3-(1H-pyrrol-1-yl)thiophene-2-carboxylic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01791 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H7NO2S/c11-9(12)8-7(3-6-13-8)10-4-1-2-5-10/h1-6H,(H,11,12) | |
| Note 1 | 14,15?17,18 | |
| Note 2 | 16?19 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-(1H-pyrrol-1-yl)thiophene-2-carboxylic acid | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | 19 | |
|---|---|---|---|---|---|---|
| 14 | 6.306 | 7.0 | 0 | 3.792 | 0.611 | 0 |
| 15 | 0 | 6.306 | 0 | 0.611 | 3.792 | 0 |
| 16 | 0 | 0 | 7.105 | 0 | 0 | 6.713 |
| 17 | 0 | 0 | 0 | 7.036 | 1.5 | 0 |
| 18 | 0 | 0 | 0 | 0 | 7.036 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 7.511 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.30217 | 0.699607 | standard |
| 6.30552 | 0.997968 | standard |
| 6.30887 | 0.699608 | standard |
| 7.03252 | 0.700139 | standard |
| 7.03587 | 1.0 | standard |
| 7.03923 | 0.700279 | standard |
| 7.09956 | 0.501407 | standard |
| 7.11075 | 0.507665 | standard |
| 7.50592 | 0.506704 | standard |
| 7.51712 | 0.500066 | standard |
| 6.25299 | 0.557754 | standard |
| 6.30299 | 0.875953 | standard |
| 6.35381 | 0.681848 | standard |
| 7.03393 | 1.0 | standard |
| 7.08941 | 0.631613 | standard |
| 7.17189 | 0.694443 | standard |
| 7.44412 | 0.620625 | standard |
| 7.61174 | 0.288549 | standard |
| 6.27098 | 0.482666 | standard |
| 6.30442 | 0.733235 | standard |
| 6.33816 | 0.550173 | standard |
| 7.00434 | 0.598872 | standard |
| 7.03938 | 1.0 | standard |
| 7.15332 | 0.504971 | standard |
| 7.46309 | 0.469081 | standard |
| 7.57486 | 0.279263 | standard |
| 6.27983 | 0.604244 | standard |
| 6.30492 | 0.90439 | standard |
| 6.33017 | 0.662827 | standard |
| 7.01148 | 0.691162 | standard |
| 7.03815 | 1.0 | standard |
| 7.05982 | 0.967585 | standard |
| 7.14281 | 0.578645 | standard |
| 7.47381 | 0.547338 | standard |
| 7.55763 | 0.369922 | standard |
| 6.28274 | 0.632851 | standard |
| 6.30503 | 0.942362 | standard |
| 6.32746 | 0.687097 | standard |
| 7.01402 | 0.708864 | standard |
| 7.037 | 1.0 | standard |
| 7.06164 | 0.978446 | standard |
| 7.13901 | 0.587061 | standard |
| 7.47757 | 0.559437 | standard |
| 7.55209 | 0.39465 | standard |
| 6.28507 | 0.647363 | standard |
| 6.30513 | 0.958963 | standard |
| 6.3253 | 0.697133 | standard |
| 7.01612 | 0.714338 | standard |
| 7.03656 | 1.0 | standard |
| 7.05932 | 0.833598 | standard |
| 7.13597 | 0.583217 | standard |
| 7.48065 | 0.561037 | standard |
| 7.54773 | 0.409645 | standard |
| 6.29541 | 0.685261 | standard |
| 6.30537 | 0.993952 | standard |
| 6.31554 | 0.707396 | standard |
| 7.02587 | 0.71342 | standard |
| 7.03597 | 1.0 | standard |
| 7.04601 | 0.69243 | standard |
| 7.08773 | 0.483432 | standard |
| 7.12126 | 0.547643 | standard |
| 7.49532 | 0.540805 | standard |
| 7.52891 | 0.461766 | standard |
| 6.29875 | 0.695287 | standard |
| 6.30548 | 0.989971 | standard |
| 6.31217 | 0.697732 | standard |
| 7.02915 | 0.696459 | standard |
| 7.03592 | 1.00005 | standard |
| 7.04258 | 0.699842 | standard |
| 7.09371 | 0.481982 | standard |
| 7.11611 | 0.529761 | standard |
| 7.50057 | 0.526484 | standard |
| 7.52287 | 0.475384 | standard |
| 6.30049 | 0.697967 | standard |
| 6.30548 | 1.00001 | standard |
| 6.31056 | 0.694833 | standard |
