Methyl 4-hydroxybenzoate
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01603 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 | |
| Note 1 | Oscar Li |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Methyl 4-hydroxybenzoate | solute | 100mM |
| Methanol-d4 | solvent | 100.0% |
| TMS | reference | 0.05% |
Spin System Matrix
| 12 | 13 | 14 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|---|---|
| 12 | 3.841 | 0 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 3.841 | -12.4 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 3.841 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 6.816 | 1.073 | 8.579 | 0 |
| 16 | 0 | 0 | 0 | 0 | 6.816 | 0 | 8.579 |
| 17 | 0 | 0 | 0 | 0 | 0 | 7.865 | 1.114 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 7.865 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.84138 | 1.0 | standard |
| 6.8078 | 0.278984 | standard |
| 6.82488 | 0.279808 | standard |
| 7.85678 | 0.2801 | standard |
| 7.87386 | 0.279813 | standard |
| 3.84138 | 1.0 | standard |
| 6.69861 | 0.224831 | standard |
| 6.91265 | 0.334056 | standard |
| 7.76905 | 0.334106 | standard |
| 7.98305 | 0.224795 | standard |
| 3.84138 | 1.0 | standard |
| 6.74034 | 0.242482 | standard |
| 6.88288 | 0.316579 | standard |
| 7.79882 | 0.316703 | standard |
| 7.94136 | 0.242373 | standard |
| 3.84138 | 1.0 | standard |
| 6.76028 | 0.251465 | standard |
| 6.86713 | 0.307804 | standard |
| 7.81455 | 0.307843 | standard |
| 7.92142 | 0.251305 | standard |
| 3.84138 | 1.0 | standard |
| 6.7668 | 0.254468 | standard |
| 6.86176 | 0.304633 | standard |
| 7.81994 | 0.304745 | standard |
| 7.91489 | 0.254549 | standard |
| 3.84138 | 1.0 | standard |
| 6.77197 | 0.256986 | standard |
| 6.85741 | 0.302131 | standard |
| 7.82428 | 0.302091 | standard |
| 7.90973 | 0.256949 | standard |
| 3.84138 | 1.0 | standard |
| 6.79465 | 0.268381 | standard |
| 6.83736 | 0.290744 | standard |
| 7.84433 | 0.291024 | standard |
| 7.88705 | 0.268118 | standard |
| 3.84138 | 1.0 | standard |
| 6.80204 | 0.277844 | standard |
| 6.8305 | 0.281344 | standard |
| 7.85123 | 0.281048 | standard |
| 7.87969 | 0.278111 | standard |
| 3.84138 | 1.0 | standard |
| 6.80562 | 0.277546 | standard |
| 6.82703 | 0.280975 | standard |
| 7.85468 | 0.28077 | standard |
| 7.87605 | 0.278346 | standard |
| 3.84138 | 1.0 | standard |
| 6.80779 | 0.278971 | standard |
| 6.82488 | 0.279794 | standard |
| 7.85678 | 0.280086 | standard |
| 7.87386 | 0.2798 | standard |
| 3.84138 | 1.0 | standard |
| 6.80926 | 0.279591 | standard |
| 6.8235 | 0.279194 | standard |
| 7.85818 | 0.280098 | standard |
| 7.8724 | 0.2792 | standard |
| 3.84138 | 1.0 | standard |
| 6.81034 | 0.280429 | standard |
| 6.8225 | 0.279091 | standard |
| 7.85916 | 0.279605 | standard |
| 7.87139 | 0.279071 | standard |
| 3.84138 | 1.0 | standard |
| 6.81073 | 0.278518 | standard |
| 6.8221 | 0.27908 | standard |
| 7.85956 | 0.27959 | standard |
| 7.871 | 0.27976 | standard |
| 3.84138 | 1.0 | standard |
| 6.81106 | 0.279969 | standard |
| 6.82172 | 0.278784 | standard |
| 7.85994 | 0.280168 | standard |
| 7.8706 | 0.279417 | standard |
| 3.84138 | 1.0 | standard |
| 6.81165 | 0.279405 | standard |
| 6.82113 | 0.280435 | standard |
| 7.86053 | 0.278839 | standard |
| 7.87001 | 0.278839 | standard |
| 3.84138 | 1.0 | standard |
| 6.81193 | 0.280085 | standard |
| 6.82092 | 0.280086 | standard |
| 7.86081 | 0.278404 | standard |
| 7.8698 | 0.277392 | standard |
| 3.84138 | 1.0 | standard |
| 6.81213 | 0.279141 | standard |
| 6.82072 | 0.279141 | standard |
| 7.86103 | 0.280893 | standard |
| 7.86951 | 0.280893 | standard |
| 3.84138 | 1.0 | standard |
| 6.81252 | 0.279289 | standard |
| 6.82033 | 0.279289 | standard |
| 7.86141 | 0.280164 | standard |
| 7.86912 | 0.28131 | standard |
| 3.84138 | 1.0 | standard |
| 6.81311 | 0.278515 | standard |
| 6.81974 | 0.278515 | standard |
| 7.86201 | 0.280625 | standard |
| 7.86853 | 0.280625 | standard |