Ferulic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.00500 | |
| 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 | Oscar Li. |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| ferulic acid | Solute | Saturated1 |
| DMSO | Solvent | 100% |
| TMS | Reference | 0.01% |
Spin System Matrix
| 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | |
|---|---|---|---|---|---|---|---|---|
| 15 | 3.814 | 0 | -12.4 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 3.814 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 3.814 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 7.082 | 0 | 8.176 | 0 | 2.026 |
| 19 | 0 | 0 | 0 | 0 | 6.366 | 0 | 16.009 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 6.789 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 7.49 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.281 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.8144 | 1.0 | standard |
| 6.3495 | 0.152893 | standard |
| 6.38154 | 0.161815 | standard |
| 6.78097 | 0.149581 | standard |
| 6.79723 | 0.166914 | standard |
| 7.07213 | 0.0933573 | standard |
| 7.07609 | 0.0939264 | standard |
| 7.0885 | 0.0829397 | standard |
| 7.09246 | 0.0851621 | standard |
| 7.27864 | 0.176416 | standard |
| 7.28259 | 0.173504 | standard |
| 7.47428 | 0.161832 | standard |
| 7.50631 | 0.152905 | standard |
| -0.907116 | 8.125e-06 | standard |
| 3.8144 | 1.0 | standard |
| 6.13111 | 0.105433 | standard |
| 6.53134 | 0.21295 | standard |
| 6.65766 | 0.068468 | standard |
| 6.85665 | 0.224802 | standard |
| 6.98796 | 0.135839 | standard |
| 7.03242 | 0.159804 | standard |
| 7.26344 | 0.236931 | standard |
| 7.32135 | 0.294205 | standard |
| 7.72471 | 0.105862 | standard |
| 3.8144 | 1.0 | standard |
| 6.21679 | 0.122068 | standard |
| 6.4836 | 0.195207 | standard |
| 6.70672 | 0.0910499 | standard |
| 6.84172 | 0.220733 | standard |
| 7.01249 | 0.119802 | standard |
| 7.04369 | 0.138081 | standard |
| 7.14823 | 0.0429731 | standard |
| 7.17898 | 0.0752273 | standard |
| 7.26667 | 0.201845 | standard |
| 7.29758 | 0.155679 | standard |
| 7.37216 | 0.200912 | standard |
| 7.63902 | 0.122381 | standard |
| 3.8144 | 1.0 | standard |
| 6.25687 | 0.130771 | standard |
| 6.45702 | 0.186016 | standard |
| 6.7298 | 0.106368 | standard |
| 6.83155 | 0.20766 | standard |
| 7.02719 | 0.112074 | standard |
| 7.05105 | 0.126938 | standard |
| 7.12897 | 0.0528748 | standard |
| 7.15289 | 0.0739274 | standard |
| 7.26945 | 0.194422 | standard |
| 7.29334 | 0.157857 | standard |
| 7.39879 | 0.187867 | standard |
| 7.59895 | 0.131 | standard |
| -0.962958 | 2.125e-06 | standard |
| 3.8144 | 1.0 | standard |
| 6.26986 | 0.133555 | standard |
| 6.4477 | 0.182759 | standard |
| 6.73719 | 0.111643 | standard |
| 6.82768 | 0.203185 | standard |
| 7.03238 | 0.109316 | standard |
| 7.05376 | 0.122888 | standard |
| 7.12301 | 0.0564736 | standard |
| 7.14436 | 0.0745434 | standard |
| 7.27056 | 0.192042 | standard |
| 7.29189 | 0.159745 | standard |
| 7.40812 | 0.184007 | standard |
| 7.58596 | 0.133754 | standard |
