3-Piperidinobenzoic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02555 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H15NO2/c14-12(15)10-5-4-6-11(9-10)13-7-2-1-3-8-13/h4-6,9H,1-3,7-8H2,(H,14,15) | |
| Note 1 | 23?24 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-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 | 1.583 | -14.0 | 6.14 | 6.2 | 6.14 | 6.2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 1.583 | 6.2 | 6.14 | 6.2 | 6.14 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 1.741 | -14.0 | 0 | 0 | 0 | 0 | 0 | 5.968 | 5.968 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 1.741 | 0 | 0 | 0 | 0 | 0 | 5.968 | 5.968 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 1.741 | -14.0 | 0 | 0 | 0 | 0 | 0 | 5.968 | 5.968 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 1.741 | 0 | 0 | 0 | 0 | 0 | 5.968 | 5.968 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 7.415 | 7.731 | 7.731 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.494 | 2.096 | 0 | 0 | 0 | 0 | 1.103 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.288 | 0 | 0 | 0 | 0 | 2.033 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.154 | -14.0 | 0 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.154 | 0 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.154 | -14.0 | 0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.154 | 0 |
| 29 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.604 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.56335 | 0.0769412 | standard |
| 1.57275 | 0.239642 | standard |
| 1.58282 | 0.377513 | standard |
| 1.5929 | 0.296778 | standard |
| 1.60263 | 0.110541 | standard |
| 1.72155 | 0.205464 | standard |
| 1.73116 | 0.573381 | standard |
| 1.74108 | 0.769191 | standard |
| 1.751 | 0.514449 | standard |
| 1.76055 | 0.17068 | standard |
| 3.14408 | 0.562459 | standard |
| 3.15376 | 1.0001 | standard |
| 3.16343 | 0.562118 | standard |
| 7.2778 | 0.156383 | standard |
| 7.28088 | 0.254309 | standard |
| 7.28407 | 0.17006 | standard |
| 7.29049 | 0.19729 | standard |
| 7.29365 | 0.304164 | standard |
| 7.29676 | 0.19046 | standard |
| 7.40238 | 0.22317 | standard |
| 7.41526 | 0.463646 | standard |
| 7.4281 | 0.251491 | standard |
| 7.48769 | 0.29509 | standard |
| 7.50049 | 0.216246 | standard |
| 7.60367 | 0.511583 | standard |
| 1.66806 | 0.984624 | standard |
| 3.03604 | 0.427469 | standard |
| 3.15692 | 0.701521 | standard |
| 7.22889 | 0.176625 | standard |
| 7.25701 | 0.174596 | standard |
| 7.4114 | 1.0 | standard |
| 7.59465 | 0.571808 | standard |
| 1.64882 | 1.0 | standard |
| 1.82631 | 0.370359 | standard |
| 3.07135 | 0.493185 | standard |
| 3.15595 | 0.813427 | standard |
| 7.30207 | 0.299308 | standard |
| 7.31464 | 0.29661 | standard |
| 7.35613 | 0.405183 | standard |
| 7.40823 | 0.732086 | standard |
| 7.43822 | 0.546204 | standard |
| 7.51619 | 0.394762 | standard |
| 7.59809 | 0.553659 | standard |
| 1.65551 | 1.0 | standard |
