4-(Phenoxymethyl)benzoic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01800 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C14H12O3/c15-14(16)12-8-6-11(7-9-12)10-17-13-4-2-1-3-5-13/h1-9H,10H2,(H,15,16) | |
| Note 1 | 23,24?25,26 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-(Phenoxymethyl)benzoic acid | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 18 | 7.059 | 8.086 | 8.086 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 7.373 | 1.5 | 8.086 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 7.373 | 0 | 8.086 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 7.087 | 1.5 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 7.087 | 0 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 7.54 | 1.5 | 8.084 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 7.54 | 0 | 8.084 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.872 | 1.5 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.872 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.235 | -14.0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.235 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 5.23554 | 1.0 | standard |
| 7.04481 | 0.120659 | standard |
| 7.05829 | 0.253013 | standard |
| 7.0718 | 0.161782 | standard |
| 7.08032 | 0.413234 | standard |
| 7.09365 | 0.447658 | standard |
| 7.35946 | 0.237133 | standard |
| 7.37286 | 0.422129 | standard |
| 7.38627 | 0.198447 | standard |
| 7.53276 | 0.409225 | standard |
| 7.54613 | 0.442789 | standard |
| 7.86504 | 0.444927 | standard |
| 7.87829 | 0.411186 | standard |
| 5.23554 | 1.0 | standard |
| 6.79907 | 0.0400991 | standard |
| 6.85521 | 0.0473851 | standard |
| 6.96625 | 0.182861 | standard |
| 7.16416 | 0.851929 | standard |
| 7.24737 | 0.634639 | standard |
| 7.40481 | 0.397574 | standard |
| 7.61355 | 0.703056 | standard |
| 7.79737 | 0.667984 | standard |
| 8.00185 | 0.215918 | standard |
| 5.23554 | 1.0 | standard |
| 6.90172 | 0.0595382 | standard |
| 7.01072 | 0.285777 | standard |
| 7.04088 | 0.235594 | standard |
| 7.14157 | 0.676109 | standard |
| 7.27419 | 0.442187 | standard |
| 7.38476 | 0.268443 | standard |
| 7.45858 | 0.338333 | standard |
| 7.59393 | 0.599335 | standard |
| 7.81711 | 0.588072 | standard |
| 7.95204 | 0.273608 | standard |
| 5.23554 | 1.0 | standard |
| 6.94491 | 0.075207 | standard |
| 7.0316 | 0.36176 | standard |
| 7.12993 | 0.641099 | standard |
| 7.2918 | 0.373404 | standard |
| 7.38012 | 0.288209 | standard |
| 7.48205 | 0.396174 | standard |
| 7.5825 | 0.549907 | standard |
| 7.82862 | 0.545509 | standard |
| 7.92932 | 0.307863 | standard |
| 5.23554 | 1.0 | standard |
| 6.95857 | 0.0809246 | standard |
| 7.03827 | 0.394585 | standard |
| 7.12599 | 0.639118 | standard |
| 7.29864 | 0.354157 | standard |
| 7.37923 | 0.29973 | standard |
| 7.48804 | 0.37851 | standard |
| 7.57839 | 0.536382 | standard |
| 7.83274 | 0.532958 | standard |
| 7.92215 | 0.320099 | standard |
| 5.23554 | 1.0 | standard |
| 6.96937 | 0.0855714 | standard |
| 7.04346 | 0.426235 | standard |
| 7.1226 | 0.640586 | standard |
| 7.30446 | 0.338306 | standard |
| 7.37872 | 0.311121 | standard |
| 7.46907 | 0.16333 | standard |
| 7.49434 | 0.350662 | standard |
| 7.575 | 0.525491 | standard |
| 7.83616 | 0.522694 | standard |
| 7.91657 | 0.330208 | standard |
| 5.23554 | 1.0 | standard |
| 7.0159 | 0.106629 | standard |
| 7.06543 | 0.427451 | standard |
| 7.1056 | 0.513587 | standard |
| 7.33532 | 0.270721 | standard |
| 7.37515 | 0.384843 | standard |
| 7.41518 | 0.161262 | standard |
| 7.51832 | 0.378664 | standard |
| 7.55842 | 0.476475 | standard |
| 7.85271 | 0.475529 | standard |
| 7.89278 | 0.377172 | standard |
| 5.23554 | 1.0 | standard |
| 7.03057 | 0.113518 | standard |
| 7.05746 | 0.2602 | standard |
| 7.07321 | 0.410768 | standard |
| 7.08402 | 0.221167 | standard |
| 7.09986 | 0.471126 | standard |
| 7.34703 | 0.254806 | standard |
| 7.37373 | 0.412595 | standard |
| 7.40052 | 0.180049 | standard |
| 7.52569 | 0.394084 | standard |
| 7.55242 | 0.459585 | standard |
| 7.85875 | 0.460351 | standard |
| 7.88541 | 0.393081 | standard |
| 5.23554 | 1.0 | standard |
| 7.03775 | 0.117181 | standard |
| 7.05791 | 0.25429 | standard |