| 3.8144 | 1.0 | standard |
| 6.28007 | 0.136021 | standard |
| 6.44016 | 0.179962 | standard |
| 6.74299 | 0.11615 | standard |
| 6.82451 | 0.199161 | standard |
| 7.03681 | 0.107165 | standard |
| 7.05607 | 0.119642 | standard |
| 7.11837 | 0.0595485 | standard |
| 7.13763 | 0.0753792 | standard |
| 7.27148 | 0.19036 | standard |
| 7.29071 | 0.161424 | standard |
| 7.41566 | 0.18086 | standard |
| 7.57574 | 0.136195 | standard |
| 3.8144 | 1.0 | standard |
| 6.32431 | 0.146384 | standard |
| 6.40435 | 0.168608 | standard |
| 6.76748 | 0.136665 | standard |
| 6.80834 | 0.179676 | standard |
| 7.05804 | 0.0974877 | standard |
| 7.06789 | 0.104572 | standard |
| 7.0989 | 0.0738279 | standard |
| 7.10875 | 0.0807313 | standard |
| 7.27583 | 0.182422 | standard |
| 7.28562 | 0.168167 | standard |
| 7.45147 | 0.168746 | standard |
| 7.53151 | 0.146445 | standard |
| 3.8144 | 1.0 | standard |
| 6.3385 | 0.149983 | standard |
| 6.39186 | 0.164831 | standard |
| 6.77507 | 0.143724 | standard |
| 6.80229 | 0.17264 | standard |
| 7.06583 | 0.0947272 | standard |
| 7.07229 | 0.0997611 | standard |
| 7.093 | 0.0789137 | standard |
| 7.09956 | 0.0831558 | standard |
| 7.27738 | 0.179841 | standard |
| 7.28394 | 0.170385 | standard |
| 7.46396 | 0.164884 | standard |
| 7.51732 | 0.150014 | standard |
| 3.8144 | 1.0 | standard |
| 6.34544 | 0.151804 | standard |
| 6.38541 | 0.162949 | standard |
| 6.77878 | 0.147378 | standard |
| 6.79921 | 0.169069 | standard |
| 7.06977 | 0.0929434 | standard |
| 7.07469 | 0.0969482 | standard |
| 7.0902 | 0.0814795 | standard |
| 7.09512 | 0.0844449 | standard |
| 7.27815 | 0.178642 | standard |
| 7.28307 | 0.171561 | standard |
| 7.47041 | 0.162977 | standard |
| 7.51038 | 0.151822 | standard |
| 3.8144 | 1.0 | standard |
| 6.3495 | 0.152894 | standard |
| 6.38154 | 0.161813 | standard |
| 6.78097 | 0.149583 | standard |
| 6.79723 | 0.16691 | standard |
| 7.07213 | 0.0933497 | standard |
| 7.07609 | 0.0939178 | standard |
| 7.0885 | 0.082935 | standard |
| 7.09246 | 0.0851583 | standard |
| 7.27864 | 0.176406 | standard |
| 7.28259 | 0.173495 | standard |
| 7.47428 | 0.16183 | standard |
| 7.50631 | 0.152907 | standard |
| 3.8144 | 1.0 | standard |
| 6.35228 | 0.153623 | standard |
| 6.37896 | 0.161057 | standard |
| 6.78235 | 0.151014 | standard |
| 6.79594 | 0.1655 | standard |
| 7.07381 | 0.0926268 | standard |
| 7.07709 | 0.0932266 | standard |
| 7.08739 | 0.0852432 | standard |
| 7.09068 | 0.0845825 | standard |
| 7.27903 | 0.175118 | standard |
| 7.28231 | 0.175118 | standard |
| 7.47686 | 0.161069 | standard |
| 7.50354 | 0.153632 | standard |
| 3.8144 | 1.0 | standard |
| 6.35427 | 0.154154 | standard |
| 6.37708 | 0.160527 | standard |
| 6.78335 | 0.152032 | standard |
| 6.79505 | 0.164453 | standard |
| 7.07499 | 0.0921296 | standard |
| 7.07779 | 0.0927418 | standard |
| 7.08659 | 0.0853788 | standard |
| 7.0895 | 0.0846905 | standard |
| 7.27922 | 0.175273 | standard |
| 7.28201 | 0.175273 | standard |
| 7.47874 | 0.160535 | standard |
| 7.50155 | 0.154161 | standard |
