Trans-3-hydroxycinnamic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.01744 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+ | |
| Note 1 | 16?17 | |
| Note 2 | 14?15 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| trans-3-Hydroxycinnamate | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 13 | 14 | 15 | 18 | 16 | 17 | |
|---|---|---|---|---|---|---|
| 13 | 7.305 | 7.729 | 0 | 8.895 | 0 | 0 |
| 14 | 0 | 7.143 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 7.058 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 6.899 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 7.304 | 15.351 |
| 17 | 0 | 0 | 0 | 0 | 0 | 6.468 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| -0.537548 | 1.125e-06 | standard |
| 6.4482 | 0.482334 | standard |
| 6.48657 | 0.527304 | standard |
| 6.88748 | 0.49367 | standard |
| 6.90953 | 0.546084 | standard |
| 7.05829 | 1.0 | standard |
| 7.13319 | 0.473489 | standard |
| 7.15243 | 0.584882 | standard |
| 7.28503 | 0.848027 | standard |
| 7.30599 | 0.523021 | standard |
| 7.3239 | 0.665282 | standard |
| -0.993309 | 5.0125e-05 | standard |
| 6.23435 | 0.144807 | standard |
| 6.61825 | 0.358455 | standard |
| 6.76267 | 0.16133 | standard |
| 7.05794 | 0.749586 | standard |
| 7.16923 | 1.0 | standard |
| 7.37772 | 0.185407 | standard |
| 7.5387 | 0.185933 | standard |
| -0.999756 | 2.7125e-05 | standard |
| 6.32085 | 0.203294 | standard |
| 6.57668 | 0.368422 | standard |
| 6.81907 | 0.203722 | standard |
| 6.95554 | 0.398774 | standard |
| 7.05972 | 0.746202 | standard |
| 7.19425 | 1.0 | standard |
| 7.34243 | 0.249132 | standard |
| 7.45227 | 0.261953 | standard |
| -0.978927 | 2.1125e-05 | standard |
| 6.36108 | 0.312406 | standard |
| 6.55293 | 0.487821 | standard |
| 6.83963 | 0.315979 | standard |
| 6.94347 | 0.519986 | standard |
| 7.0597 | 0.931116 | standard |
| 7.18019 | 0.811086 | standard |
| 7.22058 | 1.0 | standard |
| 7.32757 | 0.374231 | standard |
| 7.412 | 0.406452 | standard |
| -0.976745 | 1.8125e-05 | standard |
| 6.37396 | 0.347766 | standard |
| 6.5445 | 0.516928 | standard |
| 6.84641 | 0.353191 | standard |
| 6.93962 | 0.55004 | standard |
| 7.05906 | 0.961277 | standard |
| 7.17543 | 0.771359 | standard |
| 7.22897 | 1.0 | standard |
| 7.32324 | 0.412796 | standard |
| 7.39908 | 0.454895 | standard |
| -0.956809 | 1.5125e-05 | standard |
| 6.38417 | 0.3743 | standard |
| 6.53765 | 0.534379 | standard |
| 6.85178 | 0.380806 | standard |
| 6.93635 | 0.567632 | standard |
| 7.05872 | 0.980557 | standard |
| 7.17269 | 0.750164 | standard |
| 7.23552 | 1.0 | standard |
| 7.32002 | 0.440435 | standard |
| 7.38891 | 0.492257 | standard |
| -0.86764 | 4.125e-06 | standard |
| 6.42768 | 0.454437 | standard |
| 6.50442 | 0.54251 | standard |
| 6.87573 | 0.461978 | standard |
| 6.91942 | 0.57052 | standard |
| 7.0583 | 1.0 | standard |
| 7.12195 | 0.431427 | standard |
| 7.16023 | 0.646101 | standard |
| 7.2672 | 0.91377 | standard |
| 7.30897 | 0.509497 | standard |
| 7.34483 | 0.618968 | standard |
| -0.83719 | 2.125e-06 | standard |
| 6.44146 | 0.473408 | standard |
| 6.49262 | 0.533063 | standard |
| 6.88358 | 0.484909 | standard |
| 6.91294 | 0.554654 | standard |
| 7.05829 | 1.0 | standard |
| 7.12955 | 0.458814 | standard |
| 7.15514 | 0.605387 | standard |
| 7.27892 | 0.870539 | standard |
| 7.30677 | 0.521344 | standard |
| 7.3308 | 0.650477 | standard |
| -0.53725 | 1.125e-06 | standard |
| 6.4482 | 0.48233 | standard |
| 6.48657 | 0.527314 | standard |
| 6.88748 | 0.493674 | standard |
| 6.90953 | 0.546105 | standard |