| 7.03084 | 0.698095 | standard |
| 7.03587 | 0.995848 | standard |
| 7.0409 | 0.698515 | standard |
| 7.09668 | 0.486432 | standard |
| 7.11343 | 0.521901 | standard |
| 7.50325 | 0.519885 | standard |
| 7.51999 | 0.483095 | standard |
| 6.30148 | 0.696287 | standard |
| 6.30552 | 1.00022 | standard |
| 6.30956 | 0.696288 | standard |
| 7.03185 | 0.699741 | standard |
| 7.03586 | 0.996858 | standard |
| 7.03985 | 0.700128 | standard |
| 7.09837 | 0.490495 | standard |
| 7.11184 | 0.516631 | standard |
| 7.50483 | 0.515439 | standard |
| 7.51821 | 0.488647 | standard |
| 6.30217 | 0.699608 | standard |
| 6.30552 | 0.997968 | standard |
| 6.30887 | 0.699609 | standard |
| 7.03252 | 0.70014 | standard |
| 7.03587 | 1.0 | standard |
| 7.03923 | 0.70028 | standard |
| 7.09956 | 0.501403 | standard |
| 7.11075 | 0.507661 | standard |
| 7.50592 | 0.5067 | standard |
| 7.51712 | 0.500062 | standard |
| 6.30268 | 0.701092 | standard |
| 6.30552 | 0.983729 | standard |
| 6.30835 | 0.701093 | standard |
| 7.03296 | 0.693336 | standard |
| 7.03588 | 1.0 | standard |
| 7.03872 | 0.698557 | standard |
| 7.10035 | 0.499336 | standard |
| 7.10996 | 0.504765 | standard |
| 7.50672 | 0.504263 | standard |
| 7.51623 | 0.4986 | standard |
| 6.30284 | 0.692586 | standard |
| 6.30552 | 1.00053 | standard |
| 6.30819 | 0.692587 | standard |
| 7.03315 | 0.691003 | standard |
| 7.03586 | 0.992393 | standard |
| 7.03849 | 0.696919 | standard |
| 7.10065 | 0.49623 | standard |
| 7.10966 | 0.501296 | standard |
| 7.50701 | 0.500896 | standard |
| 7.51593 | 0.495642 | standard |
| 6.30303 | 0.703275 | standard |
| 6.30552 | 1.00054 | standard |
| 6.308 | 0.703275 | standard |
| 7.03334 | 0.703109 | standard |
| 7.03582 | 0.998404 | standard |
| 7.03837 | 0.696026 | standard |
| 7.10094 | 0.501272 | standard |
| 7.10937 | 0.50609 | standard |
| 7.50731 | 0.505777 | standard |
| 7.51563 | 0.500803 | standard |
| 6.3033 | 0.693701 | standard |
| 6.30552 | 0.989539 | standard |
| 6.30773 | 0.693701 | standard |
| 7.0336 | 0.689356 | standard |
| 7.03586 | 1.00004 | standard |
| 7.03803 | 0.696534 | standard |
| 7.10144 | 0.497821 | standard |
| 7.10887 | 0.497713 | standard |
| 7.50771 | 0.49727 | standard |
| 7.51514 | 0.497269 | standard |
| 6.30339 | 0.698897 | standard |
| 6.30552 | 0.988426 | standard |
| 6.30764 | 0.698897 | standard |
| 7.03369 | 0.694308 | standard |
| 7.03586 | 1.00003 | standard |
| 7.03795 | 0.701705 | standard |
| 7.10164 | 0.504262 | standard |
| 7.10867 | 0.504169 | standard |
| 7.50791 | 0.503764 | standard |
| 7.51494 | 0.503763 | standard |
| 6.30347 | 0.695803 | standard |
| 6.30552 | 1.00091 | standard |
| 6.30756 | 0.695803 | standard |
| 7.03384 | 0.700922 | standard |
| 7.03586 | 0.99292 | standard |
| 7.03786 | 0.70167 | standard |
| 7.10184 | 0.504939 | standard |
| 7.10857 | 0.504859 | standard |
| 7.5081 | 0.504492 | standard |
| 7.51484 | 0.504491 | standard |
| 6.30399 | 0.712118 | standard |
| 6.30551 | 0.996313 | standard |
| 6.30711 | 0.703411 | standard |
| 7.03437 | 0.725839 | standard |
| 7.03581 | 1.00069 | standard |
| 7.03742 | 0.70429 | standard |
| 7.10263 | 0.511535 | standard |
| 7.10778 | 0.511498 | standard |
| 7.5089 | 0.511273 | standard |
| 7.51405 | 0.511273 | standard |