2-Benzo[b]thiophen-3-ylacetic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02849 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H8O2S/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H,11,12) | |
| Note 1 | 16,14?17,15 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-Benzo[b]thiophen-3-ylacetic 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 | 20 | |
|---|---|---|---|---|---|---|---|
| 14 | 7.471 | 7.991 | 8.374 | 1.226 | 0 | 0 | 0 |
| 15 | 0 | 7.428 | 0.723 | 8.357 | 0 | 0 | 0 |
| 16 | 0 | 0 | 7.797 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 7.979 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 3.766 | -14.0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 3.766 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 7.365 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.7664 | 1.0 | standard |
| 7.36527 | 0.500548 | standard |
| 7.41335 | 0.0809605 | standard |
| 7.42667 | 0.204678 | standard |
| 7.44004 | 0.144262 | standard |
| 7.45795 | 0.114679 | standard |
| 7.45959 | 0.118713 | standard |
| 7.47161 | 0.171244 | standard |
| 7.47298 | 0.171531 | standard |
| 7.48492 | 0.0736213 | standard |
| 7.4863 | 0.0708002 | standard |
| 7.79052 | 0.21975 | standard |
| 7.80423 | 0.202626 | standard |
| 7.97161 | 0.177141 | standard |
| 7.97315 | 0.177898 | standard |
| 7.98522 | 0.173784 | standard |
| 7.98676 | 0.172935 | standard |
| 3.7664 | 1.0 | standard |
| 7.36711 | 0.646522 | standard |
| 7.46173 | 0.271701 | standard |
| 7.54244 | 0.415846 | standard |
| 7.62459 | 0.190194 | standard |
| 7.71194 | 0.267762 | standard |
| 7.7823 | 0.175391 | standard |
| 7.87815 | 0.268285 | standard |
| 7.96153 | 0.183362 | standard |
| 8.02908 | 0.110848 | standard |
| 8.11689 | 0.093159 | standard |
| 3.7664 | 1.0 | standard |
| 7.36421 | 0.678499 | standard |
| 7.42364 | 0.214744 | standard |
| 7.45328 | 0.228164 | standard |
| 7.47299 | 0.231653 | standard |
| 7.51577 | 0.34214 | standard |
| 7.58056 | 0.0826731 | standard |
| 7.5996 | 0.0861714 | standard |
| 7.66432 | 0.065538 | standard |
| 7.73495 | 0.209787 | standard |
| 7.77463 | 0.12352 | standard |
| 7.81632 | 0.1247 | standard |
| 7.84433 | 0.115885 | standard |
| 7.90648 | 0.222358 | standard |
| 7.96193 | 0.129691 | standard |
| 7.99605 | 0.108798 | standard |
| 8.06726 | 0.107547 | standard |
| 3.7664 | 1.0 | standard |
| 7.36606 | 0.577492 | standard |
| 7.44773 | 0.229709 | standard |
| 7.47691 | 0.223341 | standard |
| 7.49939 | 0.29444 | standard |
| 7.57132 | 0.0660933 | standard |
| 7.6968 | 0.0440564 | standard |
| 7.74844 | 0.192077 | standard |
| 7.77364 | 0.119293 | standard |
| 7.80587 | 0.126889 | standard |
| 7.83644 | 0.0925092 | standard |
| 7.86346 | 0.118701 | standard |
| 7.92438 | 0.181086 | standard |
| 7.9576 | 0.111121 | standard |
| 7.98339 | 0.12629 | standard |
| 8.01049 | 0.091773 | standard |
| 8.04357 | 0.116497 | standard |
| 3.7664 | 1.0 | standard |
| 7.36553 | 0.544202 | standard |
| 7.38932 | 0.284723 | standard |
| 7.4464 | 0.240702 | standard |
| 7.49167 | 0.277631 | standard |
| 7.56108 | 0.0619661 | standard |
| 7.70708 | 0.039798 | standard |
| 7.75321 | 0.18745 | standard |
| 7.77387 | 0.119799 | standard |
| 7.80401 | 0.125298 | standard |
| 7.83216 | 0.0893711 | standard |
| 7.85491 | 0.117331 | standard |
| 7.88788 | 0.047816 | standard |
| 7.93001 | 0.174008 | standard |
| 7.95796 | 0.108701 | standard |
| 7.98272 | 0.132433 | standard |
| 8.00803 | 0.0913854 | standard |
| 8.03591 | 0.119764 | standard |
| 3.7664 | 1.0 | standard |
| 7.36538 | 0.530962 | standard |
| 7.3995 | 0.248702 | standard |
| 7.44667 | 0.251668 | standard |
| 7.4852 | 0.271378 | standard |
