3-[(1,1-Diethylprop-2-ynyl)amino]thiophene-2-carboxylic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.07460 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H15NO2S/c1-4-12(5-2,6-3)13-9-7-8-16-10(9)11(14)15/h1,7-8,13H,5-6H2,2-3H3,(H,14,15) | |
| Note 1 | 17 missing | |
| Note 2 | 24 - 26 same shift (both lower inchi number) | |
| Note 3 | some aliphatic contaminants | |
| Note 4 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-[(1,1-Diethylprop-2-ynyl)amino]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
| 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 17 | 2.306 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 1.057 | -14.0 | -14.0 | 0 | 0 | 0 | 8.038 | 8.038 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 1.057 | -14.0 | 0 | 0 | 0 | 8.038 | 8.038 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 1.057 | 0 | 0 | 0 | 8.038 | 8.038 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 1.057 | -14.0 | -14.0 | 0 | 0 | 8.038 | 8.038 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 1.057 | -14.0 | 0 | 0 | 8.038 | 8.038 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 1.057 | 0 | 0 | 8.038 | 8.038 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.889 | -14.036 | 0 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.837 | 0 | 0 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.889 | -14.036 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.837 | 0 | 0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.107 | 5.6 |
| 29 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.508 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.04376 | 0.502828 | standard |
| 1.05717 | 1.00086 | standard |
| 1.07053 | 0.507503 | standard |
| 1.80302 | 0.0267507 | standard |
| 1.81634 | 0.0740239 | standard |
| 1.82661 | 0.0798171 | standard |
| 1.8296 | 0.090049 | standard |
| 1.83975 | 0.182284 | standard |
| 1.8531 | 0.184049 | standard |
| 1.85949 | 0.0777827 | standard |
| 1.86653 | 0.0779359 | standard |
| 1.87295 | 0.179653 | standard |
| 1.8864 | 0.184185 | standard |
| 1.89646 | 0.087831 | standard |
| 1.89974 | 0.0780331 | standard |
| 1.90982 | 0.0748071 | standard |
| 1.9232 | 0.0261917 | standard |
| 2.30568 | 0.327705 | standard |
| 7.10264 | 0.165226 | standard |
| 7.11194 | 0.172624 | standard |
| 7.50325 | 0.172624 | standard |
| 7.51255 | 0.165226 | standard |
| 0.783118 | 0.140616 | standard |
| 0.848036 | 0.271255 | standard |
| 0.881511 | 0.234685 | standard |
| 0.965522 | 0.255194 | standard |
| 1.05279 | 1.0 | standard |
| 1.22005 | 0.76607 | standard |
| 1.59786 | 0.336994 | standard |
| 1.63221 | 0.306424 | standard |
| 1.77699 | 0.603229 | standard |
| 1.89192 | 0.17569 | standard |
| 1.96211 | 0.301271 | standard |
| 1.99081 | 0.330963 | standard |
| 2.07462 | 0.114893 | standard |
| 2.15452 | 0.102088 | standard |
| 2.30556 | 0.478449 | standard |
| 7.02575 | 0.166682 | standard |
| 7.16546 | 0.316922 | standard |
| 7.44973 | 0.316917 | standard |
| 7.58946 | 0.166673 | standard |
| 0.918138 | 0.339302 | standard |
| 1.05305 | 1.0 | standard |
| 1.17548 | 0.693538 | standard |
| 1.4684 | 0.0120841 | standard |
| 1.67857 | 0.279 | standard |
| 1.80269 | 0.569621 | standard |
| 1.94247 | 0.376821 | standard |
| 2.05865 | 0.1012 | standard |
| 2.09468 | 0.0898941 | standard |
| 2.30567 | 0.444034 | standard |
| 7.05546 | 0.179298 | standard |
| 7.14859 | 0.276612 | standard |
