4-Hydroxybenzaldehyde
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.01065 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H | |
| Note 1 | 10,11?12,13 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-Hydroxybenzaldehyde | Solute | Saturated1 |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 10 | 12 | 13 | 11 | 14 | |
|---|---|---|---|---|---|
| 10 | 7.79 | 8.588 | 0 | 0.904 | 0 |
| 12 | 0 | 6.899 | 2.869 | 0 | 0 |
| 13 | 0 | 0 | 6.899 | 8.588 | 0 |
| 11 | 0 | 0 | 0 | 7.79 | 0 |
| 14 | 0 | 0 | 0 | 0 | 9.601 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| -0.881824 | 2.125e-06 | standard |
| 6.88892 | 0.770786 | standard |
| 6.90949 | 0.784095 | standard |
| 7.77939 | 0.784097 | standard |
| 7.79997 | 0.770788 | standard |
| 9.60093 | 1.0 | standard |
| -0.997574 | 0.000173125 | standard |
| 6.78318 | 0.609037 | standard |
| 6.99146 | 0.941526 | standard |
| 7.69743 | 0.941651 | standard |
| 7.90571 | 0.609253 | standard |
| 9.60093 | 1.0 | standard |
| -0.994995 | 7.7125e-05 | standard |
| 6.82486 | 0.664681 | standard |
| 6.96302 | 0.88785 | standard |
| 7.72585 | 0.88758 | standard |
| 7.86402 | 0.664593 | standard |
| 9.60093 | 1.0 | standard |
| -0.984482 | 4.3125e-05 | standard |
| 6.84461 | 0.69238 | standard |
| 6.94804 | 0.860391 | standard |
| 7.74084 | 0.860419 | standard |
| 7.84428 | 0.692992 | standard |
| 9.60093 | 1.0 | standard |
| -0.982399 | 3.4125e-05 | standard |
| 6.85099 | 0.70154 | standard |
| 6.94293 | 0.851298 | standard |
| 7.74596 | 0.851327 | standard |
| 7.8379 | 0.701576 | standard |
| 9.60093 | 1.0 | standard |
| -0.993408 | 2.8125e-05 | standard |
| 6.85609 | 0.709691 | standard |
| 6.93869 | 0.844419 | standard |
| 7.75019 | 0.844561 | standard |
| 7.83279 | 0.709722 | standard |
| 9.60093 | 1.0 | standard |
| -0.94689 | 7.125e-06 | standard |
| 6.87823 | 0.742035 | standard |
| 6.91953 | 0.810995 | standard |
| 7.76936 | 0.810958 | standard |
| 7.81072 | 0.742543 | standard |
| 9.60093 | 1.0 | standard |
| -0.828759 | 3.125e-06 | standard |
| 6.88538 | 0.754116 | standard |
| 6.91283 | 0.800894 | standard |
| 7.77605 | 0.800897 | standard |
| 7.80351 | 0.754119 | standard |
| 9.60093 | 1.0 | standard |
| -0.881328 | 2.125e-06 | standard |
| 6.88892 | 0.770874 | standard |
| 6.90949 | 0.784189 | standard |
| 7.77939 | 0.78419 | standard |
| 7.79997 | 0.770876 | standard |
| 9.60093 | 1.0 | standard |
| -0.375081 | 1.125e-06 | standard |
| 6.891 | 0.778813 | standard |
| 6.90749 | 0.78023 | standard |
| 7.78139 | 0.776301 | standard |
| 7.79789 | 0.778867 | standard |
| 9.60093 | 1.0 | standard |
| -0.65062 | 1.125e-06 | standard |
| 6.89244 | 0.777948 | standard |
| 6.90616 | 0.777183 | standard |
| 7.78272 | 0.777183 | standard |
| 7.79645 | 0.777948 | standard |
| 9.60093 | 1.0 | standard |
| -0.898189 | 1.125e-06 | standard |
| 6.89338 | 0.771331 | standard |
| 6.90521 | 0.771331 | standard |
| 7.78367 | 0.77395 | standard |
| 7.7955 | 0.775932 | standard |
| 9.60093 | 1.0 | standard |
| 6.89376 | 0.77787 | standard |
| 6.90483 | 0.77787 | standard |
| 7.78406 | 0.777846 | standard |
| 7.79512 | 0.774966 | standard |
| 9.60093 | 1.0 | standard |
| 6.89415 | 0.775022 | standard |
| 6.90444 | 0.775023 | standard |
| 7.78444 | 0.775023 | standard |
| 7.79474 | 0.775023 | standard |
| 9.60093 | 1.0 | standard |
| 6.89472 | 0.774179 | standard |
| 6.90387 | 0.77418 | standard |
| 7.78501 | 0.77418 | standard |
| 7.79417 | 0.77418 | standard |
| 9.60093 | 1.0 | standard |
| 6.89502 | 0.782189 | standard |
| 6.90369 | 0.7726 | standard |
| 7.7852 | 0.772367 | standard |
| 7.79398 | 0.772366 | standard |
| 9.60093 | 1.0 | standard |
| 6.8952 | 0.775796 | standard |
| 6.90339 | 0.783736 | standard |
| 7.78549 | 0.783736 | standard |
| 7.79369 | 0.775797 | standard |
| 9.60093 | 1.0 | standard |
| 6.89559 | 0.781652 | standard |
| 6.90312 | 0.775368 | standard |
| 7.78588 | 0.782084 | standard |
| 7.7933 | 0.782084 | standard |
| 9.60093 | 1.0 | standard |
| 6.89616 | 0.776481 | standard |
| 6.90255 | 0.773917 | standard |
| 7.78645 | 0.787076 | standard |
| 7.79272 | 0.776808 | standard |
| 9.60093 | 1.0 | standard |