5-Phenylthiophene-2-carboxylic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02345 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H8O2S/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13) | |
| Note 1 | 20?21 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 5-Phenylthiophene-2-carboxylic 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 | 7.415 | 7.859 | 7.859 | 0 | 0 | 0 | 0 |
| 16 | 0 | 7.486 | 1.5 | 8.325 | 0 | 0 | 0 |
| 17 | 0 | 0 | 7.486 | 0 | 8.325 | 0 | 0 |
| 18 | 0 | 0 | 0 | 7.764 | 1.5 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 7.764 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 7.444 | 4.106 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 7.555 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.4006 | 0.209447 | standard |
| 7.41359 | 0.455563 | standard |
| 7.42649 | 0.425783 | standard |
| 7.44038 | 0.586758 | standard |
| 7.44718 | 0.650491 | standard |
| 7.47368 | 0.553969 | standard |
| 7.48708 | 0.885606 | standard |
| 7.50022 | 0.408467 | standard |
| 7.55136 | 0.643046 | standard |
| 7.55816 | 0.576624 | standard |
| 7.75789 | 1.0003 | standard |
| 7.77145 | 0.908676 | standard |
| 7.37806 | 0.361342 | standard |
| 7.48613 | 0.871764 | standard |
| 7.51999 | 1.0 | standard |
| 7.68528 | 0.399425 | standard |
| 7.79872 | 0.188888 | standard |
| 7.92285 | 0.0801831 | standard |
| 7.40397 | 0.710822 | standard |
| 7.43601 | 0.705797 | standard |
| 7.47115 | 1.0 | standard |
| 7.52683 | 0.935581 | standard |
| 7.59246 | 0.409268 | standard |
| 7.71139 | 0.46771 | standard |
| 7.73048 | 0.445787 | standard |
| 7.79032 | 0.291356 | standard |
| 7.85267 | 0.174527 | standard |
| 7.29936 | 0.0368641 | standard |
| 7.41934 | 0.887403 | standard |
| 7.43817 | 0.856842 | standard |
| 7.46421 | 1.00001 | standard |
| 7.49927 | 0.727315 | standard |
| 7.53475 | 0.819905 | standard |
| 7.58479 | 0.361549 | standard |
| 7.73 | 0.532782 | standard |
| 7.78014 | 0.306135 | standard |
| 7.82582 | 0.24875 | standard |
| 7.31032 | 0.038328 | standard |
| 7.42567 | 0.885913 | standard |
| 7.4403 | 0.913195 | standard |
| 7.4618 | 1.0 | standard |
| 7.49721 | 0.68766 | standard |
| 7.53655 | 0.793161 | standard |
| 7.58178 | 0.373188 | standard |
| 7.64579 | 0.098968 | standard |
| 7.73216 | 0.55676 | standard |
| 7.76647 | 0.280335 | standard |
| 7.78333 | 0.28706 | standard |
| 7.79797 | 0.292792 | standard |
| 7.81794 | 0.277423 | standard |
| 7.31895 | 0.040971 | standard |
| 7.44243 | 0.938669 | standard |
| 7.45967 | 1.0 | standard |
| 7.49563 | 0.646775 | standard |
| 7.538 | 0.775862 | standard |
| 7.57917 | 0.399567 | standard |
| 7.65356 | 0.0752825 | standard |
| 7.73428 | 0.568095 | standard |
| 7.79622 | 0.311706 | standard |
| 7.8119 | 0.298202 | standard |
| 7.36778 | 0.073704 | standard |
| 7.40705 | 0.172567 | standard |
| 7.41461 | 0.193564 | standard |
| 7.44042 | 0.641553 | standard |
| 7.45309 | 1.00003 | standard |
| 7.4899 | 0.511681 | standard |
| 7.52321 | 0.205056 | standard |
| 7.54531 | 0.52708 | standard |
| 7.56582 | 0.362556 | standard |
| 7.74695 | 0.645971 | standard |
| 7.78531 | 0.470051 | standard |
| 7.38471 | 0.141156 | standard |
| 7.41049 | 0.309571 | standard |
| 7.43606 | 1.00007 | standard |
| 7.45033 | 0.752861 | standard |
| 7.46226 | 0.63896 | standard |
| 7.48856 | 0.751681 | standard |
| 7.51288 | 0.298964 | standard |
| 7.5483 | 0.661275 | standard |
| 7.5619 | 0.530901 | standard |
| 7.75183 | 0.957236 | standard |
| 7.77828 | 0.79033 | standard |
| 7.39278 | 0.176054 | standard |
| 7.41231 | 0.382275 | standard |
| 7.43144 | 0.549588 | standard |
| 7.43843 | 0.627971 | standard |
| 7.44876 | 0.690893 | standard |
| 7.46776 | 0.592041 | standard |
| 7.4878 | 0.833875 | standard |
| 7.50704 | 0.355468 | standard |