| 7.55268 | 0.059271 | standard |
| 7.69283 | 0.0202311 | standard |
| 7.71537 | 0.0367751 | standard |
| 7.75713 | 0.184467 | standard |
| 7.77428 | 0.120612 | standard |
| 7.8025 | 0.117546 | standard |
| 7.82929 | 0.0899992 | standard |
| 7.84816 | 0.114612 | standard |
| 7.89574 | 0.042902 | standard |
| 7.93465 | 0.1692 | standard |
| 7.95855 | 0.107979 | standard |
| 7.98202 | 0.132094 | standard |
| 8.00589 | 0.0914282 | standard |
| 8.02988 | 0.122288 | standard |
| 3.7664 | 1.0 | standard |
| 7.36529 | 0.509214 | standard |
| 7.42237 | 0.176553 | standard |
| 7.43383 | 0.152373 | standard |
| 7.44914 | 0.280222 | standard |
| 7.46174 | 0.181496 | standard |
| 7.4728 | 0.174846 | standard |
| 7.48122 | 0.160983 | standard |
| 7.51264 | 0.0564905 | standard |
| 7.52026 | 0.0420074 | standard |
| 7.72613 | 0.00621904 | standard |
| 7.74921 | 0.0186011 | standard |
| 7.77639 | 0.176828 | standard |
| 7.82073 | 0.14038 | standard |
| 7.84757 | 0.0133014 | standard |
| 7.90643 | 0.005777 | standard |
| 7.93209 | 0.0178762 | standard |
| 7.95625 | 0.158978 | standard |
| 7.96521 | 0.12401 | standard |
| 7.99455 | 0.113261 | standard |
| 8.00348 | 0.138824 | standard |
| 8.02709 | 0.0143221 | standard |
| 3.7664 | 1.0 | standard |
| 7.36527 | 0.50236 | standard |
| 7.39825 | 0.061124 | standard |
| 7.42466 | 0.172682 | standard |
| 7.4464 | 0.252322 | standard |
| 7.45198 | 0.264041 | standard |
| 7.47231 | 0.161867 | standard |
| 7.47659 | 0.15373 | standard |
| 7.49879 | 0.0618049 | standard |
| 7.50265 | 0.05354 | standard |
| 7.75625 | 0.00813008 | standard |
| 7.78342 | 0.189643 | standard |
| 7.81217 | 0.162452 | standard |
| 7.83913 | 0.00653125 | standard |
| 7.93892 | 0.00758625 | standard |
| 7.96384 | 0.165541 | standard |
| 7.96912 | 0.155649 | standard |
| 7.9897 | 0.143823 | standard |
| 7.99501 | 0.150768 | standard |
| 8.0198 | 0.006794 | standard |
| 3.7664 | 1.0 | standard |
| 7.36527 | 0.501204 | standard |
| 7.40576 | 0.0681895 | standard |
| 7.42554 | 0.185791 | standard |
| 7.44453 | 0.16283 | standard |
| 7.4464 | 0.166211 | standard |
| 7.45105 | 0.146495 | standard |
| 7.4553 | 0.137445 | standard |
| 7.47184 | 0.163699 | standard |
| 7.47473 | 0.1597 | standard |
| 7.49178 | 0.0667076 | standard |
| 7.49427 | 0.0613383 | standard |
| 7.78723 | 0.20461 | standard |
| 7.80786 | 0.18012 | standard |
| 7.96775 | 0.172209 | standard |
| 7.9709 | 0.170812 | standard |
| 7.98766 | 0.159779 | standard |
| 7.99082 | 0.160367 | standard |
| 3.7664 | 1.0 | standard |
| 7.36527 | 0.500744 | standard |
| 7.41029 | 0.0756534 | standard |
| 7.42619 | 0.196557 | standard |
| 7.44203 | 0.151162 | standard |
| 7.45535 | 0.118899 | standard |
| 7.45771 | 0.124318 | standard |
| 7.47157 | 0.165721 | standard |
| 7.47374 | 0.164229 | standard |
| 7.48772 | 0.0709018 | standard |
| 7.48941 | 0.0672511 | standard |
| 7.78927 | 0.210729 | standard |
| 7.80561 | 0.195076 | standard |
| 7.97004 | 0.177018 | standard |
| 7.97213 | 0.177384 | standard |
| 7.98624 | 0.167862 | standard |
| 7.98833 | 0.167153 | standard |
| 3.7664 | 1.0 | standard |
| 7.36527 | 0.500548 | standard |
| 7.41335 | 0.0809605 | standard |
| 7.42667 | 0.204679 | standard |
| 7.44004 | 0.144263 | standard |
| 7.45795 | 0.11468 | standard |
| 7.45959 | 0.118714 | standard |
| 7.47161 | 0.171245 | standard |
| 7.47298 | 0.171532 | standard |
| 7.48492 | 0.0736212 | standard |
| 7.4863 | 0.0708001 | standard |
| 7.79052 | 0.219752 | standard |
| 7.80423 | 0.202627 | standard |
| 7.97161 | 0.177142 | standard |
| 7.97315 | 0.1779 | standard |
| 7.98522 | 0.173785 | standard |
| 7.98676 | 0.172937 | standard |
| 3.7664 | 1.0 | standard |
| 7.36527 | 0.500398 | standard |
