4-Pyrid-3-ylbenzoic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02840 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H9NO2/c14-12(15)10-5-3-9(4-6-10)11-2-1-7-13-8-11/h1-8H,(H,14,15) | |
| Note 1 | 18,19?20,21 | |
| Note 2 | 17?22 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-Pyrid-3-ylbenzoic 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 | |
|---|---|---|---|---|---|---|---|---|
| 16 | 7.569 | 8.636 | 0 | 0 | 0 | 0 | 5.072 | 1.184 |
| 17 | 0 | 8.182 | 0 | 0 | 0 | 0 | 1.594 | 1.643 |
| 18 | 0 | 0 | 7.778 | 1.5 | 8.557 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 7.778 | 0 | 8.557 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 7.984 | 1.5 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 7.984 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 8.539 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.855 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.55817 | 0.219808 | standard |
| 7.56672 | 0.241547 | standard |
| 7.57149 | 0.243684 | standard |
| 7.58003 | 0.222304 | standard |
| 7.77071 | 0.873581 | standard |
| 7.78477 | 0.999484 | standard |
| 7.97761 | 1.00052 | standard |
| 7.99177 | 0.874376 | standard |
| 8.17488 | 0.362093 | standard |
| 8.18931 | 0.358272 | standard |
| 8.53349 | 0.375205 | standard |
| 8.53566 | 0.387385 | standard |
| 8.54183 | 0.387386 | standard |
| 8.544 | 0.375205 | standard |
| 8.85505 | 0.702694 | standard |
| 7.38575 | 0.0809951 | standard |
| 7.51157 | 0.116496 | standard |
| 7.61365 | 0.269403 | standard |
| 7.72616 | 0.249478 | standard |
| 7.84367 | 1.0 | standard |
| 7.91869 | 0.998843 | standard |
| 8.09407 | 0.336675 | standard |
| 8.13217 | 0.328638 | standard |
| 8.307 | 0.147031 | standard |
| 8.46333 | 0.244183 | standard |
| 8.50125 | 0.219112 | standard |
| 8.58474 | 0.198202 | standard |
| 8.62256 | 0.174005 | standard |
| 8.85489 | 0.380774 | standard |
| 7.45052 | 0.11192 | standard |
| 7.53543 | 0.145365 | standard |
| 7.59424 | 0.189947 | standard |
| 7.68164 | 0.456078 | standard |
| 7.82836 | 0.999628 | standard |
| 7.93413 | 1.0 | standard |
| 8.08354 | 0.401437 | standard |
| 8.11581 | 0.351161 | standard |
| 8.26172 | 0.192351 | standard |
| 8.48777 | 0.27669 | standard |
| 8.51104 | 0.263816 | standard |
| 8.57017 | 0.246047 | standard |
| 8.5933 | 0.22301 | standard |
| 8.85497 | 0.464294 | standard |
| 7.48173 | 0.131453 | standard |
| 7.54568 | 0.163476 | standard |
| 7.58251 | 0.196835 | standard |
| 7.65232 | 0.22337 | standard |
| 7.71106 | 0.391142 | standard |
| 7.81892 | 0.999798 | standard |
| 7.94346 | 1.00001 | standard |
| 8.05134 | 0.390846 | standard |
| 8.1324 | 0.317697 | standard |
| 8.24037 | 0.222217 | standard |
| 8.50021 | 0.295987 | standard |
| 8.51716 | 0.288606 | standard |
| 8.56241 | 0.273372 | standard |
| 8.57927 | 0.251648 | standard |
| 8.85499 | 0.511659 | standard |
| 7.49188 | 0.139086 | standard |
| 7.54892 | 0.170381 | standard |
| 7.58127 | 0.200351 | standard |
| 7.63818 | 0.214945 | standard |
| 7.64235 | 0.214646 | standard |
| 7.71988 | 0.426823 | standard |
| 7.81539 | 0.999348 | standard |
| 7.94702 | 1.0 | standard |
| 8.04257 | 0.427442 | standard |
| 8.13751 | 0.320362 | standard |
| 8.23338 | 0.233754 | standard |
| 8.50437 | 0.303479 | standard |
| 8.51929 | 0.297818 | standard |
| 8.55979 | 0.283649 | standard |
