4-Hydroxycinnamic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.01145 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ | |
| Note 1 | 15?18 | |
| Note 2 | 16,13?17,14 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-Coumarate | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 16 | 13 | 14 | 17 | 15 | 18 | |
|---|---|---|---|---|---|---|
| 16 | 7.5 | 8.29 | 0 | 0 | 0 | 0 |
| 13 | 0 | 6.904 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 6.904 | 8.29 | 0 | 0 |
| 17 | 0 | 0 | 0 | 7.5 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 7.333 | 16.037 |
| 18 | 0 | 0 | 0 | 0 | 0 | 6.365 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| -0.91882 | 1.125e-06 | standard |
| 6.34435 | 0.456498 | standard |
| 6.38442 | 0.495388 | standard |
| 6.89316 | 0.935515 | standard |
| 6.91386 | 0.999686 | standard |
| 7.3131 | 0.495967 | standard |
| 7.35317 | 0.457416 | standard |
| 7.48976 | 1.00001 | standard |
| 7.51047 | 0.93575 | standard |
| -0.989143 | 4.3125e-05 | standard |
| 6.1245 | 0.230883 | standard |
| 6.52553 | 0.518072 | standard |
| 6.78273 | 0.52437 | standard |
| 6.98989 | 1.0 | standard |
| 7.17199 | 0.554983 | standard |
| 7.41383 | 0.999798 | standard |
| 7.61845 | 0.586775 | standard |
| -0.980713 | 2.0125e-05 | standard |
| 6.21315 | 0.283418 | standard |
| 6.48034 | 0.487104 | standard |
| 6.8268 | 0.614001 | standard |
| 6.96482 | 0.950767 | standard |
| 7.2172 | 0.501107 | standard |
| 7.43924 | 1.0 | standard |
| 7.57661 | 0.626052 | standard |
| -0.972778 | 1.0125e-05 | standard |
| 6.2543 | 0.268947 | standard |
| 6.45484 | 0.402975 | standard |
| 6.8475 | 0.571731 | standard |
| 6.95103 | 0.793212 | standard |
| 7.24279 | 0.409981 | standard |
| 7.45083 | 1.0 | standard |
| 7.55611 | 0.576342 | standard |
| -0.936773 | 9.125e-06 | standard |
| 6.26759 | 0.328903 | standard |
| 6.44581 | 0.471559 | standard |
| 6.85413 | 0.695296 | standard |
| 6.94618 | 0.930967 | standard |
| 7.25172 | 0.478303 | standard |
| 7.45701 | 1.0 | standard |
| 7.54938 | 0.69944 | standard |
| -0.958693 | 8.125e-06 | standard |
| 6.2781 | 0.354162 | standard |
| 6.43837 | 0.490076 | standard |
| 6.85948 | 0.745634 | standard |
| 6.94221 | 0.969842 | standard |
| 7.25915 | 0.495984 | standard |
| 7.42041 | 0.443714 | standard |
| 7.4612 | 1.0 | standard |
| 7.54414 | 0.74896 | standard |
| -0.752683 | 2.125e-06 | standard |
| 6.32312 | 0.423075 | standard |
| 6.40326 | 0.498137 | standard |
| 6.88226 | 0.874383 | standard |
| 6.92368 | 0.998236 | standard |
| 7.29426 | 0.500068 | standard |
| 7.3745 | 0.428246 | standard |
| 7.47995 | 1.00001 | standard |
| 7.52137 | 0.875252 | standard |
| -0.572065 | 1.125e-06 | standard |
| 6.33741 | 0.445167 | standard |
| 6.39086 | 0.496435 | standard |
| 6.88959 | 0.91494 | standard |
| 6.91713 | 0.999524 | standard |
| 7.30675 | 0.497401 | standard |
| 7.36021 | 0.446972 | standard |
| 7.48639 | 1.00001 | standard |
| 7.51404 | 0.915187 | standard |
