2-{5-[2-(Phenylthio)acetyl]-2-thienyl}acetic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.17030 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C14H12O3S2/c15-12(9-18-10-4-2-1-3-5-10)13-7-6-11(19-13)8-14(16)17/h1-7H,8-9H2,(H,16,17) | |
| Note 1 | 29,30 nmissing (saturated?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-{5-[2-(Phenylthio)acetyl]-2-thienyl}acetic acid | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 20 | 7.312 | 7.947 | 7.947 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 7.338 | 0 | 7.947 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 7.338 | 0 | 7.947 | 0 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 7.428 | 1.5 | 0 | 0 | 0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 7.428 | 0 | 0 | 0 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 6.992 | 3.934 | 0 | 0 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 7.759 | 0 | 0 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.763 | -14.0 | 0 | 0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.763 | 0 | 0 |
| 29 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.405 | 16.12 |
| 30 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.405 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
Help
To zoom into a region, draw a box around it.Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.76332 | 1.0 | standard |
| 4.40516 | 0.999914 | standard |
| 6.989 | 0.161181 | standard |
| 6.99507 | 0.161184 | standard |
| 7.29662 | 0.0348525 | standard |
| 7.31032 | 0.088137 | standard |
| 7.3219 | 0.208301 | standard |
| 7.32659 | 0.230348 | standard |
| 7.33894 | 0.241581 | standard |
| 7.35071 | 0.0976138 | standard |
| 7.42291 | 0.281383 | standard |
| 7.43493 | 0.219968 | standard |
| 7.75561 | 0.161178 | standard |
| 7.76168 | 0.161175 | standard |
| 3.76332 | 0.908256 | standard |
| 4.40515 | 0.908392 | standard |
| 6.94537 | 0.150679 | standard |
| 7.03667 | 0.185537 | standard |
| 7.36822 | 1.0 | standard |
| 7.71396 | 0.184023 | standard |
| 7.80526 | 0.149829 | standard |
| 3.76332 | 0.999935 | standard |
| 4.40515 | 1.0 | standard |
| 6.96089 | 0.160959 | standard |
| 7.02162 | 0.181795 | standard |
| 7.36522 | 0.850613 | standard |
| 7.72897 | 0.180934 | standard |
| 7.78974 | 0.160419 | standard |
| 3.76332 | 0.999964 | standard |
| 4.40516 | 1.0 | standard |
| 6.96874 | 0.159971 | standard |
| 7.01433 | 0.173356 | standard |
| 7.35669 | 0.658705 | standard |
| 7.73638 | 0.173011 | standard |
| 7.78183 | 0.159765 | standard |
| 3.76332 | 0.999973 | standard |
| 4.40516 | 1.0 | standard |
| 6.97133 | 0.159761 | standard |
| 7.01187 | 0.171024 | standard |
| 7.35375 | 0.592411 | standard |
| 7.73881 | 0.170795 | standard |
| 7.77924 | 0.15963 | standard |
| 3.76332 | 0.999979 | standard |
| 4.40516 | 1.0 | standard |
| 6.9734 | 0.159512 | standard |
| 7.00989 | 0.168937 | standard |
| 7.35192 | 0.538418 | standard |
| 7.74069 | 0.168681 | standard |
| 7.77719 | 0.159317 | standard |
| 3.76332 | 1.0 | standard |
| 4.40516 | 0.999996 | standard |
| 6.98274 | 0.160774 | standard |
| 7.00105 | 0.161886 | standard |
| 7.31714 | 0.348156 | standard |
| 7.34195 | 0.322102 | standard |
| 7.41529 | 0.28486 | standard |
| 7.43556 | 0.179172 | standard |
| 7.74964 | 0.162045 | standard |
| 7.76783 | 0.160944 | standard |
| 3.76332 | 1.0 | standard |
| 4.40516 | 0.999981 | standard |
| 6.98587 | 0.161448 | standard |
| 6.998 | 0.161474 | standard |
| 7.32113 | 0.369266 | standard |
| 7.34056 | 0.271407 | standard |
| 7.4187 | 0.274938 | standard |
| 7.43969 | 0.176252 | standard |
| 7.75258 | 0.161448 | standard |
| 7.76471 | 0.161424 | standard |
| 3.76332 | 1.0 | standard |
| 4.40516 | 0.999963 | standard |
| 6.98744 | 0.161294 | standard |
| 6.99653 | 0.161305 | standard |
| 7.28864 | 0.0282334 | standard |
| 7.32298 | 0.366263 | standard |
| 7.33983 | 0.251757 | standard |
| 7.35406 | 0.09427 | standard |
| 7.42066 | 0.274279 | standard |
| 7.43763 | 0.193519 | standard |
| 7.75405 | 0.16129 | standard |
| 7.76314 | 0.16128 | standard |
| 3.76332 | 1.0 | standard |
| 4.40516 | 0.999941 | standard |
