N2-[2-(4-pyridyl)ethyl]thiophene-2-carboxamide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03600 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H12N2OS/c15-12(11-2-1-9-16-11)14-8-5-10-3-6-13-7-4-10/h1-4,6-7,9H,5,8H2,(H,14,15) | |
| Note 1 | 23,24?19,20 | |
| Note 2 | 21,22?25,26 | |
| Note 3 | 18?27 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N2-[2-(4-pyridyl)ethyl]thiophene-2-carboxamide | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 17 | 7.147 | 4.02 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.063 |
| 18 | 0 | 7.569 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 7.358 | 1.5 | 0 | 0 | 5.506 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 7.358 | 0 | 0 | 0 | 5.506 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 2.98 | -14.0 | 0 | 0 | 6.979 | 6.979 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 2.98 | 0 | 0 | 6.979 | 6.979 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 8.397 | 1.5 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.397 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.679 | -14.0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.679 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.675 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.96806 | 0.50445 | standard |
| 2.97965 | 1.0 | standard |
| 2.99124 | 0.520667 | standard |
| 3.66732 | 0.520667 | standard |
| 3.67891 | 1.0 | standard |
| 3.69051 | 0.50445 | standard |
| 7.13926 | 0.272948 | standard |
| 7.14676 | 0.405253 | standard |
| 7.15426 | 0.272966 | standard |
| 7.35397 | 0.873223 | standard |
| 7.36289 | 0.867785 | standard |
| 7.56615 | 0.520594 | standard |
| 7.57285 | 0.520616 | standard |
| 7.67108 | 0.510684 | standard |
| 7.67948 | 0.510642 | standard |
| 8.39275 | 0.873085 | standard |
| 8.40167 | 0.867644 | standard |
| 2.76774 | 0.18258 | standard |
| 2.81085 | 0.21083 | standard |
| 2.97547 | 0.654777 | standard |
| 3.13272 | 0.587072 | standard |
| 3.52585 | 0.587108 | standard |
| 3.68309 | 0.654843 | standard |
| 3.84772 | 0.210929 | standard |
| 3.89082 | 0.182688 | standard |
| 7.02249 | 0.18435 | standard |
| 7.13749 | 0.393776 | standard |
| 7.28435 | 0.854757 | standard |
| 7.42176 | 0.977172 | standard |
| 7.5256 | 0.716228 | standard |
| 7.62164 | 1.0 | standard |
| 7.74506 | 0.412433 | standard |
| 8.33404 | 0.921126 | standard |
| 8.469 | 0.729299 | standard |
| 2.86216 | 0.292618 | standard |
| 2.97525 | 0.791196 | standard |
| 3.08526 | 0.609617 | standard |
| 3.5733 | 0.609639 | standard |
| 3.6833 | 0.791229 | standard |
| 3.79639 | 0.292662 | standard |
| 7.06619 | 0.22354 | standard |
| 7.14188 | 0.43086 | standard |
| 7.21613 | 0.415402 | standard |
| 7.31151 | 0.859623 | standard |
| 7.40141 | 1.0 | standard |
| 7.53898 | 0.665319 | standard |
| 7.6075 | 0.627414 | standard |
| 7.63544 | 0.73586 | standard |
| 7.72038 | 0.475876 | standard |
