M-toluic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.01514 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10) | |
| Note 1 | 15?16 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| m-toluic acid | Solute | Saturated1 |
| CDCl3 | Solvent | 100% |
| TMS | Reference | 0.5% |
Spin System Matrix
| 11 | 12 | 13 | 15 | 14 | 16 | 17 | |
|---|---|---|---|---|---|---|---|
| 11 | 2.425 | -14.9 | -14.9 | 0 | 0 | 0 | 0 |
| 12 | 0 | 2.425 | -14.9 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 2.425 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.426 | 7.382 | 0 | 1.764 |
| 14 | 0 | 0 | 0 | 0 | 7.367 | 8.177 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 7.928 | 2.078 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 7.941 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.4253 | 1.0 | standard |
| 7.34666 | 0.0522942 | standard |
| 7.36504 | 0.142539 | standard |
| 7.38414 | 0.110726 | standard |
| 7.41668 | 0.140953 | standard |
| 7.42021 | 0.140479 | standard |
| 7.43652 | 0.0823858 | standard |
| 7.91541 | 0.0935534 | standard |
| 7.91995 | 0.125137 | standard |
| 7.93894 | 0.329558 | standard |
| 2.4253 | 1.0 | standard |
| 7.1118 | 0.0159521 | standard |
| 7.29133 | 0.105539 | standard |
| 7.44446 | 0.342123 | standard |
| 7.72973 | 0.0404961 | standard |
| 7.94844 | 0.271254 | standard |
| 2.4253 | 1.0 | standard |
| 7.20176 | 0.0201421 | standard |
| 7.32376 | 0.110814 | standard |
| 7.37874 | 0.168087 | standard |
| 7.42978 | 0.336026 | standard |
| 7.78726 | 0.0287491 | standard |
| 7.91521 | 0.225359 | standard |
| 7.94796 | 0.27058 | standard |
| 2.4253 | 1.0 | standard |
| 7.24595 | 0.024013 | standard |
| 7.33783 | 0.11147 | standard |
| 7.42148 | 0.335401 | standard |
| 7.81483 | 0.0227151 | standard |
| 7.89401 | 0.141026 | standard |
| 7.91862 | 0.194454 | standard |
| 7.9467 | 0.274117 | standard |
| 2.4253 | 1.0 | standard |
| 7.26043 | 0.025802 | standard |
| 7.28766 | 0.0152841 | standard |
| 7.34218 | 0.111167 | standard |
| 7.41817 | 0.337863 | standard |
| 7.46768 | 0.0421091 | standard |
| 7.82376 | 0.0203673 | standard |
| 7.89674 | 0.14056 | standard |
| 7.92267 | 0.180269 | standard |
| 7.94605 | 0.277071 | standard |
| 2.4253 | 1.0 | standard |
| 7.27199 | 0.0274324 | standard |
| 7.29619 | 0.0157801 | standard |
| 7.3456 | 0.11073 | standard |
| 7.4153 | 0.341754 | standard |
| 7.46481 | 0.0408651 | standard |
| 7.83075 | 0.018208 | standard |
| 7.89921 | 0.139224 | standard |
| 7.94551 | 0.278669 | standard |
| 2.4253 | 1.0 | standard |
| 7.32212 | 0.039082 | standard |
| 7.36026 | 0.109456 | standard |
| 7.40064 | 0.153632 | standard |
| 7.41182 | 0.18686 | standard |
| 7.45034 | 0.0574879 | standard |
| 7.91345 | 0.135119 | standard |
| 7.94265 | 0.319787 | standard |
| 2.4253 | 1.0 | standard |
| 7.3384 | 0.0432801 | standard |
| 7.36432 | 0.125378 | standard |
| 7.38878 | 0.10923 | standard |
| 7.41441 | 0.152108 | standard |
| 7.41868 | 0.151493 | standard |
| 7.44094 | 0.0764963 | standard |
| 7.91184 | 0.0929239 | standard |
| 7.91764 | 0.129671 | standard |
| 7.94101 | 0.355626 | standard |
| 2.4253 | 1.0 | standard |
| 7.34666 | 0.0522909 | standard |
| 7.36504 | 0.142534 | standard |
| 7.38414 | 0.110736 | standard |
| 7.41668 | 0.140981 | standard |
| 7.42021 | 0.140508 | standard |
| 7.43652 | 0.082389 | standard |
| 7.91541 | 0.0935653 | standard |
| 7.91995 | 0.125147 | standard |