| 7.4666 | 0.27661 | standard |
| 7.55973 | 0.179295 | standard |
| 0.95334 | 0.371244 | standard |
| 1.05321 | 1.0 | standard |
| 1.14946 | 0.634043 | standard |
| 1.55657 | 0.00793713 | standard |
| 1.72353 | 0.273466 | standard |
| 1.8171 | 0.524582 | standard |
| 1.92111 | 0.375558 | standard |
| 2.00935 | 0.100964 | standard |
| 2.03298 | 0.0930004 | standard |
| 2.30568 | 0.406068 | standard |
| 7.06939 | 0.17507 | standard |
| 7.13928 | 0.242703 | standard |
| 7.47591 | 0.242702 | standard |
| 7.54579 | 0.175068 | standard |
| 0.965055 | 0.381531 | standard |
| 1.05354 | 1.0 | standard |
| 1.14018 | 0.611451 | standard |
| 1.58673 | 0.00777813 | standard |
| 1.73775 | 0.267554 | standard |
| 1.8223 | 0.500439 | standard |
| 1.91433 | 0.363565 | standard |
| 1.99255 | 0.100182 | standard |
| 2.01327 | 0.092759 | standard |
| 2.30568 | 0.390267 | standard |
| 7.07394 | 0.171872 | standard |
| 7.13601 | 0.229853 | standard |
| 7.47918 | 0.229852 | standard |
| 7.54125 | 0.171871 | standard |
| 0.974352 | 0.390222 | standard |
| 1.05396 | 1.0 | standard |
| 1.13261 | 0.596884 | standard |
| 1.61162 | 0.00757713 | standard |
| 1.74939 | 0.258897 | standard |
| 1.8268 | 0.47688 | standard |
| 1.90891 | 0.347689 | standard |
| 1.97887 | 0.099028 | standard |
| 1.99797 | 0.0918406 | standard |
| 2.30568 | 0.378086 | standard |
| 7.0775 | 0.169322 | standard |
| 7.13333 | 0.220002 | standard |
| 7.48186 | 0.220001 | standard |
| 7.53769 | 0.169321 | standard |
| 1.01625 | 0.447721 | standard |
| 1.05629 | 1.00005 | standard |
| 1.09633 | 0.537001 | standard |
| 1.72701 | 0.0127051 | standard |
| 1.76637 | 0.0271995 | standard |
| 1.79731 | 0.110587 | standard |
| 1.81124 | 0.122079 | standard |
| 1.83622 | 0.255329 | standard |
| 1.85207 | 0.25529 | standard |
| 1.87547 | 0.245963 | standard |
| 1.89303 | 0.230936 | standard |
| 1.91494 | 0.0969582 | standard |
| 1.93401 | 0.0819368 | standard |
| 1.96313 | 0.0239087 | standard |
| 2.00426 | 0.00894103 | standard |
| 2.30568 | 0.337039 | standard |
| 7.09294 | 0.162304 | standard |
| 7.12085 | 0.185077 | standard |
| 7.49434 | 0.185077 | standard |
| 7.52225 | 0.162304 | standard |
| 1.03007 | 0.476751 | standard |
| 1.05684 | 1.00001 | standard |
| 1.08358 | 0.521687 | standard |
| 1.76574 | 0.0176487 | standard |
| 1.79222 | 0.0424367 | standard |
| 1.81262 | 0.092882 | standard |
| 1.81746 | 0.0675093 | standard |
| 1.83858 | 0.245269 | standard |
| 1.86352 | 0.321182 | standard |
| 1.88888 | 0.244108 | standard |
| 1.9086 | 0.0588412 | standard |
| 1.91542 | 0.0786839 | standard |
| 1.93525 | 0.0401535 | standard |
| 1.96235 | 0.0148248 | standard |
| 2.30568 | 0.330132 | standard |
| 7.09779 | 0.162658 | standard |
| 7.1165 | 0.177556 | standard |
| 7.49869 | 0.177556 | standard |
| 7.5174 | 0.162658 | standard |
| 1.03696 | 0.489148 | standard |
| 1.05702 | 1.0 | standard |
| 1.0771 | 0.514139 | standard |
| 1.78468 | 0.0212568 | standard |
| 1.80458 | 0.0564784 | standard |
| 1.81987 | 0.0857901 | standard |
| 1.82418 | 0.0753611 | standard |
| 1.83969 | 0.209086 | standard |
| 1.84612 | 0.112615 | standard |
| 1.85965 | 0.220464 | standard |
| 1.86674 | 0.217011 | standard |
| 1.87993 | 0.107411 | standard |
| 1.88699 | 0.205984 | standard |
| 1.90212 | 0.0709087 | standard |
| 1.90708 | 0.078546 | standard |
| 1.92213 | 0.0555082 | standard |
| 1.94233 | 0.0196527 | standard |