| 6.98836 | 0.16138 | standard |
| 6.99561 | 0.161386 | standard |
| 7.29336 | 0.031463 | standard |
| 7.32407 | 0.30974 | standard |
| 7.3393 | 0.244165 | standard |
| 7.35213 | 0.0930268 | standard |
| 7.42197 | 0.278149 | standard |
| 7.43608 | 0.208154 | standard |
| 7.75497 | 0.161377 | standard |
| 7.76222 | 0.161372 | standard |
| 3.76332 | 1.0 | standard |
| 4.40516 | 0.999914 | standard |
| 6.989 | 0.161181 | standard |
| 6.99507 | 0.161185 | standard |
| 7.29662 | 0.0348525 | standard |
| 7.31032 | 0.088138 | standard |
| 7.3219 | 0.208305 | standard |
| 7.32659 | 0.230351 | standard |
| 7.33894 | 0.241583 | standard |
| 7.35071 | 0.0976148 | standard |
| 7.42291 | 0.281384 | standard |
| 7.43493 | 0.219969 | standard |
| 7.75561 | 0.161178 | standard |
| 7.76168 | 0.161175 | standard |
| 3.76332 | 1.0 | standard |
| 4.40516 | 0.999883 | standard |
| 6.98936 | 0.160792 | standard |
| 6.99461 | 0.160794 | standard |
| 7.29898 | 0.0377205 | standard |
| 7.3102 | 0.0943212 | standard |
| 7.32053 | 0.167321 | standard |
| 7.3282 | 0.201602 | standard |
| 7.33867 | 0.242723 | standard |
| 7.34923 | 0.102438 | standard |
| 7.42358 | 0.282896 | standard |
| 7.43408 | 0.227216 | standard |
| 7.75597 | 0.160789 | standard |
| 7.76122 | 0.160787 | standard |
| 3.76332 | 1.0 | standard |
| 4.40516 | 0.999865 | standard |
| 6.98955 | 0.160889 | standard |
| 6.99442 | 0.160891 | standard |
| 7.29991 | 0.039149 | standard |
| 7.31038 | 0.0973794 | standard |
| 7.32012 | 0.15735 | standard |
| 7.32874 | 0.193276 | standard |
| 7.33865 | 0.243979 | standard |
| 7.34859 | 0.104638 | standard |
| 7.42389 | 0.283653 | standard |
| 7.43371 | 0.230651 | standard |
| 7.75616 | 0.160887 | standard |
| 7.76103 | 0.160885 | standard |
| 3.76332 | 1.0 | standard |
| 4.40516 | 0.999847 | standard |
| 6.98973 | 0.160699 | standard |
| 6.99434 | 0.160701 | standard |
| 7.30075 | 0.0405533 | standard |
| 7.31051 | 0.0994263 | standard |
| 7.31976 | 0.149024 | standard |
| 7.32926 | 0.188069 | standard |
| 7.33855 | 0.243392 | standard |
| 7.34792 | 0.106847 | standard |
| 7.42411 | 0.284229 | standard |
| 7.43339 | 0.233498 | standard |
| 7.75635 | 0.161587 | standard |
| 7.76084 | 0.161585 | standard |
| 3.76332 | 1.0 | standard |
| 4.40516 | 0.999806 | standard |
| 6.99001 | 0.160871 | standard |
| 6.99405 | 0.160872 | standard |
| 7.30212 | 0.0427798 | standard |
| 7.31079 | 0.105426 | standard |
| 7.31912 | 0.136391 | standard |
| 7.33012 | 0.179595 | standard |
| 7.33847 | 0.246879 | standard |
| 7.34689 | 0.110764 | standard |
| 7.42455 | 0.283443 | standard |
| 7.43287 | 0.237213 | standard |
| 7.75662 | 0.160869 | standard |
| 7.76067 | 0.160868 | standard |
| 3.76332 | 1.0 | standard |
| 4.40516 | 0.999783 | standard |
| 6.9901 | 0.160465 | standard |
| 6.99397 | 0.160466 | standard |
| 7.30268 | 0.0440044 | standard |
| 7.31089 | 0.10763 | standard |
| 7.31884 | 0.132197 | standard |
| 7.33052 | 0.175845 | standard |
| 7.33842 | 0.247107 | standard |
| 7.34644 | 0.112458 | standard |
| 7.42471 | 0.281995 | standard |
| 7.43261 | 0.239244 | standard |
| 7.75671 | 0.160464 | standard |
| 7.76058 | 0.160463 | standard |
| 3.76332 | 1.0 | standard |
| 4.40516 | 0.99976 | standard |
| 6.99019 | 0.160235 | standard |
| 6.99388 | 0.160235 | standard |
| 7.30318 | 0.0450811 | standard |
| 7.311 | 0.110259 | standard |
| 7.31856 | 0.128565 | standard |
| 7.33087 | 0.173456 | standard |
| 7.3384 | 0.247485 | standard |
| 7.34603 | 0.113672 | standard |
| 7.42488 | 0.282464 | standard |
| 7.43243 | 0.241132 | standard |
| 7.75681 | 0.161345 | standard |
| 7.76038 | 0.161344 | standard |
| 3.76332 | 1.0 | standard |
| 4.40516 | 0.999594 | standard |
| 6.99066 | 0.161063 | standard |
| 6.9934 | 0.161064 | standard |
| 7.30535 | 0.0503022 | standard |
| 7.31138 | 0.119935 | standard |
| 7.31734 | 0.113597 | standard |
| 7.3324 | 0.162067 | standard |
| 7.33827 | 0.251869 | standard |
| 7.3442 | 0.118664 | standard |
| 7.42562 | 0.27962 | standard |
| 7.4315 | 0.247362 | standard |
| 7.75717 | 0.159626 | standard |
| 7.76003 | 0.159625 | standard |