2-[4-(Trifluoromethoxy)phenyl]acetic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02289 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H7F3O3/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14) | |
| Note 1 | 18,19?16,17 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-[4-(Trifluoromethoxy)phenyl]acetic acid | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 16 | 17 | 18 | 19 | 20 | 21 | |
|---|---|---|---|---|---|---|
| 16 | 7.334 | 1.5 | 8.258 | 0 | 0 | 0 |
| 17 | 0 | 7.334 | 0 | 8.258 | 0 | 0 |
| 18 | 0 | 0 | 7.276 | 1.5 | 0 | 0 |
| 19 | 0 | 0 | 0 | 7.276 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 3.536 | -14.0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 3.536 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.53628 | 1.0 | standard |
| 7.2689 | 0.366167 | standard |
| 7.28244 | 0.561441 | standard |
| 7.32835 | 0.560863 | standard |
| 7.34189 | 0.366661 | standard |
| 3.53628 | 0.5143 | standard |
| 7.30536 | 1.0 | standard |
| 3.53628 | 0.540933 | standard |
| 7.30536 | 1.0 | standard |
| 3.53628 | 0.598222 | standard |
| 7.30539 | 1.0 | standard |
| 3.53628 | 0.644519 | standard |
| 7.2091 | 0.0791113 | standard |
| 7.30537 | 1.0 | standard |
| 7.40187 | 0.079093 | standard |
| 3.53628 | 0.704167 | standard |
| 7.21575 | 0.0930154 | standard |
| 7.30539 | 1.0 | standard |
| 7.39498 | 0.0930772 | standard |
| 3.53628 | 1.0 | standard |
| 7.24947 | 0.223854 | standard |
| 7.29101 | 0.779252 | standard |
| 7.31979 | 0.778705 | standard |
| 7.36137 | 0.223598 | standard |
| 3.53628 | 1.0 | standard |
| 7.25977 | 0.284608 | standard |
| 7.28717 | 0.664795 | standard |
| 7.32366 | 0.664085 | standard |
| 7.35095 | 0.284575 | standard |
| 3.53628 | 1.0 | standard |
| 7.26451 | 0.322532 | standard |
| 7.28488 | 0.611728 | standard |
| 7.32584 | 0.610238 | standard |
| 7.34621 | 0.322283 | standard |
| 3.53628 | 1.0 | standard |
| 7.26715 | 0.347148 | standard |
| 7.28346 | 0.580818 | standard |
| 7.32726 | 0.578937 | standard |
| 7.34357 | 0.34849 | standard |
| 3.53628 | 1.0 | standard |
| 7.2689 | 0.366167 | standard |
| 7.28244 | 0.561444 | standard |
| 7.32835 | 0.560866 | standard |
| 7.34189 | 0.366661 | standard |
| 3.53628 | 1.0 | standard |
| 7.27007 | 0.378691 | standard |
| 7.28166 | 0.547771 | standard |
| 7.32913 | 0.546005 | standard |
| 7.34073 | 0.379875 | standard |
| 3.53628 | 1.0 | standard |
| 7.27055 | 0.386038 | standard |
| 7.28137 | 0.542206 | standard |
| 7.32943 | 0.543091 | standard |
| 7.34024 | 0.384482 | standard |
| 3.53628 | 1.0 | standard |
| 7.27094 | 0.390413 | standard |
| 7.28108 | 0.536783 | standard |
| 7.32972 | 0.537746 | standard |
| 7.33986 | 0.389442 | standard |
| 3.53628 | 1.0 | standard |
| 7.27155 | 0.397598 | standard |
| 7.28059 | 0.528983 | standard |
| 7.33014 | 0.528983 | standard |
| 7.33918 | 0.397598 | standard |
| 3.53628 | 1.0 | standard |
| 7.27184 | 0.401714 | standard |
| 7.28039 | 0.526493 | standard |
| 7.3304 | 0.524385 | standard |
| 7.33888 | 0.402054 | standard |
| 3.53628 | 1.0 | standard |
| 7.27214 | 0.405391 | standard |
| 7.2802 | 0.521424 | standard |
| 7.33053 | 0.521166 | standard |
| 7.33869 | 0.402818 | standard |
| 3.53628 | 1.0 | standard |
| 7.27317 | 0.417051 | standard |
| 7.27942 | 0.507709 | standard |
| 7.33141 | 0.510918 | standard |
| 7.33763 | 0.41578 | standard |