| 2.30568 | 0.328459 | standard |
| 7.10026 | 0.163747 | standard |
| 7.11422 | 0.174866 | standard |
| 7.50097 | 0.174866 | standard |
| 7.51493 | 0.163747 | standard |
| 1.04106 | 0.500349 | standard |
| 1.05712 | 1.0 | standard |
| 1.07318 | 0.511358 | standard |
| 1.79578 | 0.0246577 | standard |
| 1.81171 | 0.0664688 | standard |
| 1.82403 | 0.0820681 | standard |
| 1.8276 | 0.083654 | standard |
| 1.83979 | 0.191101 | standard |
| 1.85557 | 0.231975 | standard |
| 1.87065 | 0.231535 | standard |
| 1.88656 | 0.191859 | standard |
| 1.89862 | 0.080902 | standard |
| 1.90251 | 0.0788515 | standard |
| 1.9146 | 0.0662699 | standard |
| 1.93074 | 0.0236057 | standard |
| 2.30568 | 0.32818 | standard |
| 7.10165 | 0.164705 | standard |
| 7.11283 | 0.173595 | standard |
| 7.50236 | 0.173595 | standard |
| 7.51354 | 0.164705 | standard |
| 1.04376 | 0.502564 | standard |
| 1.05717 | 1.00086 | standard |
| 1.07053 | 0.507486 | standard |
| 1.80302 | 0.0268858 | standard |
| 1.81634 | 0.0744955 | standard |
| 1.82661 | 0.0798401 | standard |
| 1.8296 | 0.0899802 | standard |
| 1.83975 | 0.182053 | standard |
| 1.8531 | 0.184073 | standard |
| 1.85949 | 0.0778712 | standard |
| 1.86653 | 0.0779794 | standard |
| 1.87295 | 0.180136 | standard |
| 1.8864 | 0.184492 | standard |
| 1.89646 | 0.0884075 | standard |
| 1.89974 | 0.0781483 | standard |
| 1.90982 | 0.0749881 | standard |
| 1.9232 | 0.0265187 | standard |
| 2.30568 | 0.327897 | standard |
| 7.10264 | 0.165323 | standard |
| 7.11194 | 0.172726 | standard |
| 7.50325 | 0.172726 | standard |
| 7.51255 | 0.165323 | standard |
| 1.04572 | 0.505505 | standard |
| 1.05717 | 1.00117 | standard |
| 1.06864 | 0.509747 | standard |
| 1.80817 | 0.0289738 | standard |
| 1.81957 | 0.0810431 | standard |
| 1.82839 | 0.078781 | standard |
| 1.83096 | 0.0962308 | standard |
| 1.83962 | 0.176629 | standard |
| 1.85107 | 0.17456 | standard |
| 1.86296 | 0.109193 | standard |
| 1.87491 | 0.170759 | standard |
| 1.8864 | 0.178365 | standard |
| 1.89502 | 0.094328 | standard |
| 1.89775 | 0.0776851 | standard |
| 1.90651 | 0.0812903 | standard |
| 1.91795 | 0.0287397 | standard |
| 2.30568 | 0.328247 | standard |
| 7.10333 | 0.169154 | standard |
| 7.11135 | 0.169155 | standard |
| 7.50384 | 0.169155 | standard |
| 7.51186 | 0.169154 | standard |
| 1.04649 | 0.505967 | standard |
| 1.05722 | 1.0 | standard |
| 1.0679 | 0.507625 | standard |
| 1.81015 | 0.0297937 | standard |
| 1.82083 | 0.0835246 | standard |
| 1.82909 | 0.078225 | standard |
| 1.83146 | 0.0980129 | standard |
| 1.83959 | 0.174809 | standard |
| 1.85028 | 0.170143 | standard |
| 1.86096 | 0.0664788 | standard |
| 1.86496 | 0.0662552 | standard |
| 1.87577 | 0.168615 | standard |
| 1.88647 | 0.175939 | standard |
| 1.89448 | 0.0970357 | standard |
| 1.89706 | 0.0769346 | standard |
| 1.90516 | 0.0833108 | standard |
| 1.91586 | 0.0295068 | standard |
| 2.30568 | 0.327413 | standard |
| 7.10363 | 0.168803 | standard |
| 7.11105 | 0.168803 | standard |
| 7.50414 | 0.168803 | standard |
| 7.51156 | 0.168803 | standard |
| 1.04718 | 0.505332 | standard |
| 1.05722 | 1.0 | standard |
| 1.06723 | 0.508535 | standard |
| 1.81194 | 0.0305198 | standard |
| 1.82192 | 0.0864095 | standard |
| 1.82969 | 0.0784404 | standard |
| 1.83186 | 0.100306 | standard |
| 1.83949 | 0.172168 | standard |
| 1.84948 | 0.1672 | standard |
| 1.85954 | 0.061417 | standard |
