3-Hydroxybenzoic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01410 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) | |
| Note 1 | 12?13 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-hydroxybenzoic acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 11 | 13 | 14 | 12 | |
|---|---|---|---|---|
| 11 | 7.344 | 7.507 | 0 | 8.438 |
| 13 | 0 | 7.418 | 1.975 | 0.925 |
| 14 | 0 | 0 | 7.339 | 2.622 |
| 12 | 0 | 0 | 0 | 7.026 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.01531 | 0.290414 | standard |
| 7.01908 | 0.298337 | standard |
| 7.03185 | 0.326837 | standard |
| 7.03579 | 0.323085 | standard |
| 7.32792 | 0.333202 | standard |
| 7.33499 | 0.483935 | standard |
| 7.33954 | 0.80137 | standard |
| 7.34332 | 1.00015 | standard |
| 7.35955 | 0.391228 | standard |
| 7.4109 | 0.441673 | standard |
| 7.42575 | 0.298017 | standard |
| -0.999459 | 2.3125e-05 | standard |
| 6.83706 | 0.0572011 | standard |
| 6.9661 | 0.13002 | standard |
| 7.05064 | 0.204871 | standard |
| 7.14122 | 0.347989 | standard |
| 7.32254 | 1.0 | standard |
| 7.44922 | 0.46188 | standard |
| -0.990234 | 1.3125e-05 | standard |
| 6.90906 | 0.0898604 | standard |
| 6.96255 | 0.167393 | standard |
| 7.00188 | 0.184684 | standard |
| 7.06324 | 0.285386 | standard |
| 7.10882 | 0.270515 | standard |
| 7.20263 | 0.169948 | standard |
| 7.32718 | 1.0 | standard |
| 7.36465 | 0.860374 | standard |
| 7.42313 | 0.706725 | standard |
| -0.960478 | 8.125e-06 | standard |
| 6.94265 | 0.118068 | standard |
| 6.9777 | 0.20998 | standard |
| 7.01655 | 0.196145 | standard |
| 7.06165 | 0.337488 | standard |
| 7.0903 | 0.261436 | standard |
| 7.15741 | 0.0587902 | standard |
| 7.23837 | 0.174122 | standard |
| 7.33112 | 1.0 | standard |
| 7.37074 | 0.723582 | standard |
| 7.41095 | 0.843511 | standard |
| -0.88222 | 6.125e-06 | standard |
| 6.95329 | 0.128981 | standard |
| 6.98281 | 0.21968 | standard |
| 6.99977 | 0.17414 | standard |
| 7.02218 | 0.188815 | standard |
| 7.05975 | 0.345931 | standard |
| 7.08371 | 0.260299 | standard |
| 7.14927 | 0.0466311 | standard |
| 7.24987 | 0.182829 | standard |
| 7.33257 | 1.0 | standard |
| 7.37759 | 0.613978 | standard |
| 7.40689 | 0.899304 | standard |
| -0.875377 | 5.125e-06 | standard |
| 6.96148 | 0.137972 | standard |
| 6.98689 | 0.224605 | standard |
| 7.02628 | 0.187118 | standard |
| 7.05792 | 0.347287 | standard |
| 7.07835 | 0.260272 | standard |
| 7.14295 | 0.0377975 | standard |
| 7.25924 | 0.191304 | standard |
| 7.33377 | 1.00001 | standard |
| 7.38308 | 0.577808 | standard |
| 7.40391 | 0.94145 | standard |
| 7.46843 | 0.11142 | standard |
| -0.359112 | 1.125e-06 | standard |
| 7.00264 | 0.231824 | standard |
| 7.0414 | 0.273969 | standard |
| 7.04727 | 0.288911 | standard |
| 7.30231 | 0.227114 | standard |
| 7.33912 | 1.00002 | standard |
| 7.37963 | 0.438049 | standard |
| 7.40421 | 0.517892 | standard |
| 7.44229 | 0.181219 | standard |
| -0.820626 | 1.125e-06 | standard |
| 7.00893 | 0.251144 | standard |
| 7.0137 | 0.257265 | standard |
| 7.03586 | 0.298326 | standard |
| 7.04163 | 0.306045 | standard |
| 7.31666 | 0.271174 | standard |
| 7.34081 | 1.00004 | standard |
| 7.36896 | 0.401259 | standard |
| 7.40743 | 0.471087 | standard |
| 7.43238 | 0.238233 | standard |
| 7.01269 | 0.292076 | standard |
| 7.01717 | 0.296325 | standard |
| 7.03326 | 0.336148 | standard |
| 7.03813 | 0.337581 | standard |
| 7.32375 | 0.325336 | standard |
| 7.33409 | 0.510157 | standard |
| 7.34282 | 1.00002 | standard |
| 7.36317 | 0.417008 | standard |
| 7.40945 | 0.484547 | standard |
| 7.42816 | 0.294106 | standard |
| 7.01531 | 0.290391 | standard |
| 7.01908 | 0.298313 | standard |
