3-Pyrid-4-ylbenzoic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.00864 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H9NO2/c14-12(15)11-3-1-2-10(8-11)9-4-6-13-7-5-9/h1-8H,(H,14,15) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-Pyrid-4-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 | 7.622 | 8.255 | 8.255 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 7.927 | 0 | 0 | 0 | 0 | 0 | 1.868 |
| 18 | 0 | 0 | 7.962 | 0 | 0 | 0 | 0 | 2.03 |
| 19 | 0 | 0 | 0 | 7.793 | 1.5 | 5.72 | 0.5 | 0 |
| 20 | 0 | 0 | 0 | 0 | 7.793 | 0.5 | 5.72 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 8.604 | 1.5 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 8.604 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.244 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.60839 | 0.283488 | standard |
| 7.62216 | 0.601801 | standard |
| 7.63585 | 0.333899 | standard |
| 7.78825 | 1.00037 | standard |
| 7.79789 | 0.995596 | standard |
| 7.91887 | 0.401706 | standard |
| 7.92149 | 0.405702 | standard |
| 7.93252 | 0.372157 | standard |
| 7.93528 | 0.369199 | standard |
| 7.95393 | 0.392186 | standard |
| 7.95695 | 0.395222 | standard |
| 7.96759 | 0.363188 | standard |
| 7.97067 | 0.357715 | standard |
| 8.24362 | 0.72609 | standard |
| 8.59908 | 0.995979 | standard |
| 8.60881 | 0.987664 | standard |
| 7.37246 | 0.0487301 | standard |
| 7.50319 | 0.0623771 | standard |
| 7.6359 | 0.192456 | standard |
| 7.74739 | 0.570424 | standard |
| 7.86314 | 1.0 | standard |
| 8.04267 | 0.170423 | standard |
| 8.14026 | 0.15115 | standard |
| 8.20702 | 0.276943 | standard |
| 8.246 | 0.323575 | standard |
| 8.53671 | 0.515879 | standard |
| 8.682 | 0.371728 | standard |
| 7.46248 | 0.101224 | standard |
| 7.59535 | 0.233934 | standard |
| 7.63767 | 0.179323 | standard |
| 7.73577 | 0.914521 | standard |
| 7.84235 | 1.0 | standard |
| 7.88808 | 0.811855 | standard |
| 7.97849 | 0.245405 | standard |
| 8.01394 | 0.279665 | standard |
| 8.06131 | 0.220826 | standard |
| 8.21865 | 0.384332 | standard |
| 8.24546 | 0.511432 | standard |
| 8.55796 | 0.774672 | standard |
| 8.65476 | 0.626793 | standard |
| 7.50578 | 0.149219 | standard |
| 7.60643 | 0.393867 | standard |
| 7.64165 | 0.143593 | standard |
| 7.70754 | 0.541925 | standard |
| 7.7552 | 0.848658 | standard |
| 7.82824 | 1.0 | standard |
| 7.87559 | 0.600127 | standard |
| 7.89904 | 0.737402 | standard |
| 7.92948 | 0.535887 | standard |
| 7.97023 | 0.317826 | standard |
| 7.99491 | 0.364365 | standard |
| 8.03228 | 0.292372 | standard |
| 8.22473 | 0.457512 | standard |
| 8.24453 | 0.634122 | standard |
| 8.56899 | 0.936322 | standard |
| 8.6416 | 0.801172 | standard |
| 7.51983 | 0.163725 | standard |
| 7.60968 | 0.44051 | standard |
| 7.64309 | 0.122736 | standard |
| 7.69968 | 0.499007 | standard |
| 7.75966 | 0.864725 | standard |
| 7.82436 | 1.00001 | standard |
| 7.8805 | 0.552761 | standard |
| 7.90004 | 0.662475 | standard |
| 7.93283 | 0.529045 | standard |
| 7.96598 | 0.338694 | standard |
| 7.98716 | 0.374219 | standard |
| 8.00045 | 0.338404 | standard |
| 8.02359 | 0.306035 | standard |
| 8.22685 | 0.466144 | standard |
| 8.24433 | 0.654579 | standard |
| 8.57273 | 0.95834 | standard |
| 8.63725 | 0.835106 | standard |
| 7.53092 | 0.175246 | standard |
| 7.61203 | 0.473266 | standard |
| 7.69325 | 0.472368 | standard |
| 7.76317 | 0.876372 | standard |
