2-Aminobenzothiazole
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02503 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9) | |
| Note 1 | 12,14?11,13 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-Aminobenzothiazole | 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 | |
|---|---|---|---|---|
| 11 | 7.375 | 7.373 | 8.19 | 0 |
| 12 | 0 | 7.196 | 0 | 8.405 |
| 13 | 0 | 0 | 7.473 | 0 |
| 14 | 0 | 0 | 0 | 7.716 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.18263 | 0.410081 | standard |
| 7.19547 | 0.687647 | standard |
| 7.20885 | 0.492602 | standard |
| 7.36176 | 0.423579 | standard |
| 7.37499 | 0.762373 | standard |
| 7.38758 | 0.485695 | standard |
| 7.46644 | 1.0 | standard |
| 7.48008 | 0.761893 | standard |
| 7.70886 | 0.905731 | standard |
| 7.72284 | 0.859642 | standard |
| 6.94557 | 0.0450671 | standard |
| 7.02184 | 0.0804591 | standard |
| 7.06508 | 0.107491 | standard |
| 7.14133 | 0.189727 | standard |
| 7.25331 | 0.280402 | standard |
| 7.37811 | 1.0 | standard |
| 7.41363 | 0.833169 | standard |
| 7.48425 | 0.572169 | standard |
| 7.63335 | 0.466837 | standard |
| 7.76514 | 0.132275 | standard |
| 7.83735 | 0.22643 | standard |
| 7.03949 | 0.0900622 | standard |
| 7.07344 | 0.116788 | standard |
| 7.1328 | 0.202738 | standard |
| 7.16467 | 0.264636 | standard |
| 7.24214 | 0.399484 | standard |
| 7.26683 | 0.430192 | standard |
| 7.29662 | 0.4962 | standard |
| 7.37204 | 1.0 | standard |
| 7.43312 | 0.862003 | standard |
| 7.46231 | 0.871515 | standard |
| 7.55886 | 0.181286 | standard |
| 7.65818 | 0.641385 | standard |
| 7.79229 | 0.402231 | standard |
| 7.87673 | 0.0360131 | standard |
| 7.0847 | 0.110343 | standard |
| 7.10004 | 0.123194 | standard |
| 7.17555 | 0.305116 | standard |
| 7.20047 | 0.188361 | standard |
| 7.2775 | 0.562201 | standard |
| 7.37266 | 0.702798 | standard |
| 7.44384 | 1.0 | standard |
| 7.53367 | 0.159019 | standard |
| 7.67122 | 0.639996 | standard |
| 7.77104 | 0.437377 | standard |
| 7.86621 | 0.0172801 | standard |
| 7.10892 | 0.124484 | standard |
| 7.17941 | 0.306571 | standard |
| 7.25253 | 0.298442 | standard |
| 7.27059 | 0.397108 | standard |
| 7.37339 | 0.603924 | standard |
| 7.44249 | 1.00001 | standard |
| 7.52767 | 0.160099 | standard |
| 7.67549 | 0.607855 | standard |
| 7.76446 | 0.433541 | standard |
| 7.11593 | 0.149989 | standard |
| 7.18228 | 0.356928 | standard |
| 7.25196 | 0.338423 | standard |
| 7.26305 | 0.379492 | standard |
| 7.29569 | 0.294173 | standard |
| 7.37376 | 0.631692 | standard |
| 7.44239 | 1.00001 | standard |
| 7.52268 | 0.193495 | standard |
| 7.67891 | 0.678085 | standard |
| 7.75945 | 0.501909 | standard |
| 7.15486 | 0.282588 | standard |
| 7.19142 | 0.536526 | standard |
| 7.2317 | 0.473842 | standard |
| 7.33476 | 0.334765 | standard |
| 7.37488 | 0.660807 | standard |
| 7.41049 | 0.489043 | standard |
| 7.45684 | 1.00001 | standard |
| 7.49724 | 0.447555 | standard |
| 7.69582 | 0.809228 | standard |
| 7.73736 | 0.694116 | standard |
| 7.1688 | 0.336197 | standard |
| 7.19387 | 0.601217 | standard |
| 7.2208 | 0.480778 | standard |
| 7.34828 | 0.368062 | standard |
| 7.37502 | 0.691674 | standard |
| 7.39953 | 0.478634 | standard |
| 7.46109 | 1.0 | standard |
| 7.48824 | 0.58132 | standard |
| 7.70219 | 0.844623 | standard |
| 7.73007 | 0.761529 | standard |