| 7.03185 | 0.326803 | standard |
| 7.03579 | 0.323052 | standard |
| 7.32797 | 0.334007 | standard |
| 7.33499 | 0.484136 | standard |
| 7.33954 | 0.801349 | standard |
| 7.34332 | 1.00014 | standard |
| 7.35955 | 0.391238 | standard |
| 7.4109 | 0.441629 | standard |
| 7.42581 | 0.30144 | standard |
| 7.017 | 0.308224 | standard |
| 7.0202 | 0.31315 | standard |
| 7.03076 | 0.342887 | standard |
| 7.03415 | 0.332926 | standard |
| 7.33077 | 0.371821 | standard |
| 7.3356 | 0.508799 | standard |
| 7.33926 | 0.794258 | standard |
| 7.34313 | 1.00009 | standard |
| 7.35713 | 0.397812 | standard |
| 7.41188 | 0.445398 | standard |
| 7.4243 | 0.325049 | standard |
| 7.01817 | 0.352995 | standard |
| 7.0211 | 0.359045 | standard |
| 7.03013 | 0.384679 | standard |
| 7.03304 | 0.37924 | standard |
| 7.33279 | 0.45284 | standard |
| 7.33611 | 0.588461 | standard |
| 7.3392 | 0.874587 | standard |
| 7.34306 | 1.0 | standard |
| 7.35534 | 0.441189 | standard |
| 7.41283 | 0.496913 | standard |
| 7.42347 | 0.379592 | standard |
| 7.01869 | 0.388858 | standard |
| 7.02136 | 0.395293 | standard |
| 7.02986 | 0.421638 | standard |
| 7.03252 | 0.415795 | standard |
| 7.33363 | 0.520743 | standard |
| 7.33626 | 0.654169 | standard |
| 7.33915 | 0.942702 | standard |
| 7.3432 | 1.00026 | standard |
| 7.35465 | 0.477794 | standard |
| 7.41297 | 0.535659 | standard |
| 7.42298 | 0.410927 | standard |
| 7.01909 | 0.411931 | standard |
| 7.02166 | 0.418944 | standard |
| 7.02956 | 0.44506 | standard |
| 7.03213 | 0.438651 | standard |
| 7.33439 | 0.58343 | standard |
| 7.33639 | 0.702558 | standard |
| 7.3392 | 1.00004 | standard |
| 7.34333 | 0.979838 | standard |
| 7.35396 | 0.500992 | standard |
| 7.41353 | 0.570732 | standard |
| 7.42269 | 0.440516 | standard |
| 7.01977 | 0.426532 | standard |
| 7.02212 | 0.423354 | standard |
| 7.02922 | 0.450527 | standard |
| 7.03138 | 0.444277 | standard |
| 7.33655 | 0.771225 | standard |
| 7.33915 | 1.00047 | standard |
| 7.34185 | 0.81299 | standard |
| 7.34363 | 0.892219 | standard |
| 7.35297 | 0.503157 | standard |
| 7.414 | 0.562966 | standard |
| 7.42225 | 0.457508 | standard |
| 7.0201 | 0.418555 | standard |
| 7.02233 | 0.42567 | standard |
| 7.02902 | 0.451825 | standard |
| 7.03104 | 0.435137 | standard |
| 7.3366 | 0.82056 | standard |
| 7.33911 | 1.00025 | standard |
| 7.34155 | 0.765409 | standard |
| 7.34382 | 0.866781 | standard |
| 7.35247 | 0.497601 | standard |
| 7.4141 | 0.552529 | standard |
| 7.41479 | 0.546691 | standard |
| 7.42198 | 0.454745 | standard |
| 7.02039 | 0.41853 | standard |
| 7.02249 | 0.41422 | standard |
| 7.02883 | 0.43484 | standard |
| 7.03092 | 0.440189 | standard |
| 7.3367 | 0.866006 | standard |
| 7.33917 | 1.00016 | standard |
| 7.34141 | 0.736604 | standard |
| 7.34384 | 0.837991 | standard |
| 7.35207 | 0.486835 | standard |
| 7.41429 | 0.551726 | standard |
| 7.42185 | 0.449251 | standard |
| 7.02095 | 0.413295 | standard |
| 7.02277 | 0.421102 | standard |
| 7.02856 | 0.438967 | standard |
| 7.03036 | 0.432635 | standard |
| 7.33708 | 0.986309 | standard |
| 7.33914 | 1.00088 | standard |
| 7.34117 | 0.708816 | standard |
| 7.34397 | 0.817811 | standard |
| 7.35138 | 0.485254 | standard |
| 7.41478 | 0.543626 | standard |
| 7.42132 | 0.458594 | standard |
| 7.42216 | 0.447711 | standard |
| 7.02164 | 0.388985 | standard |
| 7.02326 | 0.395518 | standard |
| 7.02805 | 0.409067 | standard |
| 7.02964 | 0.389102 | standard |
| 7.33895 | 1.00053 | standard |
| 7.34086 | 0.615284 | standard |
| 7.34407 | 0.71587 | standard |
| 7.35029 | 0.439476 | standard |
| 7.41518 | 0.492092 | standard |
| 7.41572 | 0.490038 | standard |
| 7.42087 | 0.422876 | standard |