Thieno[2,3-b]pyridine-2-carboxylic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03985 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H5NO2S/c10-8(11)6-4-5-2-1-3-9-7(5)12-6/h1-4H,(H,10,11) | |
| Note 1 | 14?15 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Thieno[2,3-b]pyridine-2-carboxylic acid | 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 | 7.494 | 8.295 | 4.931 | 0 |
| 14 | 0 | 8.347 | 0 | 0 |
| 15 | 0 | 0 | 8.588 | 0 |
| 16 | 0 | 0 | 0 | 7.817 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.48253 | 0.264912 | standard |
| 7.49077 | 0.284187 | standard |
| 7.49627 | 0.284187 | standard |
| 7.50451 | 0.264915 | standard |
| 7.81726 | 1.0 | standard |
| 8.34028 | 0.507241 | standard |
| 8.35406 | 0.507246 | standard |
| 8.58349 | 0.519751 | standard |
| 8.5917 | 0.519748 | standard |
| 7.31394 | 0.187995 | standard |
| 7.43586 | 0.24395 | standard |
| 7.52007 | 0.307693 | standard |
| 7.64182 | 0.378327 | standard |
| 7.81724 | 1.0 | standard |
| 8.25618 | 0.624869 | standard |
| 8.46406 | 0.461932 | standard |
| 8.52977 | 0.616517 | standard |
| 8.65177 | 0.468902 | standard |
| 7.37679 | 0.211298 | standard |
| 7.45869 | 0.259761 | standard |
| 7.51448 | 0.302185 | standard |
| 7.59626 | 0.332995 | standard |
| 7.81726 | 1.0 | standard |
| 8.28367 | 0.582718 | standard |
| 8.42166 | 0.439177 | standard |
| 8.54839 | 0.558246 | standard |
| 8.62979 | 0.485905 | standard |
| 7.40717 | 0.223694 | standard |
| 7.46879 | 0.266391 | standard |
| 7.51053 | 0.298006 | standard |
| 7.57197 | 0.313994 | standard |
| 7.81726 | 1.0 | standard |
| 8.29849 | 0.568758 | standard |
| 8.402 | 0.453085 | standard |
| 8.55782 | 0.55098 | standard |
| 8.61902 | 0.49496 | standard |
| 7.41717 | 0.227975 | standard |
| 7.47193 | 0.268422 | standard |
| 7.50905 | 0.296639 | standard |
| 7.56365 | 0.308038 | standard |
| 7.81726 | 1.0 | standard |
| 8.30359 | 0.561866 | standard |
| 8.39565 | 0.458124 | standard |
| 8.56104 | 0.546977 | standard |
| 8.61542 | 0.497615 | standard |
| 7.42509 | 0.231445 | standard |
| 7.47438 | 0.270055 | standard |
| 7.50777 | 0.295485 | standard |
| 7.55701 | 0.303331 | standard |
| 7.81726 | 1.0 | standard |
| 8.30771 | 0.556351 | standard |
| 8.39059 | 0.462497 | standard |
| 8.56356 | 0.543846 | standard |
| 8.6126 | 0.499667 | standard |
| 7.45995 | 0.247674 | standard |
| 7.48458 | 0.277121 | standard |
| 7.50128 | 0.289939 | standard |
| 7.52591 | 0.283422 | standard |
| 7.81726 | 1.0 | standard |
| 8.32689 | 0.531524 | standard |
| 8.36833 | 0.483853 | standard |
| 8.57538 | 0.531039 | standard |
| 8.6 | 0.509294 | standard |
| 7.47134 | 0.256901 | standard |
| 7.48773 | 0.276286 | standard |
| 7.49883 | 0.291459 | standard |
| 7.51531 | 0.273293 | standard |
| 7.81726 | 1.0 | standard |
| 8.33353 | 0.52325 | standard |
| 8.3612 | 0.491386 | standard |
| 8.57944 | 0.520096 | standard |
| 8.59575 | 0.520069 | standard |
| 7.47688 | 0.258688 | standard |
