Vanillic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.00461 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) | |
| Note 1 | Oscar Li |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| vanillic acid | Solute | Saturated1 |
| DMSO | Solvent | 100% |
| TMS | Reference | 0.01% |
Spin System Matrix
| 13 | 14 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|---|
| 13 | 3.812 | -12.4 | 0 | 0 | 0 | 0 |
| 14 | 0 | 3.812 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 3.812 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.448 | 8.366 | 1.956 |
| 17 | 0 | 0 | 0 | 0 | 6.847 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 7.438 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.81192 | 1.0 | standard |
| 6.83916 | 0.127316 | standard |
| 6.85509 | 0.130338 | standard |
| 7.43889 | 0.407068 | standard |
| 7.45437 | 0.111353 | standard |
| 7.45812 | 0.0789092 | standard |
| 3.81192 | 1.0 | standard |
| 6.72011 | 0.0939814 | standard |
| 6.80532 | 0.0235031 | standard |
| 6.85521 | 0.0282202 | standard |
| 6.93904 | 0.189977 | standard |
| 7.33294 | 0.089822 | standard |
| 7.37893 | 0.205841 | standard |
| 7.41793 | 0.232827 | standard |
| 7.45806 | 0.173641 | standard |
| 7.55038 | 0.0938032 | standard |
| 7.59583 | 0.0493541 | standard |
| 3.81192 | 1.0 | standard |
| 6.76638 | 0.107658 | standard |
| 6.82367 | 0.0247634 | standard |
| 6.85545 | 0.027862 | standard |
| 6.91223 | 0.17282 | standard |
| 7.36715 | 0.081534 | standard |
| 7.39827 | 0.194103 | standard |
| 7.42475 | 0.225002 | standard |
| 7.45153 | 0.175679 | standard |
| 7.51214 | 0.105443 | standard |
| 7.54302 | 0.056148 | standard |
| 3.81192 | 1.0 | standard |
| 6.78807 | 0.114662 | standard |
| 6.83011 | 0.0254015 | standard |
| 6.85564 | 0.027958 | standard |
| 6.89746 | 0.163192 | standard |
| 7.38572 | 0.0768711 | standard |
| 7.40928 | 0.192145 | standard |
| 7.42811 | 0.224881 | standard |
| 7.44816 | 0.17624 | standard |
| 7.49441 | 0.110728 | standard |
| 7.51782 | 0.060021 | standard |
| 3.81192 | 1.0 | standard |
| 6.7951 | 0.116316 | standard |
| 6.83183 | 0.0256911 | standard |
| 6.85575 | 0.028133 | standard |
| 6.89227 | 0.159658 | standard |
| 7.39216 | 0.0752491 | standard |
| 7.41315 | 0.193083 | standard |
| 7.42931 | 0.225063 | standard |
| 7.44704 | 0.176416 | standard |
| 7.48877 | 0.112264 | standard |
| 7.5096 | 0.0614682 | standard |
| 3.81192 | 1.0 | standard |
| 6.80067 | 0.118264 | standard |
| 6.83307 | 0.0260713 | standard |
| 6.85584 | 0.029018 | standard |
| 6.8881 | 0.157912 | standard |
| 7.39747 | 0.0740129 | standard |
| 7.41634 | 0.195209 | standard |
| 7.43018 | 0.227015 | standard |
| 7.44613 | 0.177363 | standard |
| 7.48431 | 0.113342 | standard |
| 7.50305 | 0.062746 | standard |
| 3.81192 | 1.0 | standard |
| 6.82468 | 0.120705 | standard |
| 6.8371 | 0.032247 | standard |
| 6.85602 | 0.0348288 | standard |
| 6.8684 | 0.141486 | standard |
| 7.43241 | 0.273762 | standard |
| 7.44202 | 0.175066 | standard |
| 7.46519 | 0.115319 | standard |
| 7.47458 | 0.0696862 | standard |
| 3.81192 | 1.0 | standard |
| 6.83249 | 0.114099 | standard |
