Gentisaldehyde
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01742 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H | |
| Note 1 | Methanol 3.3104 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Gentisaldehyde | Solute | 100mM |
| CD3OD | Solvent | 100% |
| TMS | Reference | 0.05mM |
Spin System Matrix
| 11 | 12 | 13 | 14 | |
|---|---|---|---|---|
| 11 | 7.021 | 8.901 | 2.548 | 0 |
| 12 | 0 | 6.804 | 0 | 0 |
| 13 | 0 | 0 | 7.042 | 0 |
| 14 | 0 | 0 | 0 | 9.946 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.79535 | 0.43927 | standard |
| 6.81286 | 0.523039 | standard |
| 6.82583 | 0.00761767 | standard |
| 7.0095 | 0.240985 | standard |
| 7.01454 | 0.32547 | standard |
| 7.02697 | 0.157717 | standard |
| 7.03201 | 0.341299 | standard |
| 7.04001 | 0.639403 | standard |
| 7.04511 | 0.378975 | standard |
| 9.9459 | 1.0 | standard |
| -0.996086 | 3.1125e-05 | standard |
| 6.63797 | 0.116454 | standard |
| 6.7344 | 0.0467825 | standard |
| 6.77957 | 0.064573 | standard |
| 6.87511 | 0.80328 | standard |
| 6.92035 | 0.337455 | standard |
| 6.97509 | 0.688794 | standard |
| 7.01829 | 0.6983 | standard |
| 7.06923 | 0.401009 | standard |
| 7.15852 | 0.134106 | standard |
| 7.2121 | 0.0475101 | standard |
| 9.9459 | 1.0 | standard |
| -0.993012 | 1.4125e-05 | standard |
| 6.70283 | 0.162968 | standard |
| 6.7813 | 0.0998702 | standard |
| 6.85987 | 0.632298 | standard |
| 6.9452 | 0.277385 | standard |
| 6.98385 | 0.577722 | standard |
| 7.02533 | 0.567014 | standard |
| 7.05921 | 0.426615 | standard |
| 7.10377 | 0.212286 | standard |
| 7.14222 | 0.0622642 | standard |
| 9.9459 | 1.0 | standard |
| -0.983787 | 8.125e-06 | standard |
| 6.73281 | 0.190008 | standard |
| 6.78458 | 0.0694418 | standard |
| 6.79757 | 0.0774028 | standard |
| 6.84925 | 0.535703 | standard |
| 6.96012 | 0.262116 | standard |
| 6.99006 | 0.518916 | standard |
| 7.02938 | 0.501815 | standard |
| 7.05411 | 0.450648 | standard |
| 7.07929 | 0.28293 | standard |
| 7.10926 | 0.0692221 | standard |
| 9.9459 | 1.0 | standard |
| -0.928441 | 6.125e-06 | standard |
| 6.74242 | 0.197538 | standard |
| 6.78459 | 0.0668181 | standard |
| 6.80289 | 0.078988 | standard |
| 6.84515 | 0.500352 | standard |
| 6.96565 | 0.257187 | standard |
| 6.99253 | 0.498159 | standard |
| 7.03073 | 0.48166 | standard |
| 7.05245 | 0.463635 | standard |
| 7.07167 | 0.320163 | standard |
| 7.09865 | 0.0705802 | standard |
| 9.9459 | 1.0 | standard |
| -0.935979 | 5.125e-06 | standard |
| 6.74967 | 0.201599 | standard |
| 6.78478 | 0.067766 | standard |
| 6.80662 | 0.0834661 | standard |
| 6.84164 | 0.471883 | standard |
| 6.9703 | 0.253212 | standard |
| 6.99471 | 0.480927 | standard |
| 7.03186 | 0.464279 | standard |
| 7.05101 | 0.478651 | standard |
| 7.06577 | 0.360986 | standard |
| 7.0903 | 0.0708086 | standard |
| 9.9459 | 1.0 | standard |
| -0.350086 | 1.125e-06 | standard |
| 6.77444 | 0.127055 | standard |
| 6.77986 | 0.226042 | standard |
| 6.78695 | 0.140793 | standard |
| 6.81757 | 0.190362 | standard |
| 6.82454 | 0.339999 | standard |
| 6.83 | 0.204211 | standard |
| 6.99356 | 0.238721 | standard |
| 7.00611 | 0.3933 | standard |
| 7.03705 | 0.446039 | standard |
| 7.04375 | 0.942457 | standard |
| 9.9459 | 1.0 | standard |
| -0.936079 | 1.125e-06 | standard |
| 6.78043 | 0.0419438 | standard |
| 6.78915 | 0.317239 | standard |
| 6.81787 | 0.406069 | standard |
| 6.82656 | 0.0595623 | standard |
| 7.00217 | 0.237487 | standard |
| 7.01067 | 0.357705 | standard |