| 1.73784 | 0.788866 | standard |
| 1.80745 | 0.437493 | standard |
| 3.08993 | 0.600037 | standard |
| 3.15537 | 0.995772 | standard |
| 7.19766 | 0.071078 | standard |
| 7.23998 | 0.125544 | standard |
| 7.28075 | 0.227275 | standard |
| 7.31934 | 0.503769 | standard |
| 7.34174 | 0.39427 | standard |
| 7.41014 | 0.700171 | standard |
| 7.45627 | 0.527381 | standard |
| 7.49449 | 0.576314 | standard |
| 7.55182 | 0.183544 | standard |
| 7.59811 | 0.631205 | standard |
| 1.67589 | 0.872584 | standard |
| 1.73977 | 0.766351 | standard |
| 1.8014 | 0.436368 | standard |
| 3.09618 | 0.603155 | standard |
| 3.15515 | 1.0 | standard |
| 7.20923 | 0.0787071 | standard |
| 7.24345 | 0.130469 | standard |
| 7.26245 | 0.149743 | standard |
| 7.28447 | 0.227791 | standard |
| 7.33059 | 0.457497 | standard |
| 7.41086 | 0.646276 | standard |
| 7.4603 | 0.506034 | standard |
| 7.48848 | 0.606551 | standard |
| 7.54254 | 0.160905 | standard |
| 7.60023 | 0.599568 | standard |
| 1.64862 | 0.73647 | standard |
| 1.68742 | 0.789893 | standard |
| 1.74075 | 0.749243 | standard |
| 1.79665 | 0.434474 | standard |
| 3.10122 | 0.600322 | standard |
| 3.15499 | 1.0 | standard |
| 7.21839 | 0.083943 | standard |
| 7.24677 | 0.136767 | standard |
| 7.26436 | 0.147648 | standard |
| 7.28708 | 0.2271 | standard |
| 7.31528 | 0.379628 | standard |
| 7.33527 | 0.478928 | standard |
| 7.41146 | 0.606746 | standard |
| 7.4638 | 0.507613 | standard |
| 7.48362 | 0.602741 | standard |
| 7.53653 | 0.151437 | standard |
| 7.60102 | 0.583931 | standard |
| 1.55164 | 0.186669 | standard |
| 1.57956 | 0.335603 | standard |
| 1.60843 | 0.336145 | standard |
| 1.63199 | 0.189226 | standard |
| 1.68731 | 0.277057 | standard |
| 1.7139 | 0.616224 | standard |
| 1.74234 | 0.731176 | standard |
| 1.77112 | 0.453817 | standard |
| 3.12573 | 0.573442 | standard |
| 3.15412 | 1.0 | standard |
| 3.18183 | 0.564674 | standard |
| 7.25599 | 0.122133 | standard |
| 7.26591 | 0.20494 | standard |
| 7.27614 | 0.153671 | standard |
| 7.29317 | 0.217036 | standard |
| 7.30334 | 0.351034 | standard |
| 7.31335 | 0.23705 | standard |
| 7.37583 | 0.213036 | standard |
| 7.41398 | 0.487636 | standard |
| 7.45168 | 0.307382 | standard |
| 7.47612 | 0.365437 | standard |
| 7.483 | 0.349521 | standard |
| 7.51393 | 0.160736 | standard |
| 7.60313 | 0.530582 | standard |
| 1.56162 | 0.207949 | standard |
| 1.58125 | 0.356462 | standard |
| 1.60096 | 0.315176 | standard |
| 1.61904 | 0.137969 | standard |
| 1.70349 | 0.233238 | standard |
| 1.72223 | 0.593989 | standard |
| 1.74174 | 0.749268 | standard |
| 1.76131 | 0.480269 | standard |
| 1.77972 | 0.159649 | standard |
| 3.1347 | 0.565074 | standard |
| 3.15388 | 1.00002 | standard |
| 3.17291 | 0.563246 | standard |
| 7.26734 | 0.13757 | standard |
| 7.27359 | 0.229802 | standard |
| 7.28013 | 0.161049 | standard |
| 7.2925 | 0.208198 | standard |
| 7.29897 | 0.33281 | standard |
| 7.30528 | 0.214525 | standard |