| 7.41553 | 0.0858956 | standard |
| 7.42699 | 0.207337 | standard |
| 7.43855 | 0.140416 | standard |
| 7.45981 | 0.111648 | standard |
| 7.46109 | 0.11476 | standard |
| 7.4715 | 0.173843 | standard |
| 7.47256 | 0.173648 | standard |
| 7.48293 | 0.0766487 | standard |
| 7.48391 | 0.0745371 | standard |
| 7.79148 | 0.223624 | standard |
| 7.80325 | 0.205937 | standard |
| 7.97268 | 0.179303 | standard |
| 7.97386 | 0.179959 | standard |
| 7.98441 | 0.176351 | standard |
| 7.98559 | 0.175638 | standard |
| 3.7664 | 1.0 | standard |
| 7.36527 | 0.500341 | standard |
| 7.41636 | 0.0886583 | standard |
| 7.42704 | 0.208841 | standard |
| 7.43789 | 0.142053 | standard |
| 7.46063 | 0.111823 | standard |
| 7.46167 | 0.114379 | standard |
| 7.47149 | 0.174553 | standard |
| 7.47238 | 0.173675 | standard |
| 7.48211 | 0.0770874 | standard |
| 7.48314 | 0.0750046 | standard |
| 7.79183 | 0.224368 | standard |
| 7.80283 | 0.210163 | standard |
| 7.9732 | 0.18237 | standard |
| 7.97414 | 0.182912 | standard |
| 7.98412 | 0.180414 | standard |
| 7.98506 | 0.179397 | standard |
| 3.7664 | 1.0 | standard |
| 7.36527 | 0.500281 | standard |
| 7.41709 | 0.0905542 | standard |
| 7.42719 | 0.213626 | standard |
| 7.43729 | 0.136198 | standard |
| 7.46118 | 0.109895 | standard |
| 7.46219 | 0.112246 | standard |
| 7.47153 | 0.176974 | standard |
| 7.47224 | 0.177113 | standard |
| 7.48154 | 0.0793343 | standard |
| 7.79217 | 0.22591 | standard |
| 7.80248 | 0.212446 | standard |
| 7.97356 | 0.180056 | standard |
| 7.97446 | 0.180543 | standard |
| 7.98381 | 0.180543 | standard |
| 7.98471 | 0.180055 | standard |
| 3.7664 | 1.0 | standard |
| 7.36527 | 0.50024 | standard |
| 7.41832 | 0.0923905 | standard |
| 7.42734 | 0.213647 | standard |
| 7.43631 | 0.136114 | standard |
| 7.46304 | 0.113512 | standard |
| 7.47157 | 0.177078 | standard |
| 7.47205 | 0.177455 | standard |
| 7.48028 | 0.0790636 | standard |
| 7.48116 | 0.0773605 | standard |
| 7.79273 | 0.223002 | standard |
| 7.80193 | 0.213344 | standard |
| 7.97409 | 0.178166 | standard |
| 7.97498 | 0.178847 | standard |
| 7.9833 | 0.178864 | standard |
| 7.98418 | 0.178181 | standard |
| 3.7664 | 1.0 | standard |
| 7.36527 | 0.500244 | standard |
| 7.41886 | 0.0948113 | standard |
| 7.42739 | 0.217271 | standard |
| 7.43591 | 0.132768 | standard |
| 7.46272 | 0.109018 | standard |
| 7.4635 | 0.110754 | standard |
| 7.47191 | 0.180367 | standard |
| 7.47978 | 0.0790666 | standard |
| 7.48056 | 0.0775275 | standard |
| 7.79292 | 0.218149 | standard |
| 7.80167 | 0.215971 | standard |
| 7.97439 | 0.179381 | standard |
| 7.97517 | 0.180026 | standard |
| 7.9831 | 0.180025 | standard |
| 7.98388 | 0.179379 | standard |
| 3.7664 | 1.0 | standard |
| 7.36527 | 0.50022 | standard |
| 7.41936 | 0.09451 | standard |
| 7.42739 | 0.214725 | standard |
| 7.43557 | 0.133907 | standard |
| 7.46324 | 0.109251 | standard |
| 7.46389 | 0.110777 | standard |
| 7.47152 | 0.17863 | standard |
| 7.47939 | 0.0803731 | standard |
| 7.48002 | 0.0790454 | standard |
| 7.79317 | 0.22222 | standard |
| 7.80142 | 0.220258 | standard |
| 7.97456 | 0.17823 | standard |
| 7.97534 | 0.178686 | standard |
| 7.98291 | 0.181816 | standard |
| 7.98358 | 0.181238 | standard |
| 3.7664 | 1.0 | standard |
| 7.36527 | 0.500105 | standard |
| 7.42133 | 0.0988222 | standard |
| 7.42759 | 0.215879 | standard |
| 7.4339 | 0.129396 | standard |
| 7.46504 | 0.106111 | standard |
| 7.46553 | 0.107327 | standard |
| 7.47166 | 0.185155 | standard |
| 7.47765 | 0.085905 | standard |
| 7.79406 | 0.221 | standard |
| 7.8005 | 0.220999 | standard |
| 7.97601 | 0.190817 | standard |
| 7.98205 | 0.181837 | standard |
| 7.98256 | 0.181258 | standard |