| 7.07714 | 0.519199 | standard |
| 7.0968 | 0.458926 | standard |
| 7.35319 | 0.246686 | standard |
| 7.37322 | 0.418991 | standard |
| 7.39331 | 0.189005 | standard |
| 7.52922 | 0.401942 | standard |
| 7.54927 | 0.451992 | standard |
| 7.86179 | 0.452137 | standard |
| 7.88184 | 0.401384 | standard |
| 5.23554 | 1.0 | standard |
| 7.04203 | 0.119298 | standard |
| 7.05817 | 0.252587 | standard |
| 7.07502 | 0.250564 | standard |
| 7.07885 | 0.427129 | standard |
| 7.09491 | 0.451948 | standard |
| 7.35693 | 0.241509 | standard |
| 7.37298 | 0.422187 | standard |
| 7.3891 | 0.194794 | standard |
| 7.53139 | 0.406268 | standard |
| 7.5474 | 0.446553 | standard |
| 7.86376 | 0.448236 | standard |
| 7.87978 | 0.406455 | standard |
| 5.23554 | 1.0 | standard |
| 7.04481 | 0.120659 | standard |
| 7.05829 | 0.253014 | standard |
| 7.0718 | 0.161783 | standard |
| 7.08032 | 0.413235 | standard |
| 7.09365 | 0.44766 | standard |
| 7.35946 | 0.237134 | standard |
| 7.37286 | 0.42213 | standard |
| 7.38627 | 0.198447 | standard |
| 7.53276 | 0.409226 | standard |
| 7.54613 | 0.442791 | standard |
| 7.86504 | 0.444929 | standard |
| 7.87829 | 0.411187 | standard |
| 5.23554 | 1.0 | standard |
| 7.04679 | 0.121727 | standard |
| 7.05837 | 0.25297 | standard |
| 7.0699 | 0.148303 | standard |
| 7.08136 | 0.413224 | standard |
| 7.09275 | 0.444497 | standard |
| 7.36126 | 0.233728 | standard |
| 7.37281 | 0.423478 | standard |
| 7.38426 | 0.201781 | standard |
| 7.53374 | 0.416628 | standard |
| 7.54524 | 0.436113 | standard |
| 7.86592 | 0.435537 | standard |
| 7.87731 | 0.418541 | standard |
| 5.23554 | 1.0 | standard |
| 7.04758 | 0.122173 | standard |
| 7.05839 | 0.252688 | standard |
| 7.06918 | 0.14512 | standard |
| 7.08175 | 0.413028 | standard |
| 7.09236 | 0.44264 | standard |
| 7.36206 | 0.233687 | standard |
| 7.37273 | 0.424403 | standard |
| 7.38347 | 0.202405 | standard |
| 7.53414 | 0.41644 | standard |
| 7.54485 | 0.434561 | standard |
| 7.86631 | 0.437187 | standard |
| 7.87692 | 0.418984 | standard |
| 5.23554 | 1.0 | standard |
| 7.04828 | 0.122556 | standard |
| 7.05842 | 0.252887 | standard |
| 7.06851 | 0.143131 | standard |
| 7.08204 | 0.413543 | standard |
| 7.09207 | 0.441629 | standard |
| 7.36268 | 0.232165 | standard |
| 7.37271 | 0.423943 | standard |
| 7.38278 | 0.203275 | standard |
| 7.53454 | 0.419238 | standard |
| 7.54456 | 0.43415 | standard |
| 7.86661 | 0.436899 | standard |
| 7.87663 | 0.417071 | standard |
| 5.23554 | 1.0 | standard |
| 7.04947 | 0.124816 | standard |
| 7.05845 | 0.251692 | standard |
| 7.06741 | 0.140198 | standard |
| 7.08264 | 0.414571 | standard |
| 7.09156 | 0.438484 | standard |
| 7.36377 | 0.230508 | standard |
| 7.37269 | 0.422406 | standard |
| 7.38163 | 0.206052 | standard |
| 7.53513 | 0.42699 | standard |
| 7.54397 | 0.428297 | standard |
| 7.86709 | 0.428922 | standard |
| 7.87604 | 0.423615 | standard |
| 5.23554 | 1.0 | standard |
| 7.04996 | 0.126821 | standard |
| 7.05846 | 0.25305 | standard |
| 7.06692 | 0.135867 | standard |
| 7.08284 | 0.414244 | standard |
| 7.09129 | 0.4405 | standard |
| 7.36419 | 0.227275 | standard |
| 7.37267 | 0.425163 | standard |
| 7.38115 | 0.207733 | standard |
| 7.53532 | 0.424601 | standard |
| 7.54377 | 0.428867 | standard |
| 7.86739 | 0.428836 | standard |
| 7.87584 | 0.425294 | standard |
| 5.23554 | 1.0 | standard |
| 7.05036 | 0.126864 | standard |
| 7.05848 | 0.253419 | standard |
| 7.06652 | 0.135212 | standard |
| 7.08311 | 0.420112 | standard |
| 7.0911 | 0.433925 | standard |
| 7.36466 | 0.228388 | standard |
| 7.37268 | 0.420959 | standard |
| 7.38074 | 0.211022 | standard |
| 7.53551 | 0.422582 | standard |
| 7.54358 | 0.427525 | standard |
| 7.86759 | 0.430104 | standard |
| 7.87554 | 0.426046 | standard |
| 5.23554 | 1.0 | standard |
| 7.05232 | 0.129272 | standard |
| 7.05851 | 0.253474 | standard |
| 7.06473 | 0.131664 | standard |
| 7.08402 | 0.42156 | standard |
| 7.0902 | 0.430282 | standard |
| 7.36643 | 0.221354 | standard |
| 7.37261 | 0.426283 | standard |
| 7.37883 | 0.214456 | standard |
| 7.5365 | 0.428906 | standard |
| 7.54258 | 0.429306 | standard |
| 7.86847 | 0.424643 | standard |
| 7.87467 | 0.424238 | standard |