| 7.38914 | 0.214535 | standard |
| 7.41472 | 0.470937 | standard |
| 7.44015 | 0.271258 | standard |
| 7.48165 | 0.325625 | standard |
| 7.48485 | 0.319255 | standard |
| 7.50713 | 0.183752 | standard |
| 7.60353 | 0.515199 | standard |
| 1.56717 | 0.223044 | standard |
| 1.58212 | 0.366872 | standard |
| 1.59709 | 0.306838 | standard |
| 1.6113 | 0.122359 | standard |
| 1.71231 | 0.218004 | standard |
| 1.72662 | 0.584154 | standard |
| 1.74138 | 0.760983 | standard |
| 1.75617 | 0.4976 | standard |
| 1.77028 | 0.16466 | standard |
| 3.13936 | 0.563457 | standard |
| 3.15381 | 1.00001 | standard |
| 3.16821 | 0.562637 | standard |
| 7.27265 | 0.149127 | standard |
| 7.27727 | 0.243123 | standard |
| 7.28207 | 0.164459 | standard |
| 7.29164 | 0.204023 | standard |
| 7.29643 | 0.319344 | standard |
| 7.30116 | 0.200317 | standard |
| 7.39578 | 0.217867 | standard |
| 7.41502 | 0.465255 | standard |
| 7.43425 | 0.260308 | standard |
| 7.48478 | 0.310551 | standard |
| 7.48649 | 0.309785 | standard |
| 7.50374 | 0.199653 | standard |
| 7.60399 | 0.511197 | standard |
| 1.55964 | 0.0746578 | standard |
| 1.57054 | 0.232416 | standard |
| 1.58257 | 0.373524 | standard |
| 1.59461 | 0.301242 | standard |
| 1.60617 | 0.115098 | standard |
| 1.71781 | 0.21049 | standard |
| 1.72932 | 0.579078 | standard |
| 1.74119 | 0.766532 | standard |
| 1.75307 | 0.508526 | standard |
| 1.76446 | 0.168334 | standard |
| 3.14219 | 0.562837 | standard |
| 3.15377 | 1.00013 | standard |
| 3.16533 | 0.561949 | standard |
| 7.27567 | 0.152419 | standard |
| 7.27945 | 0.249271 | standard |
| 7.28321 | 0.16847 | standard |
| 7.29094 | 0.199295 | standard |
| 7.2948 | 0.310584 | standard |
| 7.29859 | 0.193644 | standard |
| 7.3998 | 0.220965 | standard |
| 7.4152 | 0.46386 | standard |
| 7.43058 | 0.254666 | standard |
| 7.48655 | 0.300432 | standard |
| 7.48769 | 0.300365 | standard |
| 7.50169 | 0.211227 | standard |
| 7.60378 | 0.506481 | standard |
| 1.56336 | 0.076841 | standard |
| 1.57275 | 0.239907 | standard |
| 1.58282 | 0.377662 | standard |
| 1.5929 | 0.296981 | standard |
| 1.60263 | 0.110605 | standard |
| 1.72155 | 0.205806 | standard |
| 1.73116 | 0.573681 | standard |
| 1.74108 | 0.769004 | standard |
| 1.751 | 0.514712 | standard |
| 1.76055 | 0.170839 | standard |
| 3.14408 | 0.562769 | standard |
| 3.15376 | 1.0001 | standard |
| 3.16343 | 0.562527 | standard |
| 7.2778 | 0.156449 | standard |
| 7.28088 | 0.254415 | standard |
| 7.28407 | 0.170132 | standard |
| 7.29049 | 0.197373 | standard |
| 7.29365 | 0.304291 | standard |
| 7.29676 | 0.19054 | standard |
| 7.40238 | 0.223261 | standard |
| 7.41526 | 0.463837 | standard |
| 7.4281 | 0.251595 | standard |
| 7.48769 | 0.295216 | standard |
| 7.50049 | 0.216337 | standard |
| 7.60367 | 0.511799 | standard |
| 1.56613 | 0.0790383 | standard |
| 1.57434 | 0.245889 | standard |
| 1.58298 | 0.380189 | standard |
| 1.59163 | 0.293448 | standard |
