3-Thien-3-ylbenzoic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01827 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H8O2S/c12-11(13)9-3-1-2-8(6-9)10-4-5-14-7-10/h1-7H,(H,12,13) | |
| Note 1 | 18,19 overlap | |
| Note 2 | 20?21 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-Thien-3-ylbenzoic acid | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 15 | 16 | 17 | 18 | 19 | 20 | 21 | |
|---|---|---|---|---|---|---|---|
| 15 | 7.527 | 8.323 | 8.323 | 0 | 0 | 0 | 0 |
| 16 | 0 | 7.8 | 0 | 0 | 0 | 1.5 | 0 |
| 17 | 0 | 0 | 7.854 | 0 | 0 | 1.5 | 0 |
| 18 | 0 | 0 | 0 | 7.586 | 7.0 | 0 | 1.5 |
| 19 | 0 | 0 | 0 | 0 | 7.586 | 0 | 2.8 |
| 20 | 0 | 0 | 0 | 0 | 0 | 7.769 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 8.176 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.51297 | 0.200651 | standard |
| 7.52685 | 0.429758 | standard |
| 7.54068 | 0.241121 | standard |
| 7.58396 | 1.00012 | standard |
| 7.58727 | 1.00007 | standard |
| 7.76879 | 0.557031 | standard |
| 7.79241 | 0.31942 | standard |
| 7.79426 | 0.293739 | standard |
| 7.80631 | 0.287264 | standard |
| 7.80811 | 0.269905 | standard |
| 7.84623 | 0.306444 | standard |
| 7.84806 | 0.299757 | standard |
| 7.86011 | 0.281739 | standard |
| 7.86194 | 0.275771 | standard |
| 8.17298 | 0.303387 | standard |
| 8.17622 | 0.495288 | standard |
| 8.17946 | 0.303385 | standard |
| 7.27397 | 0.0445932 | standard |
| 7.37633 | 0.0527721 | standard |
| 7.55861 | 0.697264 | standard |
| 7.6106 | 0.785059 | standard |
| 7.65479 | 0.531902 | standard |
| 7.7654 | 1.0 | standard |
| 7.87388 | 0.205106 | standard |
| 8.00081 | 0.104905 | standard |
| 8.12856 | 0.225002 | standard |
| 8.17843 | 0.312541 | standard |
| 8.22561 | 0.176153 | standard |
| 7.36383 | 0.0780334 | standard |
| 7.49792 | 0.243715 | standard |
| 7.56836 | 0.891198 | standard |
| 7.60237 | 1.0 | standard |
| 7.76574 | 0.999202 | standard |
| 7.86152 | 0.24593 | standard |
| 7.93329 | 0.178403 | standard |
| 8.14426 | 0.278172 | standard |
| 8.17725 | 0.415658 | standard |
| 8.20924 | 0.240229 | standard |
| 7.40859 | 0.0873401 | standard |
| 7.50931 | 0.271442 | standard |
| 7.57305 | 0.866156 | standard |
| 7.59874 | 1.0 | standard |
| 7.76612 | 0.917301 | standard |
| 7.80282 | 0.487845 | standard |
| 7.84822 | 0.257648 | standard |
| 7.90773 | 0.196685 | standard |
| 8.15213 | 0.265671 | standard |
| 8.17683 | 0.407373 | standard |
| 8.201 | 0.238171 | standard |
| 7.42383 | 0.0894273 | standard |
| 7.45509 | 0.0402051 | standard |
| 7.51237 | 0.271962 | standard |
| 7.57457 | 0.838831 | standard |
| 7.59766 | 1.0 | standard |
| 7.76722 | 0.88416 | standard |
| 7.80989 | 0.411064 | standard |
| 7.84192 | 0.269461 | standard |
| 7.90042 | 0.195533 | standard |
| 8.15481 | 0.254696 | standard |
| 8.1767 | 0.393219 | standard |
| 8.19816 | 0.231237 | standard |
| 7.43555 | 0.091897 | standard |
| 7.51471 | 0.269851 | standard |
| 7.57585 | 0.822486 | standard |
| 7.59614 | 1.00001 | standard |
| 7.76828 | 0.85188 | standard |
| 7.81616 | 0.37265 | standard |
| 7.89503 | 0.193026 | standard |
| 8.15692 | 0.244146 | standard |
| 8.17661 | 0.379717 | standard |
| 8.19597 | 0.224183 | standard |
| 7.48319 | 0.164209 | standard |
| 7.52436 | 0.405433 | standard |
| 7.56582 | 0.377097 | standard |
