Vanillin
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.00540 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 | |
| Note 1 | Oscar Li |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| vanillin | Solute | Saturated1 |
| DMSO | Solvent | 100% |
| TMS | Reference | 0.01% |
Spin System Matrix
| 12 | 13 | 14 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|---|---|
| 12 | 3.842 | -12.4 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 3.842 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 3.842 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.422 | 8.025 | 1.827 | 0 |
| 16 | 0 | 0 | 0 | 0 | 6.962 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 7.389 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 9.773 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.84198 | 1.0 | standard |
| 6.9536 | 0.16229 | standard |
| 6.96962 | 0.173904 | standard |
| 7.38719 | 0.174642 | standard |
| 7.3907 | 0.208334 | standard |
| 7.41214 | 0.111654 | standard |
| 7.41566 | 0.0908822 | standard |
| 7.42812 | 0.100468 | standard |
| 7.43163 | 0.0872943 | standard |
| 9.77282 | 0.333333 | standard |
| -0.979919 | 8.125e-06 | standard |
| 3.84198 | 1.0 | standard |
| 6.83557 | 0.0825834 | standard |
| 6.89042 | 0.0282601 | standard |
| 7.04624 | 0.19863 | standard |
| 7.36428 | 0.348054 | standard |
| 7.52447 | 0.081371 | standard |
| 7.56538 | 0.0499961 | standard |
| 9.77282 | 0.333362 | standard |
| -0.997971 | 4.125e-06 | standard |
| 3.84198 | 1.0 | standard |
| 6.88228 | 0.0943017 | standard |
| 6.91149 | 0.036937 | standard |
| 7.02243 | 0.169549 | standard |
| 7.37553 | 0.38093 | standard |
| 7.48539 | 0.092727 | standard |
| 7.51353 | 0.0590461 | standard |
| 9.77282 | 0.333344 | standard |
| -0.900173 | 2.125e-06 | standard |
| 3.84198 | 1.0 | standard |
| 6.90452 | 0.0966117 | standard |
| 7.00838 | 0.149576 | standard |
| 7.3825 | 0.410445 | standard |
| 7.46762 | 0.0977052 | standard |
| 7.48893 | 0.0646913 | standard |
| 9.77282 | 0.333339 | standard |
| -0.983787 | 2.125e-06 | standard |
| 3.84198 | 1.0 | standard |
| 6.91195 | 0.0967604 | standard |
| 7.00318 | 0.142505 | standard |
| 7.38502 | 0.419141 | standard |
| 7.46186 | 0.0989845 | standard |
| 7.48096 | 0.0666977 | standard |
| 9.77282 | 0.333343 | standard |
| -0.703586 | 1.125e-06 | standard |
| 3.84198 | 1.0 | standard |
| 6.91787 | 0.0975325 | standard |
| 6.99879 | 0.137721 | standard |
| 7.38703 | 0.424192 | standard |
| 7.45749 | 0.0999611 | standard |
| 7.47472 | 0.0684699 | standard |
| 9.77282 | 0.333341 | standard |
| 3.84198 | 1.0 | standard |
| 6.94129 | 0.148573 | standard |
| 6.98044 | 0.175962 | standard |
| 7.38447 | 0.149886 | standard |
| 7.39278 | 0.276995 | standard |
| 7.39835 | 0.211071 | standard |
| 7.43859 | 0.102199 | standard |
| 7.4473 | 0.078415 | standard |
| 9.77282 | 0.333339 | standard |
| 3.84198 | 1.0 | standard |
| 6.9481 | 0.158442 | standard |
| 6.97462 | 0.176711 | standard |
| 7.38589 | 0.163224 | standard |
| 7.39167 | 0.226079 | standard |
| 7.40618 | 0.131257 | standard |
| 7.41192 | 0.0854179 | standard |
| 7.43271 | 0.101782 | standard |
| 7.43849 | 0.0830851 | standard |
| 9.77282 | 0.333334 | standard |
| 3.84198 | 1.0 | standard |
| 6.95152 | 0.160978 | standard |
| 6.9715 | 0.174794 | standard |
| 7.38669 | 0.170727 | standard |
| 7.39104 | 0.214156 | standard |
| 7.40987 | 0.117578 | standard |
| 7.41422 | 0.0889642 | standard |