| 7.82129 | 1.00001 | standard |
| 7.88432 | 0.522624 | standard |
| 7.90089 | 0.606449 | standard |
| 7.915 | 0.571462 | standard |
| 7.93546 | 0.524289 | standard |
| 7.96204 | 0.357813 | standard |
| 7.9807 | 0.37754 | standard |
| 7.99769 | 0.336725 | standard |
| 8.0169 | 0.314085 | standard |
| 8.2286 | 0.470434 | standard |
| 8.24416 | 0.66695 | standard |
| 8.57578 | 0.971377 | standard |
| 8.63385 | 0.855776 | standard |
| 7.5787 | 0.233497 | standard |
| 7.61981 | 0.569447 | standard |
| 7.66088 | 0.381779 | standard |
| 7.7783 | 0.934475 | standard |
| 7.80739 | 1.00005 | standard |
| 7.90372 | 0.437574 | standard |
| 7.91169 | 0.452258 | standard |
| 7.94673 | 0.715401 | standard |
| 7.97931 | 0.336597 | standard |
| 7.98842 | 0.340524 | standard |
| 8.24371 | 0.70489 | standard |
| 8.58961 | 0.992669 | standard |
| 8.61868 | 0.930704 | standard |
| 7.59382 | 0.260398 | standard |
| 7.62127 | 0.59457 | standard |
| 7.64873 | 0.360751 | standard |
| 7.78329 | 0.983626 | standard |
| 7.80266 | 1.00003 | standard |
| 7.91112 | 0.422456 | standard |
| 7.91638 | 0.428148 | standard |
| 7.94498 | 0.700985 | standard |
| 7.95162 | 0.475004 | standard |
| 7.97335 | 0.354581 | standard |
| 7.97941 | 0.350243 | standard |
| 8.24366 | 0.721537 | standard |
| 8.59431 | 0.995853 | standard |
| 8.61372 | 0.979201 | standard |
| 7.60115 | 0.27455 | standard |
| 7.62177 | 0.605032 | standard |
| 7.64239 | 0.350681 | standard |
| 7.78576 | 1.00012 | standard |
| 7.80028 | 0.999077 | standard |
| 7.91491 | 0.414691 | standard |
| 7.91892 | 0.418637 | standard |
| 7.93554 | 0.384057 | standard |
| 7.9396 | 0.394505 | standard |
| 7.94978 | 0.42719 | standard |
| 7.95442 | 0.416551 | standard |
| 7.97045 | 0.362954 | standard |
| 7.97499 | 0.357672 | standard |
| 8.24364 | 0.729929 | standard |
| 8.5967 | 0.998018 | standard |
| 8.61121 | 0.999164 | standard |
| 7.60551 | 0.280209 | standard |
| 7.62204 | 0.603675 | standard |
| 7.63852 | 0.3409 | standard |
| 7.78723 | 1.00004 | standard |
| 7.7988 | 0.999153 | standard |
| 7.91721 | 0.405039 | standard |
| 7.92047 | 0.409317 | standard |
| 7.93372 | 0.377193 | standard |
| 7.93692 | 0.376437 | standard |
| 7.95227 | 0.401837 | standard |
| 7.95592 | 0.40278 | standard |
| 7.96872 | 0.364128 | standard |
| 7.97237 | 0.358709 | standard |
| 8.24362 | 0.728052 | standard |
| 8.59817 | 0.999451 | standard |
| 8.60975 | 0.999447 | standard |
| 7.60839 | 0.283487 | standard |
| 7.62216 | 0.601799 | standard |
| 7.63585 | 0.333898 | standard |
| 7.78825 | 1.00037 | standard |
| 7.79789 | 0.995596 | standard |
| 7.91887 | 0.401707 | standard |
| 7.92149 | 0.405703 | standard |
| 7.93252 | 0.372158 | standard |
| 7.93528 | 0.369199 | standard |
| 7.95393 | 0.392187 | standard |
| 7.95695 | 0.395223 | standard |
| 7.96759 | 0.363188 | standard |
| 7.97067 | 0.357715 | standard |
| 8.24362 | 0.726091 | standard |
| 8.59908 | 0.995979 | standard |
| 8.60881 | 0.987665 | standard |
| 7.61047 | 0.288091 | standard |
| 7.62226 | 0.604861 | standard |
| 7.63396 | 0.331524 | standard |
| 7.78889 | 0.999508 | standard |
| 7.79724 | 0.999528 | standard |
| 7.91992 | 0.398219 | standard |
| 7.92223 | 0.402246 | standard |
| 7.9317 | 0.375982 | standard |
| 7.93401 | 0.372471 | standard |
| 7.95509 | 0.389949 | standard |
| 7.95767 | 0.393653 | standard |
| 7.96688 | 0.367954 | standard |