| 7.58052 | 1.00001 | standard |
| 7.59054 | 0.998614 | standard |
| 7.77637 | 0.75092 | standard |
| 7.82039 | 0.328358 | standard |
| 7.83091 | 0.442448 | standard |
| 7.87311 | 0.263195 | standard |
| 7.87851 | 0.245319 | standard |
| 8.16655 | 0.300383 | standard |
| 8.17631 | 0.482333 | standard |
| 8.18615 | 0.29033 | standard |
| 7.4983 | 0.184681 | standard |
| 7.52588 | 0.427264 | standard |
| 7.55339 | 0.27686 | standard |
| 7.58229 | 1.0 | standard |
| 7.58893 | 0.998685 | standard |
| 7.76874 | 0.569066 | standard |
| 7.78505 | 0.393626 | standard |
| 7.81275 | 0.285456 | standard |
| 7.81632 | 0.259884 | standard |
| 7.83889 | 0.32977 | standard |
| 7.8424 | 0.313277 | standard |
| 7.86643 | 0.272988 | standard |
| 7.87013 | 0.258629 | standard |
| 8.16971 | 0.300814 | standard |
| 8.17627 | 0.491957 | standard |
| 8.18282 | 0.300795 | standard |
| 7.50568 | 0.192541 | standard |
| 7.52645 | 0.429269 | standard |
| 7.54713 | 0.256447 | standard |
| 7.58312 | 1.00019 | standard |
| 7.5881 | 0.999855 | standard |
| 7.76878 | 0.560995 | standard |
| 7.78874 | 0.349079 | standard |
| 7.80949 | 0.28694 | standard |
| 7.81212 | 0.264406 | standard |
| 7.84256 | 0.319321 | standard |
| 7.84519 | 0.307809 | standard |
| 7.86326 | 0.279442 | standard |
| 7.86598 | 0.268318 | standard |
| 8.17134 | 0.301308 | standard |
| 8.17627 | 0.493161 | standard |
| 8.1812 | 0.3013 | standard |
| 7.51009 | 0.197744 | standard |
| 7.52667 | 0.430247 | standard |
| 7.54331 | 0.247312 | standard |
| 7.58363 | 1.00045 | standard |
| 7.58765 | 0.999777 | standard |
| 7.76876 | 0.5575 | standard |
| 7.79096 | 0.33156 | standard |
| 7.79297 | 0.299486 | standard |
| 7.80753 | 0.286002 | standard |
| 7.80976 | 0.265662 | standard |
| 7.84468 | 0.309363 | standard |
| 7.84695 | 0.300403 | standard |
| 7.86134 | 0.282063 | standard |
| 7.86353 | 0.272518 | standard |
| 8.17235 | 0.304243 | standard |
| 8.17622 | 0.494965 | standard |
| 8.18022 | 0.300776 | standard |
| 7.51297 | 0.20065 | standard |
| 7.52685 | 0.429756 | standard |
| 7.54068 | 0.241121 | standard |
| 7.58396 | 1.00012 | standard |
| 7.58727 | 1.00007 | standard |
| 7.76879 | 0.557032 | standard |
| 7.79241 | 0.319421 | standard |
| 7.79426 | 0.293741 | standard |
| 7.80631 | 0.287264 | standard |
| 7.80811 | 0.269906 | standard |
| 7.84623 | 0.306445 | standard |
| 7.84806 | 0.299758 | standard |
| 7.86011 | 0.281739 | standard |
| 7.86194 | 0.275772 | standard |
| 8.17298 | 0.303389 | standard |
| 8.17622 | 0.495288 | standard |
| 8.17946 | 0.303386 | standard |
| 7.51505 | 0.203118 | standard |
| 7.52695 | 0.429946 | standard |
| 7.53879 | 0.237428 | standard |
| 7.58418 | 1.00002 | standard |
| 7.58704 | 1.0 | standard |
| 7.76877 | 0.555767 | standard |
| 7.79347 | 0.312665 | standard |
| 7.79511 | 0.291884 | standard |
| 7.80538 | 0.285205 | standard |
| 7.80702 | 0.268925 | standard |
| 7.84727 | 0.299366 | standard |
| 7.84894 | 0.296395 | standard |
| 7.85916 | 0.279938 | standard |
| 7.86082 | 0.275099 | standard |
| 8.17342 | 0.302777 | standard |
| 8.17622 | 0.495062 | standard |
| 8.17902 | 0.302775 | standard |
| 7.51584 | 0.204207 | standard |
| 7.52695 | 0.430156 | standard |
| 7.53805 | 0.236365 | standard |
| 7.58428 | 1.0 | standard |
| 7.58695 | 0.999989 | standard |
