4-Piperidinobenzoic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02452 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H15NO2/c14-12(15)10-4-6-11(7-5-10)13-8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,14,15) | |
| Note 1 | 24,25?21,22 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-Piperidinobenzoic acid | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | 1.589 | -14.0 | 6.223 | 6.223 | 6.223 | 6.223 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 1.589 | 6.223 | 6.223 | 6.223 | 6.223 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 1.699 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.585 | 5.585 | 0 | 0 |
| 19 | 0 | 0 | 0 | 1.699 | 0 | 0 | 0 | 0 | 0 | 0 | 5.585 | 5.585 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 1.699 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.585 | 5.585 |
| 21 | 0 | 0 | 0 | 0 | 0 | 1.699 | 0 | 0 | 0 | 0 | 0 | 0 | 5.585 | 5.585 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 7.818 | 1.5 | 8.657 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.818 | 0 | 8.657 | 0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.128 | 1.5 | 0 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.128 | 0 | 0 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.214 | -14.0 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.214 | 0 | 0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.214 | -14.0 |
| 29 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.214 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.57818 | 0.221782 | standard |
| 1.58826 | 0.364936 | standard |
| 1.59831 | 0.302752 | standard |
| 1.60792 | 0.118984 | standard |
| 1.68051 | 0.219947 | standard |
| 1.68964 | 0.575888 | standard |
| 1.69918 | 0.747185 | standard |
| 1.70873 | 0.49438 | standard |
| 1.7178 | 0.167814 | standard |
| 3.20498 | 0.5717 | standard |
| 3.21395 | 1.00003 | standard |
| 3.22286 | 0.571738 | standard |
| 7.12094 | 0.767717 | standard |
| 7.1353 | 0.778894 | standard |
| 7.81097 | 0.778091 | standard |
| 7.82524 | 0.767009 | standard |
| 1.65204 | 1.0 | standard |
| 3.21669 | 0.652127 | standard |
| 7.00367 | 0.370654 | standard |
| 7.21971 | 0.671176 | standard |
| 7.72646 | 0.671127 | standard |
| 7.94254 | 0.370494 | standard |
| 1.64577 | 1.0 | standard |
| 3.21592 | 0.720086 | standard |
| 7.04899 | 0.468581 | standard |
| 7.1926 | 0.69725 | standard |
| 7.75368 | 0.697424 | standard |
| 7.89718 | 0.468495 | standard |
| 1.63749 | 1.0 | standard |
| 3.15853 | 0.462033 | standard |
| 3.21544 | 0.782902 | standard |
| 7.07026 | 0.543835 | standard |
| 7.17773 | 0.73283 | standard |
| 7.76847 | 0.732527 | standard |
| 7.87598 | 0.543583 | standard |
| 1.63757 | 1.0 | standard |
| 1.75207 | 0.355346 | standard |
| 3.16367 | 0.483857 | standard |
| 3.21523 | 0.818454 | standard |
| 7.07708 | 0.580695 | standard |
| 7.17264 | 0.757505 | standard |
| 7.7736 | 0.757201 | standard |
| 7.86909 | 0.580695 | standard |
| 1.63949 | 1.0 | standard |
| 1.69454 | 0.73002 | standard |
| 1.74818 | 0.3758 | standard |
| 3.16805 | 0.51491 | standard |
| 3.21512 | 0.874509 | standard |
| 7.08253 | 0.6315 | standard |
| 7.16851 | 0.802007 | standard |
| 7.77777 | 0.802 | standard |
| 7.86375 | 0.630989 | standard |