| 7.05829 | 1.0 | standard |
| 7.13319 | 0.473491 | standard |
| 7.15243 | 0.584917 | standard |
| 7.285 | 0.848242 | standard |
| 7.30599 | 0.522883 | standard |
| 7.3239 | 0.662313 | standard |
| -0.786307 | 1.125e-06 | standard |
| 6.45227 | 0.487527 | standard |
| 6.48291 | 0.523601 | standard |
| 6.88975 | 0.498738 | standard |
| 6.90745 | 0.540729 | standard |
| 7.05829 | 1.0 | standard |
| 7.13531 | 0.483282 | standard |
| 7.15065 | 0.572867 | standard |
| 7.28873 | 0.833509 | standard |
| 7.30564 | 0.526089 | standard |
| 7.31982 | 0.667418 | standard |
| 6.45485 | 0.490872 | standard |
| 6.48043 | 0.520975 | standard |
| 6.89129 | 0.502361 | standard |
| 6.90602 | 0.537373 | standard |
| 7.05829 | 1.0 | standard |
| 7.13669 | 0.489773 | standard |
| 7.14951 | 0.564792 | standard |
| 7.29124 | 0.822541 | standard |
| 7.30541 | 0.528585 | standard |
| 7.31707 | 0.66746 | standard |
| 6.45673 | 0.493251 | standard |
| 6.47864 | 0.519074 | standard |
| 6.89237 | 0.504765 | standard |
| 6.90503 | 0.53479 | standard |
| 7.05829 | 1.0 | standard |
| 7.13767 | 0.494861 | standard |
| 7.14862 | 0.559268 | standard |
| 7.29306 | 0.812513 | standard |
| 7.30531 | 0.526353 | standard |
| 7.31511 | 0.664878 | standard |
| 6.45752 | 0.494209 | standard |
| 6.47795 | 0.518316 | standard |
| 6.89277 | 0.505588 | standard |
| 6.90463 | 0.533624 | standard |
| 7.05829 | 1.0 | standard |
| 7.13807 | 0.49664 | standard |
| 7.14833 | 0.556821 | standard |
| 7.29378 | 0.805664 | standard |
| 7.30525 | 0.525702 | standard |
| 7.31439 | 0.663736 | standard |
| 6.45812 | 0.494964 | standard |
| 6.47735 | 0.517573 | standard |
| 6.89316 | 0.506634 | standard |
| 6.90424 | 0.532911 | standard |
| 7.05829 | 1.0 | standard |
| 7.13836 | 0.498122 | standard |
| 7.14803 | 0.554604 | standard |
| 7.29444 | 0.805529 | standard |
| 7.30524 | 0.532387 | standard |
| 7.31366 | 0.658194 | standard |
| 6.45921 | 0.496354 | standard |
| 6.47626 | 0.516457 | standard |
| 6.89381 | 0.507811 | standard |
| 6.90364 | 0.531472 | standard |
| 7.05829 | 1.0 | standard |
| 7.13895 | 0.501123 | standard |
| 7.14754 | 0.551368 | standard |
| 7.29546 | 0.794673 | standard |
| 7.30519 | 0.529811 | standard |
| 7.31254 | 0.65909 | standard |
| 6.4597 | 0.506439 | standard |
| 6.47587 | 0.506442 | standard |
| 6.89405 | 0.508628 | standard |
| 6.9034 | 0.530411 | standard |
| 7.05829 | 1.0 | standard |
| 7.13925 | 0.502631 | standard |
| 7.14734 | 0.550225 | standard |
| 7.29596 | 0.782336 | standard |
| 7.30513 | 0.533282 | standard |
| 7.31201 | 0.663354 | standard |
| 6.4601 | 0.50646 | standard |
| 6.47547 | 0.506462 | standard |
| 6.89435 | 0.509517 | standard |
| 6.90315 | 0.530533 | standard |
| 7.05829 | 1.0 | standard |
| 7.13945 | 0.50369 | standard |
| 7.14714 | 0.548923 | standard |
| 7.29635 | 0.779432 | standard |
| 7.30514 | 0.529224 | standard |
| 7.31159 | 0.657933 | standard |
| 6.46079 | 0.506505 | standard |
| 6.47477 | 0.506507 | standard |
| 6.89475 | 0.515047 | standard |
| 6.90275 | 0.524795 | standard |
| 7.05829 | 1.0 | standard |
| 7.13974 | 0.505545 | standard |
| 7.14675 | 0.546584 | standard |
| 7.297 | 0.757713 | standard |
| 7.30509 | 0.524977 | standard |
| 7.31087 | 0.655846 | standard |
| 6.46189 | 0.506613 | standard |
| 6.47368 | 0.506614 | standard |
| 6.89534 | 0.519636 | standard |
| 6.90216 | 0.519644 | standard |
| 7.05829 | 1.0 | standard |
| 7.14033 | 0.50859 | standard |
| 7.14625 | 0.543419 | standard |
| 7.29807 | 0.737815 | standard |
| 7.30509 | 0.534891 | standard |
| 7.30973 | 0.645992 | standard |