| 1.86638 | 0.061126 | standard |
| 1.87647 | 0.165918 | standard |
| 1.88647 | 0.173288 | standard |
| 1.89408 | 0.0997645 | standard |
| 1.89635 | 0.0779326 | standard |
| 1.90403 | 0.0860524 | standard |
| 1.91408 | 0.0303868 | standard |
| 2.30568 | 0.327306 | standard |
| 7.10382 | 0.168654 | standard |
| 7.11085 | 0.168654 | standard |
| 7.50434 | 0.168654 | standard |
| 7.51137 | 0.168654 | standard |
| 1.0483 | 0.507549 | standard |
| 1.05722 | 1.0 | standard |
| 1.06614 | 0.50781 | standard |
| 1.81481 | 0.0318247 | standard |
| 1.82377 | 0.0905544 | standard |
| 1.83054 | 0.0759871 | standard |
| 1.83265 | 0.103149 | standard |
| 1.83935 | 0.169525 | standard |
| 1.84826 | 0.163266 | standard |
| 1.85715 | 0.0580214 | standard |
| 1.86877 | 0.0578534 | standard |
| 1.87766 | 0.161287 | standard |
| 1.88657 | 0.169023 | standard |
| 1.89328 | 0.102797 | standard |
| 1.89538 | 0.0763101 | standard |
| 1.90222 | 0.0901764 | standard |
| 1.91111 | 0.0316998 | standard |
| 2.30568 | 0.327293 | standard |
| 7.10422 | 0.168664 | standard |
| 7.11046 | 0.168664 | standard |
| 7.50473 | 0.168664 | standard |
| 7.51097 | 0.168664 | standard |
| 1.04879 | 0.507138 | standard |
| 1.05722 | 1.0 | standard |
| 1.06567 | 0.508848 | standard |
| 1.8161 | 0.0324449 | standard |
| 1.8245 | 0.0915295 | standard |
| 1.83108 | 0.0782129 | standard |
| 1.83287 | 0.105331 | standard |
| 1.83929 | 0.16666 | standard |
| 1.8477 | 0.160266 | standard |
| 1.85616 | 0.0571758 | standard |
| 1.86976 | 0.0569377 | standard |
| 1.87822 | 0.160155 | standard |
| 1.88663 | 0.168238 | standard |
| 1.89304 | 0.105198 | standard |
| 1.89497 | 0.0767662 | standard |
| 1.90142 | 0.0922444 | standard |
| 1.90992 | 0.0323588 | standard |
| 2.30568 | 0.327252 | standard |
| 7.10442 | 0.168757 | standard |
| 7.11026 | 0.168757 | standard |
| 7.50493 | 0.168757 | standard |
| 7.51077 | 0.168757 | standard |
| 1.04919 | 0.507167 | standard |
| 1.05722 | 1.0 | standard |
| 1.06525 | 0.507695 | standard |
| 1.81719 | 0.0330109 | standard |
| 1.82516 | 0.0940538 | standard |
| 1.83135 | 0.0768667 | standard |
| 1.83315 | 0.107089 | standard |
| 1.83925 | 0.166815 | standard |
| 1.84727 | 0.159366 | standard |
| 1.85527 | 0.056296 | standard |
| 1.87065 | 0.056124 | standard |
| 1.87865 | 0.158108 | standard |
| 1.88673 | 0.166166 | standard |
| 1.89274 | 0.106472 | standard |
| 1.89458 | 0.0764052 | standard |
| 1.90073 | 0.0937026 | standard |
| 1.90883 | 0.0329067 | standard |
| 2.30568 | 0.327483 | standard |
| 7.10452 | 0.168711 | standard |
| 7.11016 | 0.168711 | standard |
| 7.50503 | 0.168711 | standard |
| 7.51067 | 0.168711 | standard |
| 1.05105 | 0.507906 | standard |
| 1.05722 | 1.0 | standard |
| 1.06344 | 0.507713 | standard |
| 1.82185 | 0.0353668 | standard |
| 1.82803 | 0.100795 | standard |
| 1.8328 | 0.0745274 | standard |
| 1.83425 | 0.112434 | standard |
| 1.83885 | 0.159154 | standard |
| 1.84505 | 0.151823 | standard |
| 1.8512 | 0.0532913 | standard |
| 1.87462 | 0.0530672 | standard |
| 1.8808 | 0.151434 | standard |
| 1.887 | 0.159561 | standard |
| 1.89164 | 0.112983 | standard |
| 1.89299 | 0.0762444 | standard |
| 1.89775 | 0.100548 | standard |
| 1.90397 | 0.0353788 | standard |
| 2.30568 | 0.32721 | standard |
| 7.10521 | 0.168763 | standard |
| 7.10947 | 0.168763 | standard |
| 7.50572 | 0.168763 | standard |
| 7.50998 | 0.168763 | standard |