| -0.918324 | 1.125e-06 | standard |
| 6.34435 | 0.456468 | standard |
| 6.38452 | 0.49537 | standard |
| 6.89316 | 0.935497 | standard |
| 6.91386 | 0.999686 | standard |
| 7.3131 | 0.495963 | standard |
| 7.35317 | 0.457401 | standard |
| 7.48976 | 1.00001 | standard |
| 7.51047 | 0.935731 | standard |
| 6.34851 | 0.463521 | standard |
| 6.38065 | 0.49488 | standard |
| 6.89534 | 0.948857 | standard |
| 6.91188 | 0.999811 | standard |
| 7.31697 | 0.495273 | standard |
| 7.349 | 0.464107 | standard |
| 7.49174 | 1.00001 | standard |
| 7.50829 | 0.949011 | standard |
| 6.35129 | 0.467999 | standard |
| 6.37797 | 0.49423 | standard |
| 6.89672 | 0.956598 | standard |
| 6.9105 | 0.999877 | standard |
| 7.31955 | 0.494506 | standard |
| 7.34623 | 0.468373 | standard |
| 7.49313 | 1.00001 | standard |
| 7.5069 | 0.956707 | standard |
| 6.35327 | 0.480417 | standard |
| 6.37619 | 0.503413 | standard |
| 6.89771 | 0.999911 | standard |
| 6.9096 | 0.999912 | standard |
| 7.32143 | 0.503622 | standard |
| 7.34434 | 0.480692 | standard |
| 7.49402 | 1.00001 | standard |
| 7.50591 | 0.999993 | standard |
| 6.35407 | 0.481207 | standard |
| 6.37539 | 0.502668 | standard |
| 6.89811 | 0.999925 | standard |
| 6.90921 | 0.999926 | standard |
| 7.32213 | 0.502826 | standard |
| 7.34355 | 0.481414 | standard |
| 7.49442 | 1.00001 | standard |
| 7.50552 | 0.999997 | standard |
| 6.35466 | 0.481636 | standard |
| 6.3748 | 0.501751 | standard |
| 6.89851 | 0.999937 | standard |
| 6.90881 | 0.999938 | standard |
| 7.32282 | 0.501943 | standard |
| 7.34286 | 0.481872 | standard |
| 7.49481 | 1.00001 | standard |
| 7.50512 | 1.0 | standard |
| 6.35585 | 0.491363 | standard |
| 6.37371 | 0.491915 | standard |
| 6.8991 | 1.00001 | standard |
| 6.90822 | 1.00001 | standard |
| 7.32391 | 0.491529 | standard |
| 7.34166 | 0.492107 | standard |
| 7.49531 | 0.999593 | standard |
| 7.50452 | 0.999585 | standard |
| 6.35635 | 0.49184 | standard |
| 6.37321 | 0.491841 | standard |
| 6.8993 | 0.999959 | standard |
| 6.90802 | 0.99996 | standard |
| 7.32431 | 0.491923 | standard |
| 7.34127 | 0.491947 | standard |
| 7.49561 | 1.00001 | standard |
| 7.50433 | 1.0 | standard |
| 6.35675 | 0.491667 | standard |
| 6.37281 | 0.491668 | standard |
| 6.8995 | 0.999439 | standard |
| 6.90782 | 0.99944 | standard |
| 7.3248 | 0.491813 | standard |
| 7.34077 | 0.491833 | standard |
| 7.49581 | 1.00001 | standard |
| 7.50403 | 1.00001 | standard |
| 6.35754 | 0.491838 | standard |
| 6.37212 | 0.491839 | standard |
| 6.89989 | 0.999973 | standard |
| 6.90742 | 0.999974 | standard |
| 7.3255 | 0.491928 | standard |
| 7.34008 | 0.491943 | standard |
| 7.4962 | 1.00001 | standard |
| 7.50373 | 1.00001 | standard |
| 6.35863 | 0.491771 | standard |
| 6.37093 | 0.491772 | standard |
| 6.90049 | 1.00001 | standard |
| 6.90683 | 1.00001 | standard |
| 7.32659 | 0.491836 | standard |
| 7.33889 | 0.491845 | standard |
| 7.4967 | 0.999364 | standard |
| 7.50314 | 0.999362 | standard |