| 7.03081 | 0.07681 | standard |
| 7.03882 | 0.965268 | standard |
| 7.04688 | 0.264415 | standard |
| 9.9459 | 1.0 | standard |
| 6.78187 | 0.0137672 | standard |
| 6.79306 | 0.417538 | standard |
| 6.8147 | 0.512113 | standard |
| 6.82601 | 0.0181672 | standard |
| 7.00673 | 0.239115 | standard |
| 7.01306 | 0.338185 | standard |
| 7.02838 | 0.123155 | standard |
| 7.03472 | 0.40546 | standard |
| 7.03968 | 0.675374 | standard |
| 7.04589 | 0.328602 | standard |
| 9.9459 | 1.0 | standard |
| 6.79535 | 0.439276 | standard |
| 6.81286 | 0.523028 | standard |
| 6.82583 | 0.00760967 | standard |
| 7.0095 | 0.24098 | standard |
| 7.01454 | 0.325446 | standard |
| 7.02697 | 0.157752 | standard |
| 7.03201 | 0.34125 | standard |
| 7.04001 | 0.639333 | standard |
| 7.04511 | 0.379007 | standard |
| 9.9459 | 1.0 | standard |
| 6.79688 | 0.463466 | standard |
| 6.81156 | 0.529476 | standard |
| 7.01128 | 0.24238 | standard |
| 7.01554 | 0.316167 | standard |
| 7.02597 | 0.178976 | standard |
| 7.03022 | 0.317163 | standard |
| 7.04035 | 0.616284 | standard |
| 7.04458 | 0.407678 | standard |
| 9.9459 | 1.0 | standard |
| 6.79798 | 0.468513 | standard |
| 6.81057 | 0.525559 | standard |
| 7.01267 | 0.24439 | standard |
| 7.01623 | 0.309753 | standard |
| 7.02527 | 0.193207 | standard |
| 7.02893 | 0.304102 | standard |
| 7.04059 | 0.604556 | standard |
| 7.04414 | 0.429332 | standard |
| 9.9459 | 1.0 | standard |
| 6.79837 | 0.470331 | standard |
| 6.81018 | 0.523705 | standard |
| 7.01317 | 0.244798 | standard |
| 7.01653 | 0.306773 | standard |
| 7.02497 | 0.198994 | standard |
| 7.02833 | 0.299758 | standard |
| 7.04069 | 0.597031 | standard |
| 7.04405 | 0.435094 | standard |
| 9.9459 | 1.0 | standard |
| 6.79877 | 0.471815 | standard |
| 6.80988 | 0.521939 | standard |
| 7.01366 | 0.245354 | standard |
| 7.01683 | 0.304265 | standard |
| 7.02467 | 0.203615 | standard |
| 7.02784 | 0.296032 | standard |
| 7.04074 | 0.594029 | standard |
| 7.04395 | 0.439553 | standard |
| 9.9459 | 1.0 | standard |
| 6.79941 | 0.47803 | standard |
| 6.80928 | 0.518678 | standard |
| 7.01446 | 0.24682 | standard |
| 7.01722 | 0.300293 | standard |
| 7.02428 | 0.211431 | standard |
| 7.02704 | 0.290612 | standard |
| 7.04089 | 0.58039 | standard |
| 7.0437 | 0.452091 | standard |
| 9.9459 | 1.0 | standard |
| 6.79971 | 0.47933 | standard |
| 6.80903 | 0.522035 | standard |
| 7.01475 | 0.246947 | standard |
| 7.01742 | 0.298193 | standard |
| 7.02408 | 0.214158 | standard |
| 7.02675 | 0.288148 | standard |
| 7.04094 | 0.581314 | standard |
| 7.04361 | 0.455855 | standard |
| 9.9459 | 1.0 | standard |
| 6.79996 | 0.475482 | standard |
| 6.80884 | 0.521095 | standard |
| 7.01505 | 0.247154 | standard |
| 7.01762 | 0.296358 | standard |
| 7.02388 | 0.216655 | standard |
| 7.02645 | 0.286046 | standard |
| 7.04103 | 0.578147 | standard |
| 7.04355 | 0.454946 | standard |
| 9.9459 | 1.0 | standard |
| 6.80036 | 0.476332 | standard |
| 6.80844 | 0.519445 | standard |
| 7.01554 | 0.247704 | standard |
| 7.01792 | 0.293199 | standard |
| 7.02368 | 0.22175 | standard |
| 7.02595 | 0.283317 | standard |
| 7.04113 | 0.572622 | standard |
| 7.04341 | 0.46554 | standard |
| 9.9459 | 1.0 | standard |
| 6.801 | 0.485463 | standard |
| 6.80784 | 0.516841 | standard |
| 7.01634 | 0.249455 | standard |
| 7.01832 | 0.288913 | standard |
| 7.02318 | 0.22809 | standard |
| 7.02516 | 0.27845 | standard |
| 7.04128 | 0.554095 | standard |
| 7.04321 | 0.474156 | standard |
| 9.9459 | 1.0 | standard |