| 3.8144 | 1.0 | standard |
| 6.35496 | 0.157336 | standard |
| 6.37638 | 0.157336 | standard |
| 6.78374 | 0.152447 | standard |
| 6.79465 | 0.164041 | standard |
| 7.07539 | 0.0913185 | standard |
| 7.0781 | 0.091954 | standard |
| 7.08629 | 0.0855993 | standard |
| 7.089 | 0.084912 | standard |
| 7.27931 | 0.175353 | standard |
| 7.28192 | 0.175353 | standard |
| 7.47944 | 0.157346 | standard |
| 7.50076 | 0.157344 | standard |
| 3.8144 | 1.0 | standard |
| 6.35565 | 0.157337 | standard |
| 6.37569 | 0.157337 | standard |
| 6.78414 | 0.152811 | standard |
| 6.79435 | 0.163681 | standard |
| 7.07588 | 0.091947 | standard |
| 7.07829 | 0.0925485 | standard |
| 7.0861 | 0.0865323 | standard |
| 7.0885 | 0.0858863 | standard |
| 7.27941 | 0.175768 | standard |
| 7.28182 | 0.175768 | standard |
| 7.48013 | 0.157343 | standard |
| 7.50017 | 0.157342 | standard |
| 3.8144 | 1.0 | standard |
| 6.35684 | 0.157338 | standard |
| 6.3746 | 0.157338 | standard |
| 6.78473 | 0.153428 | standard |
| 6.79376 | 0.16309 | standard |
| 7.07657 | 0.091789 | standard |
| 7.07869 | 0.0923947 | standard |
| 7.08559 | 0.0863363 | standard |
| 7.08782 | 0.0856614 | standard |
| 7.27951 | 0.174633 | standard |
| 7.28173 | 0.174633 | standard |
| 7.48122 | 0.157343 | standard |
| 7.49898 | 0.157342 | standard |
| 3.8144 | 1.0 | standard |
| 6.35724 | 0.157336 | standard |
| 6.3741 | 0.157336 | standard |
| 6.78493 | 0.153658 | standard |
| 6.79356 | 0.162814 | standard |
| 7.07677 | 0.09071 | standard |
| 7.0789 | 0.0913525 | standard |
| 7.08539 | 0.0863291 | standard |
| 7.08752 | 0.0856468 | standard |
| 7.27961 | 0.175851 | standard |
| 7.28163 | 0.175851 | standard |
| 7.48172 | 0.157344 | standard |
| 7.49848 | 0.157344 | standard |
| 3.8144 | 1.0 | standard |
| 6.35774 | 0.157338 | standard |
| 6.37371 | 0.157338 | standard |
| 6.78523 | 0.153906 | standard |
| 6.79336 | 0.162604 | standard |
| 7.07706 | 0.0905046 | standard |
| 7.0791 | 0.0911512 | standard |
| 7.0853 | 0.087139 | standard |
| 7.08722 | 0.0864861 | standard |
| 7.2796 | 0.174177 | standard |
| 7.28163 | 0.174177 | standard |
| 7.48211 | 0.157342 | standard |
| 7.49808 | 0.157341 | standard |
| 3.8144 | 1.0 | standard |
| 6.35843 | 0.157335 | standard |
| 6.37301 | 0.157335 | standard |
| 6.78553 | 0.154285 | standard |
| 6.79297 | 0.162193 | standard |
| 7.07756 | 0.0912876 | standard |
| 7.07929 | 0.0918941 | standard |
| 7.085 | 0.087508 | standard |
| 7.08673 | 0.0868705 | standard |
| 7.2797 | 0.174326 | standard |
| 7.28153 | 0.174326 | standard |
| 7.48281 | 0.157338 | standard |
| 7.49739 | 0.157337 | standard |
| 3.8144 | 1.0 | standard |
| 6.35962 | 0.157336 | standard |
| 6.37192 | 0.157336 | standard |
| 6.78612 | 0.154871 | standard |
| 6.79247 | 0.161564 | standard |
| 7.07825 | 0.0901183 | standard |
| 7.07979 | 0.0907883 | standard |
| 7.08449 | 0.0871145 | standard |
| 7.08604 | 0.0864151 | standard |
| 7.2799 | 0.176642 | standard |
| 7.28134 | 0.176642 | standard |
| 7.4839 | 0.157338 | standard |
| 7.4962 | 0.157338 | standard |