| 6.83781 | 0.0478403 | standard |
| 6.85618 | 0.0511338 | standard |
| 6.86138 | 0.125905 | standard |
| 7.43594 | 0.360267 | standard |
| 7.45904 | 0.113462 | standard |
| 7.46538 | 0.0730488 | standard |
| 3.81192 | 1.0 | standard |
| 6.83662 | 0.10835 | standard |
| 6.85753 | 0.115527 | standard |
| 7.43775 | 0.390955 | standard |
| 7.45616 | 0.111561 | standard |
| 7.46087 | 0.0757232 | standard |
| 3.81192 | 1.0 | standard |
| 6.83916 | 0.127317 | standard |
| 6.85509 | 0.130338 | standard |
| 7.43889 | 0.407012 | standard |
| 7.45437 | 0.111344 | standard |
| 7.45812 | 0.0789032 | standard |
| 3.81192 | 1.0 | standard |
| 6.84045 | 0.147824 | standard |
| 6.85385 | 0.147655 | standard |
| 7.43951 | 0.370919 | standard |
| 7.45318 | 0.109469 | standard |
| 7.45636 | 0.0798938 | standard |
| 3.81192 | 1.0 | standard |
| 6.84136 | 0.15706 | standard |
| 6.85298 | 0.157049 | standard |
| 7.43674 | 0.136319 | standard |
| 7.43933 | 0.281482 | standard |
| 7.45238 | 0.109173 | standard |
| 7.45508 | 0.0820508 | standard |
| 3.81192 | 1.0 | standard |
| 6.84171 | 0.16039 | standard |
| 6.85263 | 0.16039 | standard |
| 7.43681 | 0.139508 | standard |
| 7.43922 | 0.260866 | standard |
| 7.441 | 0.184285 | standard |
| 7.44349 | 0.0664099 | standard |
| 7.45208 | 0.10856 | standard |
| 7.45458 | 0.0825859 | standard |
| 3.81192 | 1.0 | standard |
| 6.84206 | 0.163243 | standard |
| 6.85228 | 0.16324 | standard |
| 7.43688 | 0.141303 | standard |
| 7.43916 | 0.249141 | standard |
| 7.44149 | 0.16112 | standard |
| 7.44376 | 0.0682283 | standard |
| 7.45178 | 0.107599 | standard |
| 7.4542 | 0.082477 | standard |
| 3.81192 | 1.0 | standard |
| 6.84261 | 0.165637 | standard |
| 6.85178 | 0.16368 | standard |
| 7.43701 | 0.149109 | standard |
| 7.43904 | 0.233115 | standard |
| 7.44213 | 0.139492 | standard |
| 7.44423 | 0.0704136 | standard |
| 7.45129 | 0.106676 | standard |
| 7.45341 | 0.0834321 | standard |
| 3.81192 | 1.0 | standard |
| 6.84286 | 0.163716 | standard |
| 6.85154 | 0.165894 | standard |
| 7.43706 | 0.149402 | standard |
| 7.439 | 0.230476 | standard |
| 7.44244 | 0.133493 | standard |
| 7.44434 | 0.0730408 | standard |
| 7.45109 | 0.106085 | standard |
| 7.45311 | 0.0836101 | standard |
| 3.81192 | 1.0 | standard |
| 6.84311 | 0.166057 | standard |
| 6.85134 | 0.166057 | standard |
| 7.43709 | 0.151543 | standard |
| 7.439 | 0.225841 | standard |
| 7.44264 | 0.128657 | standard |
| 7.44456 | 0.0730611 | standard |
| 7.45089 | 0.105624 | standard |
| 7.45282 | 0.0838826 | standard |
| 3.81192 | 1.0 | standard |
| 6.84345 | 0.167246 | standard |
| 6.85094 | 0.166193 | standard |
| 7.43722 | 0.157244 | standard |
| 7.4389 | 0.22067 | standard |
| 7.44304 | 0.122122 | standard |
| 7.44477 | 0.0757086 | standard |
| 7.45059 | 0.104956 | standard |
| 7.45232 | 0.0846491 | standard |
| 3.81192 | 1.0 | standard |
| 6.84405 | 0.16756 | standard |
| 6.8504 | 0.16756 | standard |
| 7.43737 | 0.159229 | standard |
| 7.43886 | 0.21324 | standard |
| 7.44374 | 0.114601 | standard |
| 7.44518 | 0.0795556 | standard |
| 7.45019 | 0.103859 | standard |
| 7.45164 | 0.0859066 | standard |