| 7.96945 | 0.363004 | standard |
| 8.24357 | 0.729872 | standard |
| 8.5998 | 0.99127 | standard |
| 8.60808 | 1.00001 | standard |
| 7.61126 | 0.290299 | standard |
| 7.62226 | 0.606723 | standard |
| 7.63327 | 0.330805 | standard |
| 7.78918 | 0.994662 | standard |
| 7.79695 | 0.994678 | standard |
| 7.9204 | 0.399285 | standard |
| 7.92253 | 0.403259 | standard |
| 7.9314 | 0.378386 | standard |
| 7.93352 | 0.374754 | standard |
| 7.95553 | 0.387407 | standard |
| 7.95798 | 0.391864 | standard |
| 7.96646 | 0.36625 | standard |
| 7.96898 | 0.361041 | standard |
| 8.24357 | 0.732753 | standard |
| 8.60002 | 0.995507 | standard |
| 8.60779 | 1.00002 | standard |
| 7.61195 | 0.290401 | standard |
| 7.62226 | 0.604564 | standard |
| 7.63257 | 0.32823 | standard |
| 7.78945 | 1.00069 | standard |
| 7.79668 | 1.00071 | standard |
| 7.92078 | 0.393638 | standard |
| 7.92285 | 0.397818 | standard |
| 7.93108 | 0.374625 | standard |
| 7.93315 | 0.37068 | standard |
| 7.95597 | 0.388662 | standard |
| 7.95817 | 0.392575 | standard |
| 7.96627 | 0.370327 | standard |
| 7.96848 | 0.365586 | standard |
| 8.24356 | 0.728624 | standard |
| 8.60029 | 1.00045 | standard |
| 8.60753 | 1.00045 | standard |
| 7.61314 | 0.30077 | standard |
| 7.62226 | 0.610175 | standard |
| 7.63148 | 0.322493 | standard |
| 7.78983 | 0.998984 | standard |
| 7.79629 | 1.00074 | standard |
| 7.92146 | 0.39728 | standard |
| 7.92326 | 0.401406 | standard |
| 7.93063 | 0.38273 | standard |
| 7.93236 | 0.379412 | standard |
| 7.95665 | 0.381284 | standard |
| 7.95864 | 0.385053 | standard |
| 7.96575 | 0.377787 | standard |
| 7.96781 | 0.37283 | standard |
| 8.24357 | 0.731666 | standard |
| 8.60068 | 1.00054 | standard |
| 8.60714 | 0.998794 | standard |
| 7.61364 | 0.304709 | standard |
| 7.62236 | 0.599992 | standard |
| 7.63099 | 0.318373 | standard |
| 7.79 | 1.00005 | standard |
| 7.79613 | 1.00006 | standard |
| 7.92175 | 0.388178 | standard |
| 7.92346 | 0.392266 | standard |
| 7.93048 | 0.387512 | standard |
| 7.93206 | 0.383781 | standard |
| 7.95694 | 0.379356 | standard |
| 7.95879 | 0.383634 | standard |
| 7.96555 | 0.373527 | standard |
| 7.96752 | 0.368592 | standard |
| 8.24356 | 0.728649 | standard |
| 8.60085 | 0.999883 | standard |
| 8.60697 | 0.999883 | standard |
| 7.61414 | 0.305291 | standard |
| 7.62236 | 0.605665 | standard |
| 7.63059 | 0.312937 | standard |
| 7.7902 | 1.00004 | standard |
| 7.79593 | 1.00005 | standard |
| 7.92206 | 0.391931 | standard |
| 7.92355 | 0.39578 | standard |
| 7.93026 | 0.384413 | standard |
| 7.93189 | 0.380518 | standard |
| 7.95712 | 0.373265 | standard |
| 7.95901 | 0.37782 | standard |
| 7.96546 | 0.378423 | standard |
| 7.96721 | 0.373838 | standard |
| 8.24356 | 0.72831 | standard |
| 8.60104 | 0.999563 | standard |
| 8.60681 | 0.986549 | standard |
| 7.61602 | 0.307954 | standard |
| 7.62236 | 0.606767 | standard |
| 7.62871 | 0.311062 | standard |
| 7.79085 | 1.00076 | standard |
| 7.79528 | 1.00076 | standard |
| 7.9231 | 0.381275 | standard |
| 7.9244 | 0.385581 | standard |
| 7.92943 | 0.382036 | standard |
| 7.93073 | 0.377786 | standard |
| 7.95829 | 0.372075 | standard |
| 7.95972 | 0.376802 | standard |
| 7.96463 | 0.376611 | standard |
| 7.96606 | 0.371768 | standard |
| 8.24362 | 0.732621 | standard |
| 8.6017 | 1.00067 | standard |
| 8.60612 | 1.00067 | standard |