| 7.76878 | 0.557368 | standard |
| 7.79397 | 0.313345 | standard |
| 7.79541 | 0.295136 | standard |
| 7.80502 | 0.285395 | standard |
| 7.80654 | 0.270259 | standard |
| 7.84777 | 0.301067 | standard |
| 7.84923 | 0.299408 | standard |
| 7.85887 | 0.28333 | standard |
| 7.86033 | 0.278888 | standard |
| 8.1736 | 0.302569 | standard |
| 8.17622 | 0.495124 | standard |
| 8.17884 | 0.302568 | standard |
| 7.51654 | 0.204683 | standard |
| 7.52695 | 0.429352 | standard |
| 7.53736 | 0.234698 | standard |
| 7.58437 | 1.00001 | standard |
| 7.58686 | 1.0 | standard |
| 7.76878 | 0.553757 | standard |
| 7.79435 | 0.309507 | standard |
| 7.79574 | 0.292511 | standard |
| 7.80473 | 0.288761 | standard |
| 7.80603 | 0.275299 | standard |
| 7.84815 | 0.298207 | standard |
| 7.84956 | 0.296779 | standard |
| 7.85857 | 0.284796 | standard |
| 7.85988 | 0.280338 | standard |
| 8.17379 | 0.303284 | standard |
| 8.17622 | 0.495101 | standard |
| 8.17865 | 0.303283 | standard |
| 7.51773 | 0.208494 | standard |
| 7.52705 | 0.431771 | standard |
| 7.53627 | 0.232614 | standard |
| 7.58451 | 0.998513 | standard |
| 7.58677 | 1.0002 | standard |
| 7.76876 | 0.560649 | standard |
| 7.79493 | 0.307423 | standard |
| 7.79619 | 0.292721 | standard |
| 7.80421 | 0.290112 | standard |
| 7.80538 | 0.277678 | standard |
| 7.84872 | 0.295895 | standard |
| 7.84998 | 0.294827 | standard |
| 7.85807 | 0.290735 | standard |
| 7.85917 | 0.289136 | standard |
| 8.17406 | 0.304995 | standard |
| 8.17622 | 0.497871 | standard |
| 8.17838 | 0.304994 | standard |
| 7.51827 | 0.209684 | standard |
| 7.52705 | 0.429371 | standard |
| 7.53577 | 0.231371 | standard |
| 7.58455 | 1.00028 | standard |
| 7.58668 | 1.00028 | standard |
| 7.76877 | 0.558154 | standard |
| 7.79522 | 0.306177 | standard |
| 7.7964 | 0.292692 | standard |
| 7.80394 | 0.287605 | standard |
| 7.80512 | 0.274848 | standard |
| 7.84901 | 0.293223 | standard |
| 7.8502 | 0.29484 | standard |
| 7.85787 | 0.292649 | standard |
| 7.85887 | 0.291181 | standard |
| 8.17414 | 0.302316 | standard |
| 8.17622 | 0.495403 | standard |
| 8.1783 | 0.302315 | standard |
| 7.51872 | 0.209664 | standard |
| 7.52704 | 0.429006 | standard |
| 7.53537 | 0.228137 | standard |
| 7.58465 | 1.00032 | standard |
| 7.58663 | 0.998282 | standard |
| 7.76876 | 0.549162 | standard |
| 7.79552 | 0.305208 | standard |
| 7.7966 | 0.292938 | standard |
| 7.80372 | 0.281591 | standard |
| 7.80497 | 0.268292 | standard |
| 7.84931 | 0.292205 | standard |
| 7.8504 | 0.293788 | standard |
| 7.85763 | 0.286671 | standard |
| 7.85872 | 0.285013 | standard |
| 8.17436 | 0.307559 | standard |
| 8.17622 | 0.495326 | standard |
| 8.17821 | 0.300343 | standard |
| 7.5207 | 0.218166 | standard |
| 7.52704 | 0.433178 | standard |
| 7.53349 | 0.223094 | standard |
| 7.58483 | 1.00221 | standard |
| 7.5864 | 1.00222 | standard |
| 7.76888 | 0.561465 | standard |
| 7.79659 | 0.305629 | standard |
| 7.79732 | 0.297702 | standard |
| 7.80291 | 0.290229 | standard |
| 7.80382 | 0.279398 | standard |
| 7.85034 | 0.286917 | standard |
| 7.85125 | 0.288744 | standard |
| 7.85675 | 0.292634 | standard |
| 7.85757 | 0.291695 | standard |
| 8.17482 | 0.312083 | standard |
| 8.17622 | 0.50051 | standard |
| 8.17776 | 0.30276 | standard |