
| 7.61735 | 0.108879 | standard |
| 7.80863 | 0.203862 | standard |
| 7.81107 | 0.203955 | standard |
| 7.90931 | 0.176629 | standard |
| 7.92548 | 0.159258 | standard |
| 2.53787 | 1.0 | standard |
| 7.59949 | 0.0983165 | standard |
| 7.6018 | 0.0987372 | standard |
| 7.61446 | 0.107635 | standard |
| 7.61677 | 0.107242 | standard |
| 7.80867 | 0.203273 | standard |
| 7.81098 | 0.203264 | standard |
| 7.9099 | 0.175387 | standard |
| 7.92488 | 0.16065 | standard |
| 2.53787 | 1.0 | standard |
| 7.60008 | 0.0990314 | standard |
| 7.6022 | 0.0993703 | standard |
| 7.61416 | 0.107848 | standard |
| 7.61628 | 0.107476 | standard |
| 7.80876 | 0.202885 | standard |
| 7.81094 | 0.202667 | standard |
| 7.9103 | 0.174813 | standard |
| 7.92438 | 0.161106 | standard |
| 2.53787 | 1.0 | standard |
| 7.60106 | 0.100004 | standard |
| 7.6029 | 0.100411 | standard |
| 7.61355 | 0.107895 | standard |
| 7.6154 | 0.107487 | standard |
| 7.80895 | 0.205227 | standard |
| 7.8108 | 0.205188 | standard |
| 7.9111 | 0.174142 | standard |
| 7.92359 | 0.161819 | standard |
| 2.53787 | 1.0 | standard |
| 7.60145 | 0.100046 | standard |
| 7.60321 | 0.100455 | standard |
| 7.61325 | 0.107514 | standard |
| 7.61501 | 0.107035 | standard |
| 7.80893 | 0.201827 | standard |
| 7.81082 | 0.201732 | standard |
| 7.91139 | 0.173821 | standard |
| 7.92319 | 0.162078 | standard |
| 2.53787 | 1.0 | standard |
| 7.60173 | 0.0986589 | standard |
| 7.60353 | 0.0990977 | standard |
| 7.61305 | 0.107357 | standard |
| 7.61472 | 0.106977 | standard |
| 7.80904 | 0.204887 | standard |
| 7.81071 | 0.204887 | standard |
| 7.91169 | 0.173532 | standard |
| 7.9229 | 0.162486 | standard |
| 2.53787 | 1.0 | standard |
| 7.6033 | 0.101584 | standard |
| 7.60463 | 0.10201 | standard |
| 7.61193 | 0.104346 | standard |
| 7.61326 | 0.10393 | standard |
| 7.80921 | 0.203209 | standard |
| 7.81054 | 0.203209 | standard |
| 7.91288 | 0.169914 | standard |
| 7.92161 | 0.166049 | standard |