Phenylacetic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.01362 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Phenylacetic acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 11 | 12 | 13 | 14 | 15 | 16 | 17 | |
|---|---|---|---|---|---|---|---|
| 11 | 7.29 | 6.918 | 0 | 0 | 6.918 | 0 | 0 |
| 12 | 0 | 7.366 | 7.984 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 7.287 | 0 | 0 | 1.0 | 1.0 |
| 14 | 0 | 0 | 0 | 7.287 | 7.984 | 1.0 | 1.0 |
| 15 | 0 | 0 | 0 | 0 | 7.366 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 3.523 | -12.4 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 3.523 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.52273 | 1.00008 | standard |
| 7.27588 | 0.411728 | standard |
| 7.2953 | 0.659347 | standard |
| 7.30438 | 0.323603 | standard |
| 7.34988 | 0.488581 | standard |
| 7.36863 | 0.441951 | standard |
| 7.38677 | 0.193722 | standard |
| -0.995987 | 2.125e-06 | standard |
| 3.52231 | 0.427867 | standard |
| 7.32091 | 1.0 | standard |
| -0.910489 | 1.125e-06 | standard |
| 3.52246 | 0.488701 | standard |
| 7.32118 | 1.0 | standard |
| -0.982895 | 1.125e-06 | standard |
| 3.52252 | 0.580971 | standard |
| 7.3213 | 1.0 | standard |
| 7.50131 | 0.0184071 | standard |
| 3.52256 | 0.649637 | standard |
| 7.32121 | 1.0 | standard |
| 7.45409 | 0.0345383 | standard |
| 7.4839 | 0.02444 | standard |
| 3.52257 | 0.740491 | standard |
| 7.32053 | 1.0 | standard |
| 7.44447 | 0.0436463 | standard |
| 7.47036 | 0.0313364 | standard |
| 3.52269 | 1.0 | standard |
| 7.26384 | 0.275212 | standard |
| 7.30176 | 0.737531 | standard |
| 7.33903 | 0.614836 | standard |
| 7.37425 | 0.280428 | standard |
| 7.41172 | 0.100571 | standard |
| 3.52272 | 1.00002 | standard |
| 7.27193 | 0.363281 | standard |
| 7.29757 | 0.682934 | standard |
| 7.30775 | 0.378372 | standard |
| 7.34564 | 0.525211 | standard |
| 7.37049 | 0.388067 | standard |
| 7.39457 | 0.1545 | standard |
| 3.52273 | 1.00009 | standard |
| 7.27585 | 0.412335 | standard |
| 7.2953 | 0.659618 | standard |
| 7.3044 | 0.32403 | standard |
| 7.34988 | 0.48881 | standard |
| 7.36864 | 0.44197 | standard |
| 7.38678 | 0.193864 | standard |
| 3.5227 | 1.00001 | standard |
| 7.2781 | 0.446832 | standard |
| 7.29379 | 0.646513 | standard |
| 7.30191 | 0.293096 | standard |
| 7.35271 | 0.461353 | standard |
| 7.36772 | 0.471068 | standard |
| 7.38232 | 0.221184 | standard |
| 3.52269 | 1.0 | standard |
| 7.27956 | 0.47287 | standard |
| 7.29275 | 0.642286 | standard |
| 7.30012 | 0.273122 | standard |
| 7.35475 | 0.443752 | standard |
| 7.36716 | 0.4846 | standard |
| 7.37944 | 0.241892 | standard |
| 3.52269 | 1.00001 | standard |
| 7.28058 | 0.500878 | standard |
| 7.29195 | 0.645963 | standard |
| 7.29875 | 0.260113 | standard |
| 7.35622 | 0.42976 | standard |
| 7.36686 | 0.493216 | standard |
| 7.37742 | 0.255683 | standard |
| 3.52269 | 1.00001 | standard |
| 7.28097 | 0.520111 | standard |
| 7.29159 | 0.651608 | standard |
| 7.29819 | 0.254142 | standard |
| 7.35686 | 0.425474 | standard |
| 7.36675 | 0.498054 | standard |
| 7.37661 | 0.261771 | standard |
| 3.52268 | 1.00003 | standard |
| 7.28135 | 0.531843 | standard |
| 7.29129 | 0.655415 | standard |
| 7.29771 | 0.248769 | standard |
| 7.35737 | 0.418488 | standard |
| 7.36666 | 0.498454 | standard |
| 7.37593 | 0.266649 | standard |
| 3.5227 | 1.0 | standard |
| 7.28199 | 0.563002 | standard |
| 7.2907 | 0.674361 | standard |
| 7.29687 | 0.239503 | standard |
| 7.35828 | 0.412208 | standard |
| 7.36654 | 0.502739 | standard |
| 7.37479 | 0.274085 | standard |
| 3.52268 | 1.00005 | standard |
| 7.28231 | 0.578667 | standard |
| 7.28997 | 0.695755 | standard |
| 7.29651 | 0.236532 | standard |
| 7.35867 | 0.409605 | standard |
| 7.3665 | 0.507665 | standard |
| 7.37432 | 0.276438 | standard |
| 3.5227 | 1.00001 | standard |
| 7.28258 | 0.588537 | standard |
| 7.28984 | 0.71933 | standard |
| 7.29618 | 0.233233 | standard |
| 7.35905 | 0.40729 | standard |
| 7.3665 | 0.505903 | standard |
| 7.37389 | 0.279634 | standard |
| 3.5227 | 1.00002 | standard |
| 7.28308 | 0.59949 | standard |
| 7.28977 | 0.771004 | standard |
| 7.29562 | 0.227487 | standard |
| 7.35963 | 0.401509 | standard |
| 7.36639 | 0.511513 | standard |
| 7.37315 | 0.287333 | standard |
| 3.5227 | 1.00004 | standard |
| 7.28382 | 0.586667 | standard |
| 7.28959 | 0.849994 | standard |
| 7.29473 | 0.220813 | standard |
| 7.36061 | 0.395793 | standard |
| 7.36633 | 0.515076 | standard |
| 7.37202 | 0.299004 | standard |