| 1.6 | 0.107769 | standard |
| 1.72422 | 0.202124 | standard |
| 1.7325 | 0.568435 | standard |
| 1.741 | 0.77159 | standard |
| 1.74952 | 0.521133 | standard |
| 1.75773 | 0.172732 | standard |
| 3.14545 | 0.562558 | standard |
| 3.15375 | 1.00008 | standard |
| 3.16206 | 0.562195 | standard |
| 7.27922 | 0.158534 | standard |
| 7.28187 | 0.255744 | standard |
| 7.2846 | 0.169698 | standard |
| 7.29015 | 0.195532 | standard |
| 7.29286 | 0.300772 | standard |
| 7.29551 | 0.186458 | standard |
| 7.40426 | 0.225624 | standard |
| 7.41532 | 0.464178 | standard |
| 7.42636 | 0.25019 | standard |
| 7.48865 | 0.282878 | standard |
| 7.48936 | 0.284212 | standard |
| 7.49935 | 0.221754 | standard |
| 7.60367 | 0.513475 | standard |
| 1.5673 | 0.0795289 | standard |
| 1.57497 | 0.247163 | standard |
| 1.58304 | 0.381262 | standard |
| 1.59111 | 0.290857 | standard |
| 1.59896 | 0.106063 | standard |
| 1.72531 | 0.200722 | standard |
| 1.73303 | 0.566577 | standard |
| 1.74098 | 0.770822 | standard |
| 1.74893 | 0.522961 | standard |
| 1.75659 | 0.173924 | standard |
| 3.14599 | 0.562291 | standard |
| 3.15374 | 1.00004 | standard |
| 3.16149 | 0.561822 | standard |
| 7.27979 | 0.159231 | standard |
| 7.28226 | 0.256749 | standard |
| 7.28481 | 0.170292 | standard |
| 7.29005 | 0.196148 | standard |
| 7.29251 | 0.301123 | standard |
| 7.29491 | 0.187268 | standard |
| 7.40505 | 0.226015 | standard |
| 7.41536 | 0.464045 | standard |
| 7.42562 | 0.24863 | standard |
| 7.48975 | 0.284985 | standard |
| 7.49925 | 0.22617 | standard |
| 7.60392 | 0.504179 | standard |
| 1.56828 | 0.0802789 | standard |
| 1.57552 | 0.24964 | standard |
| 1.58308 | 0.380364 | standard |
| 1.59066 | 0.28801 | standard |
| 1.59803 | 0.105239 | standard |
| 1.72627 | 0.199514 | standard |
| 1.73351 | 0.562968 | standard |
| 1.74097 | 0.771373 | standard |
| 1.74842 | 0.525118 | standard |
| 1.75561 | 0.174417 | standard |
| 3.14647 | 0.561935 | standard |
| 3.15374 | 1.00003 | standard |
| 3.161 | 0.561597 | standard |
| 7.28026 | 0.158778 | standard |
| 7.28261 | 0.257929 | standard |
| 7.28503 | 0.169969 | standard |
| 7.28995 | 0.196047 | standard |
| 7.29221 | 0.298823 | standard |
| 7.29457 | 0.183314 | standard |
| 7.40575 | 0.226399 | standard |
| 7.41536 | 0.463429 | standard |
| 7.42498 | 0.247827 | standard |
| 7.48987 | 0.280238 | standard |
| 7.49896 | 0.229244 | standard |
| 7.60359 | 0.512202 | standard |
| 1.56994 | 0.0825928 | standard |
| 1.5764 | 0.253461 | standard |
| 1.58316 | 0.383047 | standard |
| 1.5899 | 0.286481 | standard |
| 1.59644 | 0.103698 | standard |
| 1.72787 | 0.197445 | standard |
| 1.73431 | 0.562724 | standard |
| 1.74094 | 0.77305 | standard |
| 1.74757 | 0.529877 | standard |
| 1.75396 | 0.176513 | standard |
| 3.14726 | 0.562168 | standard |
| 3.15373 | 1.00001 | standard |
| 3.1602 | 0.561889 | standard |
| 7.28112 | 0.160872 | standard |
| 7.28321 | 0.262141 | standard |
| 7.28521 | 0.175268 | standard |
