Ferulic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.02063 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ | |
| Note 1 | 19?21 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Ferulic acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 15 | 16 | 17 | 20 | 18 | 22 | 19 | 21 | |
|---|---|---|---|---|---|---|---|---|
| 15 | 3.86 | -11.5 | -11.5 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 3.86 | -11.5 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 3.86 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 6.868 | 8.247 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 7.054 | 1.85 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 7.146 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 7.286 | 16.017 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.348 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.85993 | 1.0 | standard |
| 6.33175 | 0.163569 | standard |
| 6.36379 | 0.171121 | standard |
| 6.85972 | 0.154538 | standard |
| 6.87618 | 0.183547 | standard |
| 7.04475 | 0.112417 | standard |
| 7.04797 | 0.117592 | standard |
| 7.0612 | 0.0954143 | standard |
| 7.06443 | 0.0991787 | standard |
| 7.14429 | 0.211311 | standard |
| 7.14751 | 0.202169 | standard |
| 7.27025 | 0.171234 | standard |
| 7.30229 | 0.163643 | standard |
| 3.85993 | 1.0 | standard |
| 6.10691 | 0.103144 | standard |
| 6.50733 | 0.235824 | standard |
| 6.71416 | 0.0491941 | standard |
| 6.78459 | 0.0291841 | standard |
| 6.9316 | 0.327755 | standard |
| 6.97413 | 0.248982 | standard |
| 7.01053 | 0.257305 | standard |
| 7.1276 | 0.471518 | standard |
| 7.52709 | 0.105122 | standard |
| 3.85993 | 1.0 | standard |
| 6.19598 | 0.122445 | standard |
| 6.46287 | 0.213911 | standard |
| 6.77824 | 0.0592352 | standard |
| 6.91559 | 0.220442 | standard |
| 6.99615 | 0.176038 | standard |
| 7.01894 | 0.200378 | standard |
| 7.14929 | 0.397562 | standard |
| 7.43805 | 0.123991 | standard |
| 3.85993 | 1.0 | standard |
| 6.23733 | 0.133076 | standard |
| 6.43758 | 0.202455 | standard |
| 6.80501 | 0.0847617 | standard |
| 6.90512 | 0.234031 | standard |
| 7.00648 | 0.154329 | standard |
| 7.02479 | 0.175848 | standard |
| 7.13697 | 0.295671 | standard |
| 7.1961 | 0.226445 | standard |
| 7.3967 | 0.134243 | standard |
| 3.85993 | 1.0 | standard |
| 6.25072 | 0.136782 | standard |
| 6.42865 | 0.198546 | standard |
| 6.81278 | 0.0934703 | standard |
| 6.90256 | 0.23399 | standard |
| 7.01053 | 0.148409 | standard |
| 7.02701 | 0.16838 | standard |
| 7.13835 | 0.262517 | standard |
| 7.20525 | 0.212276 | standard |
| 7.38332 | 0.13781 | standard |
| 3.85993 | 1.0 | standard |
| 6.26113 | 0.139837 | standard |
| 6.42131 | 0.195372 | standard |
| 6.81901 | 0.100286 | standard |
| 6.9002 | 0.231363 | standard |
| 7.01394 | 0.14363 | standard |
| 7.029 | 0.16226 | standard |
| 7.11214 | 0.120001 | standard |
| 7.139 | 0.248034 | standard |
| 7.15251 | 0.191508 | standard |
| 7.21266 | 0.20426 | standard |
| 7.3729 | 0.140745 | standard |
| 3.85993 | 1.0 | standard |
| 6.30626 | 0.153354 | standard |
| 6.3864 | 0.181407 | standard |
| 6.8455 | 0.133098 | standard |
| 6.88659 | 0.203633 | standard |
| 7.03181 | 0.123293 | standard |
| 7.03978 | 0.134658 | standard |
| 7.07308 | 0.0797312 | standard |
| 7.081 | 0.0937212 | standard |
| 7.14205 | 0.220532 | standard |
| 7.14998 | 0.194672 | standard |
| 7.24764 | 0.182421 | standard |
| 7.32778 | 0.153701 | standard |
| 3.85993 | 1.0 | standard |
| 6.32054 | 0.157937 | standard |
| 6.374 | 0.17675 | standard |
| 6.85358 | 0.144896 | standard |
| 6.88104 | 0.19277 | standard |
| 7.03878 | 0.116742 | standard |
| 7.04419 | 0.125065 | standard |
| 7.06626 | 0.0877978 | standard |
| 7.07167 | 0.0960192 | standard |
| 7.14326 | 0.214917 | standard |
| 7.14865 | 0.198012 | standard |
| 7.26004 | 0.177118 | standard |
| 7.3134 | 0.158119 | standard |
| 3.85993 | 1.0 | standard |
| 6.32759 | 0.16084 | standard |
| 6.36766 | 0.173801 | standard |
| 6.85744 | 0.150881 | standard |
| 6.87807 | 0.186999 | standard |
| 7.04243 | 0.113573 | standard |
| 7.04655 | 0.119779 | standard |
| 7.06306 | 0.0926126 | standard |
| 7.06706 | 0.0982321 | standard |
| 7.14389 | 0.212352 | standard |
| 7.14794 | 0.200337 | standard |
| 7.26638 | 0.173987 | standard |
| 7.30645 | 0.16095 | standard |
| 3.85993 | 1.0 | standard |
