4-Methylbenzoic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04040 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10) | |
| Note 1 | large contaminant 3.53,3.64 | |
| Note 2 | 14,15?16,17 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-Methylbenzoic acid | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 11 | 12 | 13 | 14 | 15 | 16 | 17 | |
|---|---|---|---|---|---|---|---|
| 11 | 2.374 | -14.0 | -14.0 | 0 | 0 | 0 | 0 |
| 12 | 0 | 2.374 | -14.0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 2.374 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 7.298 | 1.5 | 7.409 | 0 |
| 15 | 0 | 0 | 0 | 0 | 7.298 | 0 | 7.409 |
| 16 | 0 | 0 | 0 | 0 | 0 | 7.764 | 1.5 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 7.764 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.37412 | 1.0 | standard |
| 7.29234 | 0.285376 | standard |
| 7.3045 | 0.287866 | standard |
| 7.75841 | 0.286384 | standard |
| 7.77068 | 0.283891 | standard |
| 2.37412 | 1.0 | standard |
| 7.18835 | 0.184866 | standard |
| 7.37364 | 0.389701 | standard |
| 7.68938 | 0.389799 | standard |
| 7.8746 | 0.184867 | standard |
| 2.37412 | 1.0 | standard |
| 7.22916 | 0.216157 | standard |
| 7.35194 | 0.354637 | standard |
| 7.711 | 0.354553 | standard |
| 7.83375 | 0.216272 | standard |
| 2.37412 | 1.0 | standard |
| 7.24807 | 0.233181 | standard |
| 7.33996 | 0.337998 | standard |
| 7.72303 | 0.338074 | standard |
| 7.81485 | 0.233188 | standard |
| 2.37412 | 1.0 | standard |
| 7.25411 | 0.238798 | standard |
| 7.33573 | 0.332488 | standard |
| 7.72722 | 0.332566 | standard |
| 7.80883 | 0.238875 | standard |
| 2.37412 | 1.0 | standard |
| 7.25893 | 0.243558 | standard |
| 7.33235 | 0.327985 | standard |
| 7.73067 | 0.328178 | standard |
| 7.80409 | 0.243387 | standard |
| 2.37412 | 1.0 | standard |
| 7.27946 | 0.264193 | standard |
| 7.31607 | 0.307823 | standard |
| 7.74684 | 0.307912 | standard |
| 7.78353 | 0.264306 | standard |
| 2.37412 | 1.0 | standard |
| 7.28596 | 0.272021 | standard |
| 7.31039 | 0.29965 | standard |
| 7.75253 | 0.299624 | standard |
| 7.77698 | 0.272319 | standard |
| 2.37412 | 1.0 | standard |
| 7.28921 | 0.279925 | standard |
| 7.30744 | 0.293164 | standard |
| 7.75547 | 0.292153 | standard |
| 7.77382 | 0.279118 | standard |
| 2.37412 | 1.0 | standard |
| 7.29107 | 0.283049 | standard |
| 7.30568 | 0.290211 | standard |
| 7.75724 | 0.28896 | standard |
| 7.77195 | 0.281813 | standard |
| 2.37412 | 1.0 | standard |
| 7.29234 | 0.285377 | standard |
| 7.3045 | 0.287867 | standard |
| 7.75841 | 0.286385 | standard |
| 7.77068 | 0.283892 | standard |
| 2.37412 | 1.0 | standard |
| 7.29323 | 0.286047 | standard |
| 7.30372 | 0.286078 | standard |
| 7.7593 | 0.287394 | standard |
| 7.7698 | 0.284701 | standard |
| 2.37412 | 1.0 | standard |
| 7.29351 | 0.284145 | standard |
| 7.30332 | 0.287191 | standard |
| 7.75959 | 0.285412 | standard |
| 7.7694 | 0.285925 | standard |
| 2.37412 | 1.0 | standard |
| 7.29391 | 0.286309 | standard |
| 7.30303 | 0.286536 | standard |
| 7.75988 | 0.284975 | standard |
| 7.76911 | 0.286607 | standard |
| 2.37412 | 1.0 | standard |
| 7.2944 | 0.287268 | standard |
| 7.30254 | 0.285268 | standard |
| 7.76048 | 0.286999 | standard |
| 7.76862 | 0.285094 | standard |
| 2.37412 | 1.0 | standard |
| 7.2946 | 0.28562 | standard |
| 7.30235 | 0.285738 | standard |
| 7.76068 | 0.288246 | standard |
| 7.76832 | 0.28574 | standard |
| 2.37412 | 1.0 | standard |
| 7.29479 | 0.286468 | standard |
| 7.30215 | 0.286314 | standard |
| 7.76087 | 0.286749 | standard |
| 7.76812 | 0.286379 | standard |
| 2.37412 | 1.0 | standard |
| 7.29568 | 0.287313 | standard |
| 7.30126 | 0.287313 | standard |
| 7.76166 | 0.287158 | standard |
| 7.76735 | 0.284746 | standard |