| 8.57462 | 0.262502 | standard |
| 8.85515 | 0.530214 | standard |
| 7.50012 | 0.145415 | standard |
| 7.55138 | 0.17634 | standard |
| 7.58033 | 0.203272 | standard |
| 7.63134 | 0.212382 | standard |
| 7.72664 | 0.461962 | standard |
| 7.81239 | 0.999821 | standard |
| 7.94999 | 1.0 | standard |
| 8.03581 | 0.462978 | standard |
| 8.14169 | 0.322068 | standard |
| 8.22799 | 0.244593 | standard |
| 8.50777 | 0.310465 | standard |
| 8.52108 | 0.306182 | standard |
| 8.55774 | 0.293042 | standard |
| 8.5709 | 0.272511 | standard |
| 8.85509 | 0.546348 | standard |
| 7.53545 | 0.184657 | standard |
| 7.5611 | 0.208396 | standard |
| 7.57555 | 0.228024 | standard |
| 7.6011 | 0.213841 | standard |
| 7.7545 | 0.67508 | standard |
| 7.79713 | 0.99953 | standard |
| 7.96532 | 1.00002 | standard |
| 8.00788 | 0.675268 | standard |
| 8.16116 | 0.343991 | standard |
| 8.20426 | 0.301167 | standard |
| 8.52315 | 0.338896 | standard |
| 8.52969 | 0.347846 | standard |
| 8.54818 | 0.345536 | standard |
| 8.55471 | 0.333082 | standard |
| 8.85512 | 0.633604 | standard |
| 7.54677 | 0.201845 | standard |
| 7.5641 | 0.221324 | standard |
| 7.57361 | 0.237365 | standard |
| 7.59066 | 0.218607 | standard |
| 7.76284 | 0.769108 | standard |
| 7.79117 | 0.999961 | standard |
| 7.97121 | 1.0 | standard |
| 7.99954 | 0.769171 | standard |
| 8.16795 | 0.354865 | standard |
| 8.19674 | 0.324327 | standard |
| 8.52832 | 0.354333 | standard |
| 8.53268 | 0.365858 | standard |
| 8.54501 | 0.365861 | standard |
| 8.54937 | 0.354333 | standard |
| 8.85503 | 0.665786 | standard |
| 7.55256 | 0.207467 | standard |
| 7.56546 | 0.229345 | standard |
| 7.5726 | 0.241792 | standard |
| 7.58534 | 0.222061 | standard |
| 7.76684 | 0.82018 | standard |
| 7.78802 | 1.00003 | standard |
| 7.97436 | 0.99999 | standard |
| 7.99561 | 0.818439 | standard |
| 8.17142 | 0.361512 | standard |
| 8.19303 | 0.336749 | standard |
| 8.53084 | 0.362449 | standard |
| 8.53418 | 0.374547 | standard |
| 8.54343 | 0.377478 | standard |
| 8.54662 | 0.365877 | standard |
| 8.85505 | 0.681893 | standard |
| 7.55588 | 0.216692 | standard |
| 7.56626 | 0.235276 | standard |
| 7.57203 | 0.244586 | standard |
| 7.58222 | 0.223468 | standard |
| 7.76913 | 0.852583 | standard |
| 7.78615 | 1.00022 | standard |
| 7.97633 | 0.999375 | standard |
| 7.99325 | 0.85279 | standard |
| 8.1735 | 0.36131 | standard |
| 8.19074 | 0.350454 | standard |
| 8.53247 | 0.372727 | standard |
| 8.53502 | 0.384408 | standard |
| 8.54247 | 0.384408 | standard |
| 8.54503 | 0.372727 | standard |
| 8.85507 | 0.695084 | standard |
| 7.55817 | 0.21981 | standard |
| 7.56672 | 0.241548 | standard |
| 7.57149 | 0.243686 | standard |
| 7.58003 | 0.222305 | standard |
| 7.77071 | 0.873579 | standard |
| 7.78477 | 0.999484 | standard |
| 7.97761 | 1.00052 | standard |
| 7.99177 | 0.874375 | standard |
| 8.17488 | 0.362094 | standard |
| 8.18931 | 0.358272 | standard |
| 8.53349 | 0.375207 | standard |
| 8.53566 | 0.387387 | standard |
| 8.54183 | 0.387387 | standard |
| 8.544 | 0.375206 | standard |
| 8.85505 | 0.702696 | standard |
| 7.55972 | 0.222152 | standard |
| 7.56707 | 0.244332 | standard |
| 7.57113 | 0.245515 | standard |
| 7.57841 | 0.219091 | standard |
| 7.77176 | 0.891075 | standard |
| 7.78389 | 0.998308 | standard |
| 7.97856 | 1.00018 | standard |