| 7.54978 | 0.665271 | standard |
| 7.56003 | 0.565471 | standard |
| 7.75477 | 1.0 | standard |
| 7.77487 | 0.873248 | standard |
| 7.3975 | 0.195321 | standard |
| 7.41309 | 0.424726 | standard |
| 7.42854 | 0.462429 | standard |
| 7.43968 | 0.592172 | standard |
| 7.44777 | 0.664298 | standard |
| 7.47128 | 0.566855 | standard |
| 7.48735 | 0.860146 | standard |
| 7.50298 | 0.384184 | standard |
| 7.55077 | 0.651241 | standard |
| 7.55895 | 0.571592 | standard |
| 7.75662 | 1.00028 | standard |
| 7.77284 | 0.89108 | standard |
| 7.4006 | 0.209445 | standard |
| 7.41359 | 0.455563 | standard |
| 7.42649 | 0.425784 | standard |
| 7.44038 | 0.586756 | standard |
| 7.44718 | 0.650491 | standard |
| 7.47368 | 0.553971 | standard |
| 7.48708 | 0.885606 | standard |
| 7.50022 | 0.408467 | standard |
| 7.55136 | 0.643045 | standard |
| 7.55816 | 0.576622 | standard |
| 7.75789 | 1.0003 | standard |
| 7.77145 | 0.908675 | standard |
| 7.4027 | 0.220205 | standard |
| 7.41391 | 0.47913 | standard |
| 7.42498 | 0.403481 | standard |
| 7.44087 | 0.586966 | standard |
| 7.44669 | 0.642664 | standard |
| 7.4754 | 0.547151 | standard |
| 7.4869 | 0.903248 | standard |
| 7.49823 | 0.421717 | standard |
| 7.55186 | 0.637624 | standard |
| 7.55767 | 0.580649 | standard |
| 7.75876 | 1.00012 | standard |
| 7.77043 | 0.921518 | standard |
| 7.40354 | 0.225347 | standard |
| 7.414 | 0.489923 | standard |
| 7.42438 | 0.396068 | standard |
| 7.44107 | 0.58949 | standard |
| 7.44649 | 0.641912 | standard |
| 7.47612 | 0.547025 | standard |
| 7.48685 | 0.911276 | standard |
| 7.49745 | 0.433969 | standard |
| 7.55206 | 0.637629 | standard |
| 7.55748 | 0.584263 | standard |
| 7.75915 | 1.00008 | standard |
| 7.77004 | 0.928375 | standard |
| 7.40428 | 0.228852 | standard |
| 7.41409 | 0.500949 | standard |
| 7.42381 | 0.388686 | standard |
| 7.44127 | 0.588443 | standard |
| 7.44639 | 0.637738 | standard |
| 7.47675 | 0.541329 | standard |
| 7.4868 | 0.916782 | standard |
| 7.49675 | 0.43197 | standard |
| 7.55215 | 0.634073 | standard |
| 7.55728 | 0.584067 | standard |
| 7.75949 | 1.00115 | standard |
| 7.76974 | 0.929686 | standard |
| 7.40552 | 0.236626 | standard |
| 7.41419 | 0.515955 | standard |
| 7.4229 | 0.37899 | standard |
| 7.44156 | 0.592511 | standard |
| 7.4461 | 0.636705 | standard |
| 7.47779 | 0.544133 | standard |
| 7.48676 | 0.92465 | standard |
| 7.49561 | 0.44877 | standard |
| 7.55245 | 0.633897 | standard |
| 7.55698 | 0.589262 | standard |
| 7.76003 | 1.00003 | standard |
| 7.76912 | 0.946919 | standard |
| 7.40602 | 0.238212 | standard |
| 7.41426 | 0.519365 | standard |
| 7.4225 | 0.372262 | standard |
| 7.44166 | 0.589439 | standard |
| 7.446 | 0.6312 | standard |
| 7.47822 | 0.5363 | standard |
| 7.48671 | 0.923215 | standard |
| 7.49511 | 0.447147 | standard |
| 7.55255 | 0.628725 | standard |
| 7.55689 | 0.586605 | standard |
| 7.76027 | 1.00083 | standard |
| 7.76891 | 0.942193 | standard |
| 7.40646 | 0.240718 | standard |
| 7.4143 | 0.519955 | standard |
| 7.42213 | 0.367257 | standard |
| 7.44176 | 0.589515 | standard |
| 7.4459 | 0.629246 | standard |
| 7.47865 | 0.540762 | standard |
| 7.48668 | 0.927792 | standard |
| 7.49467 | 0.45574 | standard |
| 7.55265 | 0.62704 | standard |
| 7.55679 | 0.587012 | standard |
| 7.76048 | 1.00153 | standard |
| 7.76867 | 0.940424 | standard |
| 7.40842 | 0.25842 | standard |
| 7.41448 | 0.555235 | standard |
| 7.42052 | 0.357593 | standard |
| 7.44225 | 0.607376 | standard |
| 7.4454 | 0.634856 | standard |
| 7.48042 | 0.539583 | standard |
| 7.48661 | 0.958907 | standard |
| 7.49276 | 0.466617 | standard |
| 7.55314 | 0.633574 | standard |
| 7.55629 | 0.605977 | standard |
| 7.76136 | 1.00189 | standard |
| 7.76772 | 0.978749 | standard |