| 7.42981 | 0.10107 | standard |
| 7.43418 | 0.0856325 | standard |
| 9.77282 | 0.333334 | standard |
| 3.84198 | 1.0 | standard |
| 6.9536 | 0.162291 | standard |
| 6.96962 | 0.173901 | standard |
| 7.38719 | 0.174632 | standard |
| 7.3907 | 0.208315 | standard |
| 7.41214 | 0.111641 | standard |
| 7.41566 | 0.0908762 | standard |
| 7.42812 | 0.10046 | standard |
| 7.43163 | 0.0872893 | standard |
| 9.77282 | 0.333333 | standard |
| 3.84198 | 1.0 | standard |
| 6.95494 | 0.163383 | standard |
| 6.96833 | 0.172935 | standard |
| 7.38752 | 0.177616 | standard |
| 7.39041 | 0.205318 | standard |
| 7.41372 | 0.108247 | standard |
| 7.41667 | 0.092009 | standard |
| 7.42702 | 0.099959 | standard |
| 7.42996 | 0.0884448 | standard |
| 9.77282 | 0.333333 | standard |
| 3.84198 | 1.0 | standard |
| 6.95593 | 0.166061 | standard |
| 6.96739 | 0.169785 | standard |
| 7.38776 | 0.179925 | standard |
| 7.39022 | 0.20318 | standard |
| 7.41481 | 0.105336 | standard |
| 7.41728 | 0.0922074 | standard |
| 7.42632 | 0.101201 | standard |
| 7.42878 | 0.0910181 | standard |
| 9.77282 | 0.333351 | standard |
| 3.84198 | 1.0 | standard |
| 6.95633 | 0.166189 | standard |
| 6.96704 | 0.170019 | standard |
| 7.38785 | 0.181194 | standard |
| 7.39012 | 0.202743 | standard |
| 7.41531 | 0.104864 | standard |
| 7.41758 | 0.0928942 | standard |
| 7.42592 | 0.100449 | standard |
| 7.4283 | 0.0906743 | standard |
| 9.77282 | 0.333348 | standard |
| 3.84198 | 1.0 | standard |
| 6.95667 | 0.165828 | standard |
| 6.96669 | 0.169409 | standard |
| 7.38794 | 0.180808 | standard |
| 7.39013 | 0.201112 | standard |
| 7.4157 | 0.103813 | standard |
| 7.41788 | 0.0926975 | standard |
| 7.42572 | 0.100599 | standard |
| 7.4279 | 0.0913792 | standard |
| 9.77282 | 0.333347 | standard |
| 3.84198 | 1.0 | standard |
| 6.95722 | 0.168065 | standard |
| 6.96615 | 0.168065 | standard |
| 7.38804 | 0.182871 | standard |
| 7.38993 | 0.200716 | standard |
| 7.41629 | 0.10138 | standard |
| 7.41829 | 0.0917902 | standard |
| 7.42521 | 0.100669 | standard |
| 7.42722 | 0.0921717 | standard |
| 9.77282 | 0.333333 | standard |
| 3.84198 | 1.0 | standard |
| 6.95752 | 0.168074 | standard |
| 6.96595 | 0.168075 | standard |
| 7.38813 | 0.183252 | standard |
| 7.38993 | 0.200094 | standard |
| 7.41659 | 0.100941 | standard |
| 7.41849 | 0.0919695 | standard |
| 7.42501 | 0.10039 | standard |
| 7.42692 | 0.0922323 | standard |
| 9.77282 | 0.333333 | standard |
| 3.84198 | 1.0 | standard |
| 6.95772 | 0.168067 | standard |
| 6.96575 | 0.168067 | standard |
| 7.38813 | 0.182584 | standard |
| 7.38988 | 0.197854 | standard |
| 7.41689 | 0.101702 | standard |
| 7.41859 | 0.093387 | standard |
| 7.42492 | 0.101242 | standard |
| 7.42662 | 0.093598 | standard |
| 9.77282 | 0.333333 | standard |
| 3.84198 | 1.0 | standard |
| 6.95811 | 0.168092 | standard |
| 6.96535 | 0.168092 | standard |
| 7.38822 | 0.182777 | standard |
| 7.38984 | 0.197441 | standard |
| 7.41728 | 0.100426 | standard |
| 7.41889 | 0.0929567 | standard |
| 7.42462 | 0.10142 | standard |
| 7.42613 | 0.0944099 | standard |
| 9.77282 | 0.333333 | standard |
| 3.84198 | 1.0 | standard |
| 6.95861 | 0.168082 | standard |
| 6.96476 | 0.168082 | standard |
| 7.38832 | 0.185094 | standard |
| 7.38964 | 0.197348 | standard |
| 7.41797 | 0.100239 | standard |
| 7.4193 | 0.0942037 | standard |
| 7.42412 | 0.100259 | standard |
| 7.42544 | 0.0940484 | standard |
| 9.77282 | 0.333333 | standard |