Vanillic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.00511 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) | |
| Note 1 | Oscar Li |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| vanillic acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 13 | 14 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|---|
| 13 | 3.9 | -12.4 | 0 | 0 | 0 | 0 |
| 14 | 0 | 3.9 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 3.9 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.448 | 8.287 | 2.004 |
| 17 | 0 | 0 | 0 | 0 | 6.928 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 7.517 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.8998 | 1.0 | standard |
| 6.91933 | 0.162346 | standard |
| 6.93589 | 0.172869 | standard |
| 7.43792 | 0.0909378 | standard |
| 7.44191 | 0.0994438 | standard |
| 7.45448 | 0.0848957 | standard |
| 7.45847 | 0.0942208 | standard |
| 7.51478 | 0.19124 | standard |
| 7.51877 | 0.173351 | standard |
| 3.8998 | 1.0 | standard |
| 6.79912 | 0.082045 | standard |
| 6.86384 | 0.0249431 | standard |
| 6.953 | 0.0366803 | standard |
| 7.01684 | 0.183449 | standard |
| 7.33735 | 0.103351 | standard |
| 7.3845 | 0.157614 | standard |
| 7.49549 | 0.173074 | standard |
| 7.53677 | 0.21941 | standard |
| 3.8998 | 1.0 | standard |
| 6.8488 | 0.081054 | standard |
| 6.98879 | 0.137162 | standard |
| 7.37008 | 0.0970047 | standard |
| 7.40219 | 0.139158 | standard |
| 7.5216 | 0.332271 | standard |
| 3.8998 | 1.0 | standard |
| 6.8732 | 0.105831 | standard |
| 6.97211 | 0.155304 | standard |
| 7.38806 | 0.0942278 | standard |
| 7.41234 | 0.129172 | standard |
| 7.50998 | 0.362401 | standard |
| 3.8998 | 1.0 | standard |
| 6.87952 | 0.120859 | standard |
| 6.96789 | 0.170461 | standard |
| 7.39436 | 0.0934818 | standard |
| 7.41592 | 0.125762 | standard |
| 7.50721 | 0.327209 | standard |
| 7.52797 | 0.123563 | standard |
| 3.8998 | 1.0 | standard |
| 6.88426 | 0.130852 | standard |
| 6.96458 | 0.178178 | standard |
| 7.39937 | 0.0927897 | standard |
| 7.41891 | 0.122858 | standard |
| 7.5087 | 0.26772 | standard |
| 7.52756 | 0.127646 | standard |
| 3.8998 | 1.0 | standard |
| 6.90629 | 0.153747 | standard |
| 6.94745 | 0.179523 | standard |
| 7.42312 | 0.091187 | standard |
| 7.43284 | 0.109156 | standard |
| 7.4643 | 0.072023 | standard |
| 7.47412 | 0.102239 | standard |
| 7.51219 | 0.206849 | standard |
| 7.52199 | 0.158791 | standard |
| 3.8998 | 1.0 | standard |
| 6.91358 | 0.158724 | standard |
| 6.9411 | 0.176066 | standard |
| 7.43131 | 0.0910217 | standard |
| 7.43783 | 0.104002 | standard |
| 7.45888 | 0.0796321 | standard |
| 7.4654 | 0.0970336 | standard |
| 7.51361 | 0.197996 | standard |
| 7.52017 | 0.167412 | standard |
| 3.8998 | 1.0 | standard |
| 6.91715 | 0.160991 | standard |
| 6.93788 | 0.174118 | standard |
| 7.43545 | 0.0912083 | standard |
| 7.44032 | 0.10141 | standard |
| 7.45618 | 0.0832147 | standard |
| 7.46104 | 0.0953725 | standard |
| 7.51434 | 0.193812 | standard |
| 7.51925 | 0.171511 | standard |
