Benzoate
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.02013 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) | |
| pKa | 4.204 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Benzoate | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 10 | 11 | 13 | 14 | 12 | |
|---|---|---|---|---|---|
| 10 | 7.541 | 8.054 | 0 | 0 | 7.427 |
| 11 | 0 | 7.47 | 7.336 | 0 | 0 |
| 13 | 0 | 0 | 7.864 | 0 | 0 |
| 14 | 0 | 0 | 0 | 7.864 | 7.336 |
| 12 | 0 | 0 | 0 | 0 | 7.47 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| -0.376469 | 1.125e-06 | standard |
| 7.45008 | 0.359231 | standard |
| 7.46883 | 0.901218 | standard |
| 7.48701 | 0.679599 | standard |
| 7.52473 | 0.430289 | standard |
| 7.54337 | 0.368441 | standard |
| 7.56262 | 0.161371 | standard |
| 7.85535 | 1.0 | standard |
| 7.87317 | 0.92014 | standard |
| -0.999161 | 6.7125e-05 | standard |
| 7.53491 | 1.0 | standard |
| 7.71595 | 0.316118 | standard |
| 7.79574 | 0.515515 | standard |
| 7.95945 | 0.267672 | standard |
| -0.992317 | 3.1125e-05 | standard |
| 7.44253 | 0.46204 | standard |
| 7.52002 | 1.0 | standard |
| 7.82336 | 0.491813 | standard |
| 7.92477 | 0.34488 | standard |
| -0.989342 | 1.8125e-05 | standard |
| 7.45193 | 0.476832 | standard |
| 7.51406 | 1.0 | standard |
| 7.65822 | 0.0551511 | standard |
| 7.8356 | 0.507826 | standard |
| 7.90879 | 0.384721 | standard |
| -0.963256 | 1.4125e-05 | standard |
| 7.45488 | 0.480059 | standard |
| 7.51264 | 1.0 | standard |
| 7.64473 | 0.0501883 | standard |
| 7.83843 | 0.519676 | standard |
| 7.90368 | 0.401131 | standard |
| 7.40629 | 0.120426 | standard |
| 7.45715 | 0.482879 | standard |
| 7.51152 | 1.00001 | standard |
| 7.63456 | 0.048122 | standard |
| 7.84027 | 0.534807 | standard |
| 7.89976 | 0.420313 | standard |
| -0.952345 | 5.125e-06 | standard |
| 7.43067 | 0.251967 | standard |
| 7.46565 | 0.843929 | standard |
| 7.49979 | 0.994986 | standard |
| 7.51393 | 0.770956 | standard |
| 7.54204 | 0.275418 | standard |
| 7.54999 | 0.281489 | standard |
| 7.58693 | 0.114577 | standard |
| 7.84872 | 1.0 | standard |
| 7.88205 | 0.85023 | standard |
| -0.756155 | 2.125e-06 | standard |
| 7.44318 | 0.312864 | standard |
| 7.46797 | 0.869625 | standard |
| 7.49171 | 0.755044 | standard |
| 7.52075 | 0.509268 | standard |
| 7.54507 | 0.330674 | standard |
| 7.57056 | 0.142605 | standard |
| 7.85285 | 1.00001 | standard |
| 7.87617 | 0.891665 | standard |
| -0.375973 | 1.125e-06 | standard |
| 7.45008 | 0.357685 | standard |
| 7.46883 | 0.901187 | standard |
| 7.48701 | 0.679649 | standard |
| 7.52473 | 0.430335 | standard |
| 7.54337 | 0.368449 | standard |
| 7.56262 | 0.161347 | standard |
| 7.85535 | 1.0 | standard |
| 7.87317 | 0.92012 | standard |
| -0.721043 | 1.125e-06 | standard |
| 7.45421 | 0.384749 | standard |
| 7.46925 | 0.917526 | standard |
| 7.48395 | 0.639451 | standard |
| 7.52746 | 0.384812 | standard |
| 7.54259 | 0.392267 | standard |
| 7.55799 | 0.174825 | standard |
| 7.85698 | 1.00018 | standard |
| 7.87138 | 0.935656 | standard |
| 7.45691 | 0.405066 | standard |
| 7.46946 | 0.926857 | standard |
| 7.48179 | 0.613532 | standard |
| 7.52944 | 0.359769 | standard |
| 7.54216 | 0.410344 | standard |
| 7.55498 | 0.185413 | standard |
| 7.8581 | 1.00013 | standard |
| 7.87015 | 0.948115 | standard |
| 7.45887 | 0.420904 | standard |
| 7.46961 | 0.933573 | standard |
| 7.48022 | 0.597271 | standard |
| 7.53095 | 0.342841 | standard |
| 7.54192 | 0.422277 | standard |
| 7.55288 | 0.193811 | standard |
| 7.8589 | 1.00009 | standard |
| 7.86928 | 0.95475 | standard |
| 7.45964 | 0.425042 | standard |
| 7.46966 | 0.935941 | standard |
| 7.47958 | 0.59059 | standard |
| 7.53157 | 0.335935 | standard |
| 7.54179 | 0.427094 | standard |
| 7.55206 | 0.197 | standard |
| 7.85924 | 1.00011 | standard |
| 7.86893 | 0.957646 | standard |
| 7.46028 | 0.43143 | standard |
| 7.46972 | 0.938966 | standard |
| 7.47902 | 0.587881 | standard |
| 7.53209 | 0.33092 | standard |
| 7.54169 | 0.431225 | standard |
| 7.55134 | 0.200481 | standard |
| 7.85953 | 1.00008 | standard |
| 7.86863 | 0.961684 | standard |
| 7.46141 | 0.440064 | standard |
| 7.46977 | 0.944241 | standard |
| 7.47808 | 0.577306 | standard |
| 7.53303 | 0.322229 | standard |
| 7.54155 | 0.439692 | standard |
| 7.55013 | 0.204031 | standard |
| 7.86002 | 1.00005 | standard |
| 7.86813 | 0.972671 | standard |
| 7.46187 | 0.457233 | standard |
| 7.4698 | 0.960444 | standard |
| 7.47767 | 0.573106 | standard |
| 7.53343 | 0.322144 | standard |
| 7.54152 | 0.450195 | standard |
| 7.54964 | 0.208968 | standard |
| 7.86023 | 1.0001 | standard |
| 7.86793 | 0.999811 | standard |
| 7.46228 | 0.458673 | standard |
| 7.46983 | 0.964152 | standard |
| 7.47729 | 0.568587 | standard |
| 7.5338 | 0.319119 | standard |
| 7.5415 | 0.451397 | standard |
| 7.54917 | 0.211379 | standard |
| 7.86042 | 1.00009 | standard |
| 7.86773 | 0.999667 | standard |
| 7.46303 | 0.462953 | standard |
| 7.46986 | 0.962961 | standard |
| 7.47666 | 0.561956 | standard |
| 7.5344 | 0.312633 | standard |
| 7.54141 | 0.452134 | standard |
| 7.54845 | 0.214999 | standard |
| 7.86073 | 0.999128 | standard |
| 7.86736 | 1.00002 | standard |
| 7.46411 | 0.470117 | standard |
| 7.4699 | 0.962685 | standard |
| 7.47568 | 0.554641 | standard |
| 7.53539 | 0.3019 | standard |
| 7.54131 | 0.461432 | standard |
| 7.54726 | 0.221323 | standard |
| 7.86124 | 1.00084 | standard |
| 7.86687 | 0.999971 | standard |