| 6.33175 | 0.16357 | standard |
| 6.36379 | 0.17112 | standard |
| 6.85972 | 0.154549 | standard |
| 6.87618 | 0.183541 | standard |
| 7.04475 | 0.112402 | standard |
| 7.04797 | 0.117576 | standard |
| 7.0612 | 0.0954138 | standard |
| 7.06443 | 0.0991726 | standard |
| 7.14429 | 0.211289 | standard |
| 7.14751 | 0.202148 | standard |
| 7.27025 | 0.171232 | standard |
| 7.30229 | 0.163644 | standard |
| 3.85993 | 1.0 | standard |
| 6.33453 | 0.164202 | standard |
| 6.36121 | 0.170497 | standard |
| 6.86121 | 0.156997 | standard |
| 6.87489 | 0.181176 | standard |
| 7.04629 | 0.111506 | standard |
| 7.049 | 0.115052 | standard |
| 7.05997 | 0.0970676 | standard |
| 7.06268 | 0.0999792 | standard |
| 7.14456 | 0.209672 | standard |
| 7.14726 | 0.203024 | standard |
| 7.27283 | 0.170572 | standard |
| 7.29951 | 0.164255 | standard |
| 3.85993 | 1.0 | standard |
| 6.33641 | 0.166328 | standard |
| 6.35932 | 0.168353 | standard |
| 6.8622 | 0.158705 | standard |
| 6.874 | 0.179461 | standard |
| 7.04734 | 0.110427 | standard |
| 7.04972 | 0.112819 | standard |
| 7.05915 | 0.0994869 | standard |
| 7.0614 | 0.100886 | standard |
| 7.14473 | 0.207273 | standard |
| 7.1471 | 0.203308 | standard |
| 7.27472 | 0.168411 | standard |
| 7.29753 | 0.166374 | standard |
| 3.85993 | 1.0 | standard |
| 6.33721 | 0.16639 | standard |
| 6.35863 | 0.168279 | standard |
| 6.8627 | 0.159419 | standard |
| 6.87365 | 0.178548 | standard |
| 7.04783 | 0.110317 | standard |
| 7.05002 | 0.112612 | standard |
| 7.05885 | 0.100337 | standard |
| 7.06091 | 0.101564 | standard |
| 7.14482 | 0.207638 | standard |
| 7.14701 | 0.203955 | standard |
| 7.27541 | 0.168326 | standard |
| 7.29683 | 0.166425 | standard |
| 3.85993 | 1.0 | standard |
| 6.3379 | 0.166445 | standard |
| 6.35794 | 0.168217 | standard |
| 6.86299 | 0.160008 | standard |
| 6.87331 | 0.178186 | standard |
| 7.04822 | 0.110891 | standard |
| 7.05022 | 0.112564 | standard |
| 7.05853 | 0.10043 | standard |
| 7.06053 | 0.100733 | standard |
| 7.14492 | 0.208105 | standard |
| 7.14692 | 0.206022 | standard |
| 7.2761 | 0.168257 | standard |
| 7.29614 | 0.166476 | standard |
| 3.85993 | 1.0 | standard |
| 6.33909 | 0.167323 | standard |
| 6.35684 | 0.167323 | standard |
| 6.86359 | 0.161287 | standard |
| 6.87281 | 0.176834 | standard |
| 7.04891 | 0.11103 | standard |
| 7.05062 | 0.112347 | standard |
| 7.05801 | 0.10057 | standard |
| 7.05985 | 0.100461 | standard |
| 7.145 | 0.20596 | standard |
| 7.14684 | 0.204562 | standard |
| 7.27719 | 0.167355 | standard |
| 7.29495 | 0.167348 | standard |
| 3.85993 | 1.0 | standard |
| 6.33949 | 0.167317 | standard |
| 6.35635 | 0.167317 | standard |
| 6.86389 | 0.162093 | standard |
| 6.87251 | 0.176136 | standard |
| 7.04908 | 0.108505 | standard |
| 7.05085 | 0.110125 | standard |
| 7.0578 | 0.100978 | standard |
| 7.05956 | 0.100595 | standard |
| 7.14499 | 0.205577 | standard |
| 7.14675 | 0.204248 | standard |
| 7.27759 | 0.167345 | standard |
| 7.29445 | 0.16734 | standard |
| 3.85993 | 1.0 | standard |
| 6.33998 | 0.167318 | standard |
| 6.35595 | 0.167319 | standard |
| 6.86409 | 0.162426 | standard |
| 6.87231 | 0.175761 | standard |
| 7.04937 | 0.10863 | standard |
| 7.05105 | 0.10963 | standard |
| 7.0576 | 0.10125 | standard |
| 7.05927 | 0.100809 | standard |
| 7.14509 | 0.205234 | standard |
| 7.14676 | 0.20458 | standard |
| 7.27809 | 0.167344 | standard |
| 7.29406 | 0.167339 | standard |
| 3.85993 | 1.0 | standard |
| 6.34068 | 0.167309 | standard |
| 6.35526 | 0.167311 | standard |
| 6.86448 | 0.162995 | standard |
| 6.87202 | 0.175129 | standard |
| 7.04977 | 0.108768 | standard |
| 7.05125 | 0.109725 | standard |
| 7.0573 | 0.102352 | standard |
| 7.05878 | 0.101319 | standard |
| 7.14518 | 0.205934 | standard |
| 7.14666 | 0.205932 | standard |
| 7.27878 | 0.16733 | standard |
| 7.29336 | 0.167328 | standard |
| 3.85993 | 1.0 | standard |
| 6.34187 | 0.167344 | standard |
| 6.35417 | 0.167344 | standard |
| 6.86508 | 0.165378 | standard |
| 6.87142 | 0.172848 | standard |
| 7.05044 | 0.105949 | standard |
| 7.05177 | 0.10702 | standard |
| 7.05678 | 0.102544 | standard |
| 7.05811 | 0.101425 | standard |
| 7.14527 | 0.207763 | standard |
| 7.14647 | 0.207762 | standard |
| 7.27987 | 0.167358 | standard |
| 7.29217 | 0.167356 | standard |