| 7.4893 | 0.278365 | standard |
| 7.49755 | 0.289789 | standard |
| 7.50996 | 0.271076 | standard |
| 7.81726 | 1.0 | standard |
| 8.33691 | 0.519221 | standard |
| 8.35763 | 0.495303 | standard |
| 8.58141 | 0.519799 | standard |
| 8.59372 | 0.519589 | standard |
| 7.48025 | 0.264788 | standard |
| 7.49018 | 0.283662 | standard |
| 7.49686 | 0.283811 | standard |
| 7.50669 | 0.265028 | standard |
| 7.81726 | 1.0 | standard |
| 8.33889 | 0.507156 | standard |
| 8.35554 | 0.507165 | standard |
| 8.5827 | 0.519998 | standard |
| 8.59249 | 0.519993 | standard |
| 7.48253 | 0.264912 | standard |
| 7.49077 | 0.284187 | standard |
| 7.49627 | 0.284189 | standard |
| 7.50451 | 0.264916 | standard |
| 7.81726 | 1.0 | standard |
| 8.34028 | 0.507241 | standard |
| 8.35406 | 0.507246 | standard |
| 8.58349 | 0.519752 | standard |
| 8.5917 | 0.519749 | standard |
| 7.48411 | 0.264959 | standard |
| 7.49116 | 0.284228 | standard |
| 7.49588 | 0.284229 | standard |
| 7.50293 | 0.264961 | standard |
| 7.81726 | 1.0 | standard |
| 8.34127 | 0.507248 | standard |
| 8.35307 | 0.507252 | standard |
| 8.58408 | 0.519819 | standard |
| 8.5911 | 0.519816 | standard |
| 7.48471 | 0.264679 | standard |
| 7.49136 | 0.283855 | standard |
| 7.49578 | 0.284073 | standard |
| 7.50233 | 0.265029 | standard |
| 7.81726 | 1.0 | standard |
| 8.34166 | 0.507253 | standard |
| 8.35267 | 0.507257 | standard |
| 8.58428 | 0.51997 | standard |
| 8.59081 | 0.519968 | standard |
| 7.4853 | 0.26499 | standard |
| 7.49146 | 0.284204 | standard |
| 7.49558 | 0.283975 | standard |
| 7.50184 | 0.264621 | standard |
| 7.81726 | 1.0 | standard |
| 8.34196 | 0.507124 | standard |
| 8.35237 | 0.507126 | standard |
| 8.58448 | 0.519889 | standard |
| 8.59061 | 0.519888 | standard |
| 7.48619 | 0.264992 | standard |
| 7.49165 | 0.283595 | standard |
| 7.49539 | 0.283596 | standard |
| 7.50085 | 0.264993 | standard |
| 7.81726 | 1.0 | standard |
| 8.34256 | 0.507169 | standard |
| 8.35178 | 0.507171 | standard |
| 8.58478 | 0.519282 | standard |
| 8.59031 | 0.519281 | standard |
| 7.48659 | 0.265022 | standard |
| 7.49175 | 0.283562 | standard |
| 7.49529 | 0.283286 | standard |
| 7.50055 | 0.264583 | standard |
| 7.81726 | 1.0 | standard |
| 8.34276 | 0.507185 | standard |
| 8.35148 | 0.507186 | standard |
| 8.58497 | 0.520039 | standard |
| 8.59012 | 0.520038 | standard |
| 7.48698 | 0.265251 | standard |
| 7.49185 | 0.283982 | standard |
| 7.49519 | 0.283685 | standard |
| 7.50016 | 0.264779 | standard |
| 7.81726 | 1.0 | standard |
| 8.34305 | 0.507287 | standard |
| 8.35128 | 0.507288 | standard |
| 8.58507 | 0.519577 | standard |
| 8.59002 | 0.519576 | standard |
| 7.48847 | 0.264945 | standard |
| 7.49224 | 0.282616 | standard |
| 7.4949 | 0.282616 | standard |
| 7.49867 | 0.264945 | standard |
| 7.81726 | 1.0 | standard |
| 8.34394 | 0.507246 | standard |
| 8.35029 | 0.507247 | standard |
| 8.58567 | 0.520032 | standard |
| 8.58942 | 0.520032 | standard |