| 1.58679 | 0.313881 | standard |
| 1.61416 | 0.398551 | standard |
| 1.64795 | 0.41891 | standard |
| 1.67352 | 0.674618 | standard |
| 1.69978 | 0.725938 | standard |
| 1.72663 | 0.437626 | standard |
| 3.1887 | 0.585365 | standard |
| 3.21438 | 1.00001 | standard |
| 3.23789 | 0.583579 | standard |
| 7.10598 | 0.756852 | standard |
| 7.14898 | 0.855486 | standard |
| 7.7972 | 0.855482 | standard |
| 7.8402 | 0.756847 | standard |
| 1.56748 | 0.184835 | standard |
| 1.58649 | 0.333208 | standard |
| 1.60596 | 0.32752 | standard |
| 1.62195 | 0.177885 | standard |
| 1.66457 | 0.273232 | standard |
| 1.68137 | 0.615147 | standard |
| 1.69971 | 0.729077 | standard |
| 1.71824 | 0.454024 | standard |
| 3.19651 | 0.5777 | standard |
| 3.21411 | 1.00001 | standard |
| 3.23118 | 0.575901 | standard |
| 7.11356 | 0.756415 | standard |
| 7.14219 | 0.820801 | standard |
| 7.80399 | 0.821308 | standard |
| 7.83262 | 0.756417 | standard |
| 1.57259 | 0.200745 | standard |
| 1.58736 | 0.348417 | standard |
| 1.60224 | 0.313279 | standard |
| 1.61562 | 0.141873 | standard |
| 1.67212 | 0.241636 | standard |
| 1.68542 | 0.592842 | standard |
| 1.69948 | 0.737638 | standard |
| 1.71363 | 0.472213 | standard |
| 3.20068 | 0.574437 | standard |
| 3.21401 | 1.00001 | standard |
| 3.22716 | 0.573534 | standard |
| 7.1173 | 0.757226 | standard |
| 7.13875 | 0.802581 | standard |
| 7.80743 | 0.802496 | standard |
| 7.82898 | 0.754784 | standard |
| 1.57592 | 0.213088 | standard |
| 1.58791 | 0.359059 | standard |
| 1.59992 | 0.307504 | standard |
| 1.61117 | 0.127011 | standard |
| 1.67703 | 0.227961 | standard |
| 1.68792 | 0.583208 | standard |
| 1.69931 | 0.744145 | standard |
| 1.7107 | 0.485995 | standard |
| 1.72124 | 0.165132 | standard |
| 3.20325 | 0.572818 | standard |
| 3.21397 | 1.0001 | standard |
| 3.22459 | 0.572673 | standard |
| 7.11946 | 0.769992 | standard |
| 7.13668 | 0.783435 | standard |
| 7.8096 | 0.782759 | standard |
| 7.82671 | 0.769413 | standard |
| 1.57818 | 0.221693 | standard |
| 1.58826 | 0.365087 | standard |
| 1.59831 | 0.30256 | standard |
| 1.60792 | 0.11899 | standard |
| 1.68051 | 0.219321 | standard |
| 1.68964 | 0.575624 | standard |
| 1.69918 | 0.746864 | standard |
| 1.70873 | 0.494043 | standard |
| 1.7178 | 0.167559 | standard |
| 3.20498 | 0.571241 | standard |
| 3.21395 | 1.00003 | standard |
| 3.22286 | 0.570559 | standard |
| 7.12094 | 0.767204 | standard |
| 7.1353 | 0.778374 | standard |
| 7.81097 | 0.777571 | standard |
| 7.82524 | 0.766496 | standard |
| 1.57188 | 0.0728772 | standard |
| 1.57977 | 0.228984 | standard |
| 1.58846 | 0.369055 | standard |
| 1.59712 | 0.299421 | standard |
| 1.60548 | 0.114284 | standard |
| 1.68298 | 0.214268 | standard |
| 1.69089 | 0.571622 | standard |
| 1.69909 | 0.749363 | standard |
| 1.7073 | 0.500323 | standard |
| 1.71512 | 0.17064 | standard |
| 3.20624 | 0.570944 | standard |
| 3.21394 | 1.00001 | standard |
| 3.2216 | 0.571042 | standard |
| 7.12202 | 0.769998 | standard |
| 7.13422 | 0.771436 | standard |
| 7.81196 | 0.772367 | standard |
| 7.82426 | 0.770811 | standard |
| 1.57295 | 0.0737749 | standard |
| 1.58043 | 0.231416 | standard |
| 1.58854 | 0.370367 | standard |
| 1.59665 | 0.296462 | standard |
| 1.60445 | 0.112379 | standard |
