3-4-Dihydroxybenzoic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.03348 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) | |
| Note 1 | 14 smaller than expected |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3,4-Dihydroxybenzoic acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 12 | 13 | 14 | |
|---|---|---|---|
| 12 | 7.378 | 8.268 | 2.084 |
| 13 | 0 | 6.928 | 0 |
| 14 | 0 | 0 | 7.418 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.91938 | 0.760808 | standard |
| 6.93584 | 0.816657 | standard |
| 7.36825 | 0.466127 | standard |
| 7.37209 | 0.526094 | standard |
| 7.38472 | 0.43005 | standard |
| 7.38856 | 0.504639 | standard |
| 7.41653 | 1.00008 | standard |
| 7.42036 | 0.865689 | standard |
| -0.984184 | 3.2125e-05 | standard |
| 6.79651 | 0.377187 | standard |
| 6.92189 | 0.180779 | standard |
| 7.01398 | 0.939857 | standard |
| 7.27449 | 0.555504 | standard |
| 7.31722 | 0.856995 | standard |
| 7.39772 | 1.0 | standard |
| 7.43744 | 0.976593 | standard |
| -0.966132 | 1.2125e-05 | standard |
| 6.84494 | 0.36718 | standard |
| 6.88824 | 0.138874 | standard |
| 6.9902 | 0.675346 | standard |
| 7.30319 | 0.419388 | standard |
| 7.33348 | 0.619164 | standard |
| 7.40716 | 0.793738 | standard |
| 7.43381 | 1.0 | standard |
| -0.867045 | 5.125e-06 | standard |
| 6.86786 | 0.299839 | standard |
| 6.97631 | 0.473201 | standard |
| 7.31998 | 0.3166 | standard |
| 7.34306 | 0.450028 | standard |
| 7.42722 | 1.00001 | standard |
| -0.900669 | 4.125e-06 | standard |
| 6.87578 | 0.28022 | standard |
| 6.97077 | 0.418515 | standard |
| 7.32577 | 0.292481 | standard |
| 7.34645 | 0.40919 | standard |
| 7.42365 | 1.00001 | standard |
| -0.838876 | 3.125e-06 | standard |
| 6.88239 | 0.27161 | standard |
| 6.96592 | 0.386402 | standard |
| 7.33068 | 0.277587 | standard |
| 7.34933 | 0.382554 | standard |
| 7.4207 | 1.0 | standard |
| -0.462464 | 1.125e-06 | standard |
| 6.90659 | 0.569505 | standard |
| 6.947 | 0.679442 | standard |
| 7.35361 | 0.381782 | standard |
| 7.36303 | 0.476939 | standard |
| 7.40462 | 0.661573 | standard |
| 7.41411 | 1.00005 | standard |
| 7.42308 | 0.629253 | standard |
| -0.894321 | 1.125e-06 | standard |
| 6.91368 | 0.694038 | standard |
| 6.941 | 0.778885 | standard |
| 7.36158 | 0.437293 | standard |
| 7.36796 | 0.520047 | standard |
| 7.38911 | 0.373296 | standard |
| 7.39541 | 0.525604 | standard |
| 7.41543 | 1.00005 | standard |
| 7.42175 | 0.770622 | standard |
| 6.9172 | 0.738613 | standard |
| 6.93782 | 0.8067 | standard |
| 7.36574 | 0.458095 | standard |
| 7.37048 | 0.527427 | standard |
| 7.38629 | 0.407882 | standard |
| 7.39113 | 0.508859 | standard |
| 7.41605 | 1.0 | standard |
| 7.42088 | 0.830017 | standard |
| 6.91938 | 0.760886 | standard |
| 6.93584 | 0.816723 | standard |
| 7.36825 | 0.466121 | standard |
| 7.37209 | 0.526086 | standard |
| 7.38472 | 0.430054 | standard |
| 7.38856 | 0.504633 | standard |
| 7.41653 | 1.00008 | standard |
| 7.42036 | 0.865701 | standard |
| 6.92077 | 0.779023 | standard |
| 6.9345 | 0.827213 | standard |
| 7.3699 | 0.474848 | standard |
| 7.3731 | 0.527905 | standard |
| 7.38358 | 0.446286 | standard |
| 7.38678 | 0.505482 | standard |
| 7.41681 | 1.00045 | standard |
| 7.42006 | 0.887979 | standard |
| 6.92181 | 0.786883 | standard |
| 6.93361 | 0.82786 | standard |
| 7.37106 | 0.477544 | standard |
| 7.37381 | 0.524719 | standard |
| 7.38286 | 0.454366 | standard |
| 7.3856 | 0.502907 | standard |
| 7.41705 | 1.0 | standard |
| 7.41979 | 0.903958 | standard |
| 6.92221 | 0.79117 | standard |
| 6.93321 | 0.829574 | standard |
| 7.37155 | 0.479544 | standard |
| 7.37411 | 0.524429 | standard |
| 7.38255 | 0.458509 | standard |
| 7.38511 | 0.502973 | standard |
| 7.41714 | 1.00002 | standard |
| 7.4197 | 0.910325 | standard |
| 6.92251 | 0.793039 | standard |
| 6.93282 | 0.829086 | standard |
| 7.37193 | 0.476095 | standard |
| 7.37442 | 0.519598 | standard |
| 7.38224 | 0.457357 | standard |
| 7.38473 | 0.498586 | standard |
| 7.41724 | 1.00003 | standard |
| 7.4196 | 0.916506 | standard |
| 6.9231 | 0.79816 | standard |
| 6.93232 | 0.830359 | standard |
| 7.37272 | 0.484786 | standard |
| 7.37481 | 0.52367 | standard |
| 7.38184 | 0.46864 | standard |
| 7.38393 | 0.503492 | standard |
| 7.41733 | 1.00015 | standard |
| 7.41942 | 0.926077 | standard |
| 6.9234 | 0.818429 | standard |
| 6.93202 | 0.818429 | standard |
| 7.37301 | 0.476766 | standard |
| 7.37502 | 0.514357 | standard |
| 7.38163 | 0.479808 | standard |
| 7.38364 | 0.512928 | standard |
| 7.41742 | 1.00031 | standard |
| 7.41943 | 0.929519 | standard |
| 6.9236 | 0.82107 | standard |
| 6.93183 | 0.821071 | standard |
| 7.3732 | 0.478016 | standard |
| 7.37512 | 0.514109 | standard |
| 7.38153 | 0.481089 | standard |
| 7.38345 | 0.51247 | standard |
| 7.41742 | 1.00048 | standard |
| 7.41933 | 0.932935 | standard |
| 6.92399 | 0.822961 | standard |
| 6.93153 | 0.822962 | standard |
| 7.37369 | 0.481108 | standard |
| 7.37542 | 0.514738 | standard |
| 7.38122 | 0.484721 | standard |
| 7.38296 | 0.512282 | standard |
| 7.41751 | 1.00081 | standard |
| 7.41924 | 0.939538 | standard |
| 6.92459 | 0.840764 | standard |
| 6.93093 | 0.840764 | standard |
| 7.37437 | 0.49392 | standard |
| 7.37583 | 0.524126 | standard |
| 7.3807 | 0.489959 | standard |
| 7.38228 | 0.512722 | standard |
| 7.41759 | 1.00283 | standard |
| 7.41917 | 0.948578 | standard |