| 7.99069 | 0.889348 | standard |
| 8.17593 | 0.364447 | standard |
| 8.18826 | 0.358983 | standard |
| 8.53424 | 0.378607 | standard |
| 8.53608 | 0.390637 | standard |
| 8.54141 | 0.390647 | standard |
| 8.54325 | 0.37861 | standard |
| 8.85505 | 0.721286 | standard |
| 7.56035 | 0.224028 | standard |
| 7.56719 | 0.245882 | standard |
| 7.57101 | 0.245763 | standard |
| 7.57804 | 0.229712 | standard |
| 7.77218 | 0.897259 | standard |
| 7.7835 | 1.0009 | standard |
| 7.97888 | 1.00085 | standard |
| 7.99019 | 0.902554 | standard |
| 8.17632 | 0.363215 | standard |
| 8.18782 | 0.363203 | standard |
| 8.53451 | 0.377828 | standard |
| 8.53631 | 0.390665 | standard |
| 8.54118 | 0.390665 | standard |
| 8.54298 | 0.377829 | standard |
| 8.85505 | 0.718467 | standard |
| 7.56097 | 0.223736 | standard |
| 7.56724 | 0.251816 | standard |
| 7.57089 | 0.245842 | standard |
| 7.57733 | 0.223569 | standard |
| 7.77258 | 0.905021 | standard |
| 7.78313 | 0.996849 | standard |
| 7.97928 | 1.00116 | standard |
| 7.9899 | 0.899137 | standard |
| 8.17667 | 0.362767 | standard |
| 8.18747 | 0.362757 | standard |
| 8.53481 | 0.381388 | standard |
| 8.5364 | 0.393171 | standard |
| 8.54109 | 0.393171 | standard |
| 8.54268 | 0.381387 | standard |
| 8.85505 | 0.711214 | standard |
| 7.56178 | 0.227671 | standard |
| 7.56751 | 0.24943 | standard |
| 7.57078 | 0.249432 | standard |
| 7.57652 | 0.227681 | standard |
| 7.77317 | 0.913239 | standard |
| 7.78261 | 1.00093 | standard |
| 7.97977 | 1.00094 | standard |
| 7.98921 | 0.913246 | standard |
| 8.17727 | 0.364183 | standard |
| 8.18689 | 0.3673 | standard |
| 8.53528 | 0.383478 | standard |
| 8.53672 | 0.396441 | standard |
| 8.54077 | 0.396441 | standard |
| 8.54221 | 0.383478 | standard |
| 8.85498 | 0.721294 | standard |
| 7.56217 | 0.23089 | standard |
| 7.56768 | 0.24591 | standard |
| 7.57062 | 0.245836 | standard |
| 7.57605 | 0.223384 | standard |
| 7.77346 | 0.919455 | standard |
| 7.78231 | 1.0011 | standard |
| 7.98007 | 1.00087 | standard |
| 7.98902 | 0.914277 | standard |
| 8.17751 | 0.36887 | standard |
| 8.18663 | 0.368864 | standard |
| 8.53547 | 0.384748 | standard |
| 8.53683 | 0.397706 | standard |
| 8.54066 | 0.397706 | standard |
| 8.54202 | 0.384748 | standard |
| 8.85498 | 0.722587 | standard |
| 7.56263 | 0.22596 | standard |
| 7.56777 | 0.248053 | standard |
| 7.57063 | 0.248054 | standard |
| 7.57576 | 0.225967 | standard |
| 7.77366 | 0.923431 | standard |
| 7.78211 | 1.00121 | standard |
| 7.98026 | 0.993445 | standard |
| 7.98872 | 0.923534 | standard |
| 8.17776 | 0.365624 | standard |
| 8.18638 | 0.365619 | standard |
| 8.53556 | 0.384811 | standard |
| 8.53683 | 0.396265 | standard |
| 8.54066 | 0.396265 | standard |
| 8.54193 | 0.384811 | standard |
| 8.85505 | 0.734625 | standard |
| 7.56407 | 0.229615 | standard |
| 7.56817 | 0.2439 | standard |
| 7.5703 | 0.252467 | standard |
| 7.57415 | 0.220307 | standard |
| 7.57463 | 0.216542 | standard |
| 7.77464 | 0.933269 | standard |
| 7.78123 | 0.993275 | standard |
| 7.98125 | 1.00135 | standard |
| 7.98774 | 0.93121 | standard |
| 8.17869 | 0.370615 | standard |
| 8.18533 | 0.37079 | standard |
| 8.53632 | 0.391619 | standard |
| 8.53725 | 0.403325 | standard |
| 8.54012 | 0.393187 | standard |
| 8.5412 | 0.380097 | standard |
| 8.85505 | 0.72039 | standard |