| 1.68403 | 0.212388 | standard |
| 1.69141 | 0.568588 | standard |
| 1.69906 | 0.748979 | standard |
| 1.70674 | 0.502472 | standard |
| 1.71405 | 0.17148 | standard |
| 3.20675 | 0.570317 | standard |
| 3.21394 | 1.00001 | standard |
| 3.22108 | 0.57025 | standard |
| 7.12241 | 0.767926 | standard |
| 7.13382 | 0.769292 | standard |
| 7.81235 | 0.770291 | standard |
| 7.82386 | 0.768831 | standard |
| 1.57386 | 0.0743878 | standard |
| 1.58098 | 0.233717 | standard |
| 1.58861 | 0.371027 | standard |
| 1.59622 | 0.29504 | standard |
| 1.60356 | 0.110979 | standard |
| 1.6849 | 0.210215 | standard |
| 1.69185 | 0.566425 | standard |
| 1.69904 | 0.74891 | standard |
| 1.70624 | 0.504201 | standard |
| 1.71311 | 0.172064 | standard |
| 3.20719 | 0.570259 | standard |
| 3.21393 | 1.0 | standard |
| 3.22063 | 0.569906 | standard |
| 7.12281 | 0.770971 | standard |
| 7.13353 | 0.768523 | standard |
| 7.81275 | 0.773423 | standard |
| 7.82347 | 0.767208 | standard |
| 1.57551 | 0.0760873 | standard |
| 1.58192 | 0.238239 | standard |
| 1.58871 | 0.373649 | standard |
| 1.59549 | 0.292813 | standard |
| 1.60204 | 0.10827 | standard |
| 1.68643 | 0.207845 | standard |
| 1.69259 | 0.562264 | standard |
| 1.69901 | 0.752093 | standard |
| 1.70539 | 0.508818 | standard |
| 1.71157 | 0.173283 | standard |
| 3.20791 | 0.569231 | standard |
| 3.21393 | 1.0 | standard |
| 3.2199 | 0.570662 | standard |
| 7.1234 | 0.768387 | standard |
| 7.13294 | 0.769774 | standard |
| 7.81334 | 0.768387 | standard |
| 7.82288 | 0.769773 | standard |
| 1.57626 | 0.07646 | standard |
| 1.58234 | 0.240334 | standard |
| 1.58875 | 0.373709 | standard |
| 1.59516 | 0.291789 | standard |
| 1.6014 | 0.106922 | standard |
| 1.68705 | 0.206064 | standard |
| 1.69292 | 0.560349 | standard |
| 1.699 | 0.751601 | standard |
| 1.70505 | 0.510372 | standard |
| 1.71089 | 0.174403 | standard |
| 3.20824 | 0.569107 | standard |
| 3.21393 | 1.0 | standard |
| 3.21958 | 0.569517 | standard |
| 7.12359 | 0.76463 | standard |
| 7.13264 | 0.768691 | standard |
| 7.81353 | 0.770078 | standard |
| 7.82258 | 0.768622 | standard |
| 1.57683 | 0.0770984 | standard |
| 1.58267 | 0.243296 | standard |
| 1.58878 | 0.374648 | standard |
| 1.5949 | 0.289783 | standard |
| 1.60081 | 0.106253 | standard |
| 1.68762 | 0.204986 | standard |
| 1.69322 | 0.558689 | standard |
| 1.69899 | 0.752339 | standard |
| 1.70474 | 0.513479 | standard |
| 1.7103 | 0.175349 | standard |
| 3.20852 | 0.568661 | standard |
| 3.21393 | 1.0 | standard |
| 3.2193 | 0.569926 | standard |
| 7.12389 | 0.771284 | standard |
| 7.13245 | 0.765241 | standard |
| 7.81373 | 0.766603 | standard |
| 7.82239 | 0.766602 | standard |
| 1.57968 | 0.0802465 | standard |
| 1.58419 | 0.250142 | standard |
| 1.58892 | 0.377155 | standard |
| 1.59364 | 0.282547 | standard |
| 1.59823 | 0.101597 | standard |
| 1.69015 | 0.198855 | standard |
| 1.69448 | 0.552723 | standard |
| 1.69893 | 0.752072 | standard |
| 1.70336 | 0.519857 | standard |
| 1.7076 | 0.179238 | standard |
| 3.20977 | 0.568184 | standard |
| 3.21393 | 1.0 | standard |
| 3.21805 | 0.570762 | standard |
| 7.12488 | 0.770758 | standard |
| 7.13146 | 0.762779 | standard |
| 7.81471 | 0.764537 | standard |
| 7.82141 | 0.764537 | standard |