4-(Phenoxymethyl)benzoic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01800 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C14H12O3/c15-14(16)12-8-6-11(7-9-12)10-17-13-4-2-1-3-5-13/h1-9H,10H2,(H,15,16) | |
| Note 1 | 23,24?25,26 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-(Phenoxymethyl)benzoic acid | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 18 | 7.059 | 8.086 | 8.086 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 7.373 | 1.5 | 8.086 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 7.373 | 0 | 8.086 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 7.087 | 1.5 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 7.087 | 0 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 7.54 | 1.5 | 8.084 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 7.54 | 0 | 8.084 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.872 | 1.5 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.872 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.235 | -14.0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.235 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 5.23554 | 1.0 | standard |
| 7.04481 | 0.120659 | standard |
| 7.05829 | 0.253013 | standard |
| 7.0718 | 0.161782 | standard |
| 7.08032 | 0.413234 | standard |
| 7.09365 | 0.447658 | standard |
| 7.35946 | 0.237133 | standard |
| 7.37286 | 0.422129 | standard |
| 7.38627 | 0.198447 | standard |
| 7.53276 | 0.409225 | standard |
| 7.54613 | 0.442789 | standard |
| 7.86504 | 0.444927 | standard |
| 7.87829 | 0.411186 | standard |