| 3.8998 | 1.0 | standard |
| 6.91933 | 0.162347 | standard |
| 6.93589 | 0.172867 | standard |
| 7.43792 | 0.0909325 | standard |
| 7.44191 | 0.0994358 | standard |
| 7.45448 | 0.0848924 | standard |
| 7.45847 | 0.0942157 | standard |
| 7.51478 | 0.191228 | standard |
| 7.51877 | 0.173344 | standard |
| 3.8998 | 1.0 | standard |
| 6.92072 | 0.165479 | standard |
| 6.93451 | 0.169866 | standard |
| 7.4396 | 0.0899397 | standard |
| 7.44291 | 0.0971774 | standard |
| 7.45348 | 0.0879025 | standard |
| 7.45669 | 0.095434 | standard |
| 7.51507 | 0.18987 | standard |
| 7.51838 | 0.175039 | standard |
| 3.8998 | 1.0 | standard |
| 6.92171 | 0.165798 | standard |
| 6.93351 | 0.169561 | standard |
| 7.44088 | 0.0902807 | standard |
| 7.44371 | 0.0966327 | standard |
| 7.45268 | 0.0883088 | standard |
| 7.45551 | 0.0945958 | standard |
| 7.51537 | 0.188912 | standard |
| 7.51819 | 0.176247 | standard |
| 3.8998 | 1.0 | standard |
| 6.92211 | 0.165908 | standard |
| 6.93322 | 0.169421 | standard |
| 7.44138 | 0.0904263 | standard |
| 7.444 | 0.096414 | standard |
| 7.45238 | 0.0886501 | standard |
| 7.45501 | 0.0944404 | standard |
| 7.51546 | 0.188547 | standard |
| 7.51809 | 0.176744 | standard |
| 3.8998 | 1.0 | standard |
| 6.9225 | 0.167695 | standard |
| 6.93282 | 0.167695 | standard |
| 7.44177 | 0.0898166 | standard |
| 7.4442 | 0.0954447 | standard |
| 7.45208 | 0.089388 | standard |
| 7.45462 | 0.0948065 | standard |
| 7.51546 | 0.187442 | standard |
| 7.518 | 0.176323 | standard |
| 3.8998 | 1.0 | standard |
| 6.9231 | 0.167705 | standard |
| 6.93222 | 0.167705 | standard |
| 7.44246 | 0.0902294 | standard |
| 7.4446 | 0.0953052 | standard |
| 7.45169 | 0.0904512 | standard |
| 7.45382 | 0.095138 | standard |
| 7.51566 | 0.188199 | standard |
| 7.5178 | 0.178427 | standard |
| 3.8998 | 1.0 | standard |
| 6.9233 | 0.167685 | standard |
| 6.93203 | 0.167685 | standard |
| 7.44276 | 0.0902229 | standard |
| 7.4448 | 0.095087 | standard |
| 7.45149 | 0.0904828 | standard |
| 7.45353 | 0.0948767 | standard |
| 7.51566 | 0.186413 | standard |
| 7.5178 | 0.177058 | standard |
| 3.8998 | 1.0 | standard |
| 6.9235 | 0.167671 | standard |
| 6.93183 | 0.167671 | standard |
| 7.44305 | 0.0913276 | standard |
| 7.445 | 0.0939351 | standard |
| 7.45129 | 0.0905984 | standard |
| 7.45323 | 0.0947205 | standard |
| 7.51576 | 0.186376 | standard |
| 7.5177 | 0.179639 | standard |
| 3.8998 | 1.0 | standard |
| 6.92389 | 0.167695 | standard |
| 6.93143 | 0.167695 | standard |
| 7.44345 | 0.0907623 | standard |
| 7.4453 | 0.0932308 | standard |
| 7.45098 | 0.091226 | standard |
| 7.45284 | 0.0927895 | standard |
| 7.51585 | 0.185308 | standard |
| 7.5176 | 0.181316 | standard |
| 3.8998 | 1.0 | standard |
| 6.92449 | 0.167702 | standard |
| 6.93084 | 0.167702 | standard |
| 7.44424 | 0.0919478 | standard |
| 7.4457 | 0.0940719 | standard |
| 7.45059 | 0.0924004 | standard |
| 7.45204 | 0.0936358 | standard |
| 7.51595 | 0.183567 | standard |
| 7.51751 | 0.180159 | standard |