| 8.35415 | 0.979739 | standard |
| 8.44409 | 0.837388 | standard |
| 2.8887 | 0.360875 | standard |
| 2.97561 | 0.892578 | standard |
| 3.06082 | 0.616017 | standard |
| 3.59769 | 0.61449 | standard |
| 3.68296 | 0.892582 | standard |
| 3.76987 | 0.360897 | standard |
| 7.08723 | 0.243039 | standard |
| 7.14399 | 0.441656 | standard |
| 7.19986 | 0.377403 | standard |
| 7.32367 | 0.889749 | standard |
| 7.39099 | 1.0 | standard |
| 7.54605 | 0.641501 | standard |
| 7.59598 | 0.545164 | standard |
| 7.64547 | 0.650281 | standard |
| 7.70851 | 0.496581 | standard |
| 8.36458 | 0.990243 | standard |
| 8.43193 | 0.879954 | standard |
| 2.89883 | 0.387501 | standard |
| 2.9761 | 0.931823 | standard |
| 3.0525 | 0.618041 | standard |
| 3.60607 | 0.618053 | standard |
| 3.68246 | 0.931838 | standard |
| 3.75973 | 0.387519 | standard |
| 7.09412 | 0.249831 | standard |
| 7.14461 | 0.44492 | standard |
| 7.1943 | 0.367499 | standard |
| 7.32763 | 0.899107 | standard |
| 7.38749 | 1.0 | standard |
| 7.54846 | 0.637026 | standard |
| 7.59277 | 0.547301 | standard |
| 7.64868 | 0.638529 | standard |
| 7.70467 | 0.511727 | standard |
| 8.36807 | 0.9917 | standard |
| 8.42797 | 0.891786 | standard |
| 2.9071 | 0.409957 | standard |
| 2.97661 | 0.961542 | standard |
| 3.04568 | 0.618473 | standard |
| 3.61288 | 0.618482 | standard |
| 3.68195 | 0.961554 | standard |
| 3.75146 | 0.409971 | standard |
| 7.09963 | 0.254899 | standard |
| 7.14498 | 0.447281 | standard |
| 7.18984 | 0.359832 | standard |
| 7.33077 | 0.906739 | standard |
| 7.38463 | 1.0 | standard |
| 7.55048 | 0.629432 | standard |
| 7.59031 | 0.544547 | standard |
| 7.65124 | 0.626686 | standard |
| 7.70161 | 0.516246 | standard |
| 8.37091 | 0.993767 | standard |
| 8.4248 | 0.901169 | standard |
| 2.94409 | 0.467167 | standard |
| 2.97889 | 1.00003 | standard |
| 3.01369 | 0.566301 | standard |
| 3.64487 | 0.566304 | standard |
| 3.67967 | 1.00004 | standard |
| 3.71448 | 0.46717 | standard |
| 7.12368 | 0.258911 | standard |
| 7.14633 | 0.423556 | standard |
| 7.16888 | 0.306791 | standard |
| 7.34474 | 0.887495 | standard |
| 7.37172 | 0.903878 | standard |
| 7.55974 | 0.562435 | standard |
| 7.57964 | 0.518294 | standard |
| 7.66291 | 0.552642 | standard |
| 7.68813 | 0.505088 | standard |
| 8.38391 | 0.902713 | standard |
| 8.41078 | 0.88799 | standard |
| 2.95617 | 0.481029 | standard |
| 2.97938 | 1.00006 | standard |
| 3.00259 | 0.547579 | standard |
| 3.65597 | 0.54758 | standard |
| 3.67918 | 1.00006 | standard |
| 3.7024 | 0.48103 | standard |
| 7.13157 | 0.260792 | standard |
| 7.14664 | 0.413967 | standard |
| 7.16167 | 0.291926 | standard |
| 7.34941 | 0.879069 | standard |
| 7.36736 | 0.877866 | standard |
| 7.56289 | 0.542335 | standard |
| 7.57619 | 0.513135 | standard |
| 7.66692 | 0.532382 | standard |
| 7.68373 | 0.501729 | standard |