| 7.17579 | 0.369871 | standard |
| 7.19482 | 0.644678 | standard |
| 7.21495 | 0.485657 | standard |
| 7.35502 | 0.392024 | standard |
| 7.375 | 0.722258 | standard |
| 7.39368 | 0.479192 | standard |
| 7.46367 | 1.0 | standard |
| 7.48406 | 0.66509 | standard |
| 7.70551 | 0.870307 | standard |
| 7.72645 | 0.804944 | standard |
| 7.1799 | 0.393282 | standard |
| 7.19526 | 0.673593 | standard |
| 7.21128 | 0.490343 | standard |
| 7.35908 | 0.410507 | standard |
| 7.37497 | 0.746797 | standard |
| 7.39006 | 0.482925 | standard |
| 7.4653 | 1.00053 | standard |
| 7.48166 | 0.722649 | standard |
| 7.70752 | 0.890888 | standard |
| 7.72427 | 0.836856 | standard |
| 7.18263 | 0.41008 | standard |
| 7.19547 | 0.687651 | standard |
| 7.20885 | 0.492602 | standard |
| 7.36176 | 0.423578 | standard |
| 7.37499 | 0.762375 | standard |
| 7.38758 | 0.485695 | standard |
| 7.46644 | 1.0 | standard |
| 7.48008 | 0.76189 | standard |
| 7.70886 | 0.90573 | standard |
| 7.72284 | 0.85964 | standard |
| 7.18456 | 0.423849 | standard |
| 7.19566 | 0.709523 | standard |
| 7.20706 | 0.495817 | standard |
| 7.36369 | 0.435544 | standard |
| 7.37497 | 0.77477 | standard |
| 7.3858 | 0.489463 | standard |
| 7.46729 | 1.00107 | standard |
| 7.47899 | 0.793535 | standard |
| 7.70985 | 0.919408 | standard |
| 7.72184 | 0.879116 | standard |
| 7.18535 | 0.428039 | standard |
| 7.19573 | 0.712966 | standard |
| 7.20632 | 0.495004 | standard |
| 7.36439 | 0.438782 | standard |
| 7.37494 | 0.78145 | standard |
| 7.3851 | 0.489342 | standard |
| 7.46763 | 1.0 | standard |
| 7.47854 | 0.805078 | standard |
| 7.71024 | 0.92208 | standard |
| 7.72145 | 0.884295 | standard |
| 7.18605 | 0.437034 | standard |
| 7.19575 | 0.709047 | standard |
| 7.20568 | 0.496544 | standard |
| 7.36508 | 0.442682 | standard |
| 7.37495 | 0.791723 | standard |
| 7.38451 | 0.490324 | standard |
| 7.46793 | 1.0 | standard |
| 7.47814 | 0.81612 | standard |
| 7.71054 | 0.92641 | standard |
| 7.72105 | 0.895038 | standard |
| 7.18714 | 0.448371 | standard |
| 7.19577 | 0.730274 | standard |
| 7.20468 | 0.489201 | standard |
| 7.36617 | 0.449158 | standard |
| 7.37497 | 0.796507 | standard |
| 7.38342 | 0.492355 | standard |
| 7.46843 | 1.0 | standard |
| 7.47755 | 0.834682 | standard |
| 7.71114 | 0.917538 | standard |
| 7.72046 | 0.917535 | standard |
| 7.18763 | 0.453227 | standard |
| 7.19579 | 0.734033 | standard |
| 7.20419 | 0.492391 | standard |
| 7.36667 | 0.453998 | standard |
| 7.37498 | 0.791437 | standard |
| 7.38302 | 0.49497 | standard |
| 7.46868 | 1.00198 | standard |
| 7.47725 | 0.846279 | standard |
| 7.71133 | 0.924902 | standard |
| 7.72026 | 0.924898 | standard |
| 7.18803 | 0.456039 | standard |
| 7.19583 | 0.735339 | standard |
| 7.20379 | 0.493601 | standard |
| 7.36706 | 0.456841 | standard |
| 7.37499 | 0.782997 | standard |
| 7.38263 | 0.495964 | standard |
| 7.46887 | 1.00219 | standard |
| 7.47705 | 0.853915 | standard |
| 7.71163 | 0.929436 | standard |
| 7.71996 | 0.929433 | standard |
| 7.18991 | 0.466365 | standard |
| 7.19589 | 0.74813 | standard |
| 7.20201 | 0.49551 | standard |
| 7.36895 | 0.46691 | standard |
| 7.37495 | 0.823698 | standard |
| 7.38084 | 0.497372 | standard |
| 7.46972 | 1.0 | standard |
| 7.47606 | 0.882396 | standard |
| 7.71252 | 0.941161 | standard |
| 7.71897 | 0.94116 | standard |