| 7.28959 | 0.191774 | standard |
| 7.29172 | 0.295627 | standard |
| 7.29381 | 0.182131 | standard |
| 7.40684 | 0.227738 | standard |
| 7.41536 | 0.463904 | standard |
| 7.42399 | 0.246651 | standard |
| 7.49029 | 0.282913 | standard |
| 7.49813 | 0.225729 | standard |
| 7.49889 | 0.223716 | standard |
| 7.60356 | 0.500899 | standard |
| 7.60378 | 0.5009 | standard |
| 1.57071 | 0.084409 | standard |
| 1.57679 | 0.257804 | standard |
| 1.58319 | 0.383134 | standard |
| 1.58958 | 0.284733 | standard |
| 1.59581 | 0.102892 | standard |
| 1.72853 | 0.196192 | standard |
| 1.73464 | 0.559934 | standard |
| 1.74093 | 0.772593 | standard |
| 1.7472 | 0.534109 | standard |
| 1.75327 | 0.177636 | standard |
| 3.14762 | 0.562664 | standard |
| 3.15373 | 1.00001 | standard |
| 3.15986 | 0.561421 | standard |
| 7.28155 | 0.164423 | standard |
| 7.2834 | 0.262323 | standard |
| 7.28546 | 0.171597 | standard |
| 7.28961 | 0.194489 | standard |
| 7.29152 | 0.295811 | standard |
| 7.29353 | 0.180894 | standard |
| 7.40723 | 0.228214 | standard |
| 7.41536 | 0.464154 | standard |
| 7.42349 | 0.24631 | standard |
| 7.49059 | 0.278988 | standard |
| 7.49804 | 0.228091 | standard |
| 7.49863 | 0.228178 | standard |
| 7.60345 | 0.508592 | standard |
| 1.5713 | 0.084715 | standard |
| 1.57713 | 0.260536 | standard |
| 1.58321 | 0.382412 | standard |
| 1.5893 | 0.282459 | standard |
| 1.59522 | 0.101642 | standard |
| 1.72916 | 0.196085 | standard |
| 1.73494 | 0.55821 | standard |
| 1.74091 | 0.772716 | standard |
| 1.74688 | 0.536973 | standard |
| 1.75262 | 0.179724 | standard |
| 3.14792 | 0.562548 | standard |
| 3.15373 | 1.00001 | standard |
| 3.15953 | 0.56221 | standard |
| 7.28182 | 0.164503 | standard |
| 7.28359 | 0.262772 | standard |
| 7.28557 | 0.171616 | standard |
| 7.2895 | 0.193619 | standard |
| 7.29132 | 0.29456 | standard |
| 7.29324 | 0.179747 | standard |
| 7.40763 | 0.228573 | standard |
| 7.41536 | 0.464084 | standard |
| 7.42309 | 0.245767 | standard |
| 7.49056 | 0.280144 | standard |
| 7.49783 | 0.23322 | standard |
| 7.60367 | 0.516873 | standard |
| 1.57415 | 0.08687 | standard |
| 1.57864 | 0.262573 | standard |
| 1.58331 | 0.38377 | standard |
| 1.58798 | 0.274717 | standard |
| 1.59251 | 0.0970614 | standard |
| 1.73181 | 0.191588 | standard |
| 1.73628 | 0.549058 | standard |
| 1.74086 | 0.771056 | standard |
| 1.74547 | 0.538803 | standard |
| 1.74988 | 0.181163 | standard |
| 3.14926 | 0.562524 | standard |
| 3.15373 | 1.00001 | standard |
| 3.15818 | 0.562762 | standard |
| 7.28312 | 0.162182 | standard |
| 7.28459 | 0.265679 | standard |
| 7.28596 | 0.177869 | standard |
| 7.28903 | 0.186933 | standard |
| 7.29054 | 0.289737 | standard |
| 7.29184 | 0.183176 | standard |
| 7.40951 | 0.229268 | standard |
| 7.41546 | 0.461893 | standard |
| 7.42136 | 0.241566 | standard |
| 7.49123 | 0.278362 | standard |
| 7.49709 | 0.241546 | standard |
| 7.60377 | 0.512613 | standard |