| 8.38828 | 0.880002 | standard |
| 8.40623 | 0.876114 | standard |
| 2.96211 | 0.489982 | standard |
| 2.97953 | 1.00008 | standard |
| 2.99694 | 0.536954 | standard |
| 3.66162 | 0.536955 | standard |
| 3.67904 | 1.00009 | standard |
| 3.69645 | 0.489982 | standard |
| 7.13542 | 0.271661 | standard |
| 7.14667 | 0.413734 | standard |
| 7.15802 | 0.277139 | standard |
| 7.35164 | 0.874487 | standard |
| 7.36512 | 0.874493 | standard |
| 7.56457 | 0.52725 | standard |
| 7.57452 | 0.5218 | standard |
| 7.669 | 0.516823 | standard |
| 7.68161 | 0.510784 | standard |
| 8.39051 | 0.874244 | standard |
| 8.4039 | 0.874243 | standard |
| 2.96563 | 0.50466 | standard |
| 2.9796 | 1.00058 | standard |
| 2.99357 | 0.534452 | standard |
| 3.66499 | 0.534452 | standard |
| 3.67896 | 1.00058 | standard |
| 3.69293 | 0.504661 | standard |
| 7.13768 | 0.275361 | standard |
| 7.14671 | 0.413778 | standard |
| 7.15575 | 0.275392 | standard |
| 7.35299 | 0.87513 | standard |
| 7.36376 | 0.879633 | standard |
| 7.56556 | 0.526082 | standard |
| 7.57354 | 0.526123 | standard |
| 7.67019 | 0.515669 | standard |
| 7.68027 | 0.515595 | standard |
| 8.39177 | 0.87493 | standard |
| 8.40254 | 0.879429 | standard |
| 2.96806 | 0.50445 | standard |
| 2.97965 | 1.0 | standard |
| 2.99124 | 0.520668 | standard |
| 3.66732 | 0.520668 | standard |
| 3.67891 | 1.0 | standard |
| 3.69051 | 0.50445 | standard |
| 7.13926 | 0.272948 | standard |
| 7.14676 | 0.405256 | standard |
| 7.15426 | 0.272966 | standard |
| 7.35397 | 0.873225 | standard |
| 7.36289 | 0.867787 | standard |
| 7.56615 | 0.520594 | standard |
| 7.57285 | 0.520616 | standard |
| 7.67108 | 0.510684 | standard |
| 7.67948 | 0.510642 | standard |
| 8.39275 | 0.873087 | standard |
| 8.40167 | 0.867647 | standard |
| 2.96969 | 0.507338 | standard |
| 2.97965 | 1.0 | standard |
| 2.98961 | 0.521292 | standard |
| 3.66895 | 0.521292 | standard |
| 3.67891 | 1.0 | standard |
| 3.68887 | 0.507338 | standard |
| 7.14035 | 0.272945 | standard |
| 7.14681 | 0.410267 | standard |
| 7.15328 | 0.272956 | standard |
| 7.35455 | 0.870371 | standard |
| 7.36232 | 0.864323 | standard |
| 7.56664 | 0.521472 | standard |
| 7.57235 | 0.521487 | standard |
| 7.67167 | 0.51122 | standard |
| 7.67889 | 0.511194 | standard |
| 8.39333 | 0.870881 | standard |
| 8.40099 | 0.870881 | standard |
| 2.97038 | 0.513039 | standard |
| 2.9797 | 1.00133 | standard |
| 2.98896 | 0.511227 | standard |
| 3.6696 | 0.511227 | standard |
| 3.67886 | 1.00133 | standard |
| 3.68818 | 0.513039 | standard |
| 7.14074 | 0.272477 | standard |
| 7.14676 | 0.409489 | standard |
| 7.15278 | 0.272486 | standard |
| 7.35484 | 0.868649 | standard |
| 7.36202 | 0.86865 | standard |
| 7.56684 | 0.520483 | standard |
| 7.57216 | 0.520495 | standard |
| 7.67187 | 0.51019 | standard |
| 7.67859 | 0.510169 | standard |
| 8.39362 | 0.867761 | standard |
| 8.4008 | 0.868537 | standard |
| 2.97098 | 0.513203 | standard |
| 2.9797 | 1.00151 | standard |
| 2.98842 | 0.513202 | standard |
| 3.67014 | 0.513202 | standard |
| 3.67886 | 1.00151 | standard |
| 3.68758 | 0.513203 | standard |
| 7.14114 | 0.272328 | standard |
| 7.14682 | 0.411371 | standard |
| 7.15239 | 0.273168 | standard |
| 7.35503 | 0.869175 | standard |
| 7.36182 | 0.869176 | standard |
| 7.56693 | 0.520271 | standard |
| 7.57196 | 0.520281 | standard |
| 7.67206 | 0.510238 | standard |
| 7.67839 | 0.51022 | standard |
| 8.39381 | 0.869206 | standard |
| 8.4005 | 0.869206 | standard |
| 2.97197 | 0.513468 | standard |
| 2.9797 | 1.0019 | standard |
| 2.98743 | 0.513467 | standard |
| 3.67113 | 0.513467 | standard |
| 3.67886 | 1.0019 | standard |
| 3.68659 | 0.513468 | standard |
| 7.14173 | 0.272628 | standard |
| 7.14676 | 0.405046 | standard |
| 7.1518 | 0.272634 | standard |
| 7.35542 | 0.865439 | standard |
| 7.36144 | 0.86544 | standard |
| 7.56723 | 0.520987 | standard |
| 7.57166 | 0.520994 | standard |
| 7.67246 | 0.511118 | standard |
| 7.678 | 0.511106 | standard |
| 8.3942 | 0.87305 | standard |
| 8.40022 | 0.865024 | standard |
| 2.97237 | 0.513541 | standard |
| 2.9797 | 1.00211 | standard |
| 2.98703 | 0.51354 | standard |
| 3.67153 | 0.51354 | standard |
| 3.67886 | 1.00211 | standard |
| 3.6862 | 0.513541 | standard |
| 7.14203 | 0.272499 | standard |
| 7.14681 | 0.410599 | standard |
| 7.1516 | 0.272504 | standard |
| 7.35561 | 0.868987 | standard |
| 7.36124 | 0.868987 | standard |
| 7.56733 | 0.520761 | standard |
| 7.57157 | 0.520767 | standard |
| 7.67256 | 0.510718 | standard |
| 7.6779 | 0.510707 | standard |
| 8.39429 | 0.867716 | standard |
| 8.40002 | 0.867716 | standard |
| 2.97271 | 0.517459 | standard |
| 2.9797 | 1.00217 | standard |
| 2.98669 | 0.517461 | standard |
| 3.67188 | 0.517479 | standard |
| 3.67886 | 1.00231 | standard |
| 3.6858 | 0.516516 | standard |
| 7.14232 | 0.274104 | standard |
| 7.14681 | 0.403716 | standard |
| 7.1513 | 0.274108 | standard |
| 7.35571 | 0.874192 | standard |
| 7.36115 | 0.865477 | standard |
| 7.56743 | 0.522169 | standard |
| 7.57147 | 0.522174 | standard |
| 7.67276 | 0.512504 | standard |
| 7.6778 | 0.512494 | standard |
| 8.39449 | 0.875026 | standard |
| 8.39982 | 0.875026 | standard |
| 2.97435 | 0.514627 | standard |
| 2.9797 | 1.00384 | standard |
| 2.9851 | 0.516382 | standard |
| 3.67346 | 0.516382 | standard |
| 3.67886 | 1.00384 | standard |
| 3.68421 | 0.514627 | standard |
| 7.14331 | 0.274118 | standard |
| 7.14676 | 0.412902 | standard |
| 7.15032 | 0.272808 | standard |
| 7.3564 | 0.880793 | standard |
| 7.36046 | 0.880793 | standard |
| 7.56792 | 0.523471 | standard |
| 7.57097 | 0.523473 | standard |
| 7.67325 | 0.51218 | standard |
| 7.67721 | 0.512176 | standard |
| 8.39507 | 0.869938 | standard |
| 8.39924 | 0.868535 | standard |