| 7.93894 | 0.329627 | standard |
| 2.4253 | 1.0 | standard |
| 7.35078 | 0.0627948 | standard |
| 7.36567 | 0.151511 | standard |
| 7.38114 | 0.108747 | standard |
| 7.41839 | 0.134971 | standard |
| 7.42118 | 0.135044 | standard |
| 7.43335 | 0.0852317 | standard |
| 7.43564 | 0.0846782 | standard |
| 7.91768 | 0.0929785 | standard |
| 7.92146 | 0.120529 | standard |
| 7.93758 | 0.287148 | standard |
| 7.94075 | 0.227027 | standard |
| 2.4253 | 1.0 | standard |
| 7.35348 | 0.0686922 | standard |
| 7.36605 | 0.151173 | standard |
| 7.379 | 0.104451 | standard |
| 7.41951 | 0.129694 | standard |
| 7.42194 | 0.130095 | standard |
| 7.43193 | 0.0899241 | standard |
| 7.43405 | 0.0888973 | standard |
| 7.9193 | 0.0927794 | standard |
| 7.92247 | 0.117253 | standard |
| 7.93611 | 0.187278 | standard |
| 7.93816 | 0.1978 | standard |
| 7.94104 | 0.207549 | standard |
| 2.4253 | 1.0 | standard |
| 7.35546 | 0.0721801 | standard |
| 7.36628 | 0.152478 | standard |
| 7.37737 | 0.102183 | standard |
| 7.42036 | 0.126293 | standard |
| 7.42247 | 0.12691 | standard |
| 7.43091 | 0.090873 | standard |
| 7.43301 | 0.0896895 | standard |
| 7.92045 | 0.093416 | standard |
| 7.92317 | 0.115434 | standard |
| 7.93221 | 0.088679 | standard |
| 7.93473 | 0.14778 | standard |
| 7.93878 | 0.168009 | standard |
| 7.94105 | 0.202451 | standard |
| 2.4253 | 1.0 | standard |
| 7.35625 | 0.0732991 | standard |
| 7.36633 | 0.151897 | standard |
| 7.37672 | 0.101022 | standard |
| 7.42076 | 0.125628 | standard |
| 7.42267 | 0.126296 | standard |
| 7.43062 | 0.0930934 | standard |
| 7.43247 | 0.0922417 | standard |
| 7.92093 | 0.0932375 | standard |
| 7.92347 | 0.114187 | standard |
| 7.93178 | 0.0891396 | standard |
| 7.93424 | 0.13949 | standard |
| 7.93892 | 0.160459 | standard |
| 7.9411 | 0.202043 | standard |
| 2.4253 | 1.0 | standard |
| 7.3569 | 0.0743738 | standard |
| 7.36642 | 0.152241 | standard |
| 7.37613 | 0.100089 | standard |
| 7.42103 | 0.12367 | standard |
| 7.42289 | 0.124436 | standard |
| 7.43024 | 0.093212 | standard |
| 7.4321 | 0.0919583 | standard |
| 7.92131 | 0.093183 | standard |
| 7.92373 | 0.11346 | standard |
| 7.93153 | 0.0900028 | standard |
| 7.93383 | 0.133552 | standard |
| 7.93908 | 0.156323 | standard |
| 7.9411 | 0.201411 | standard |
| 2.4253 | 1.0 | standard |
| 7.35804 | 0.075814 | standard |
| 7.36652 | 0.149297 | standard |
| 7.37519 | 0.0986574 | standard |
| 7.42161 | 0.121932 | standard |
| 7.42326 | 0.123006 | standard |
| 7.42978 | 0.0951959 | standard |
| 7.43142 | 0.0937681 | standard |
| 7.92204 | 0.0946467 | standard |
| 7.92412 | 0.112943 | standard |
| 7.93107 | 0.0912931 | standard |
| 7.93312 | 0.125993 | standard |
| 7.93928 | 0.150835 | standard |
| 7.94105 | 0.200424 | standard |
| 2.4253 | 1.0 | standard |
| 7.35848 | 0.0761785 | standard |
| 7.36655 | 0.149867 | standard |
| 7.37479 | 0.0979733 | standard |
| 7.4218 | 0.12107 | standard |
| 7.42336 | 0.122193 | standard |
| 7.42957 | 0.0958347 | standard |
| 7.43113 | 0.0944061 | standard |
| 7.92233 | 0.0945846 | standard |
| 7.92433 | 0.1123 | standard |
| 7.93084 | 0.0914662 | standard |
| 7.93282 | 0.123173 | standard |
| 7.93938 | 0.148572 | standard |
| 7.94105 | 0.199808 | standard |
| 2.4253 | 1.0 | standard |
| 7.35893 | 0.076837 | standard |
| 7.36659 | 0.150388 | standard |
| 7.37439 | 0.0973864 | standard |
| 7.42204 | 0.120782 | standard |
| 7.42352 | 0.121436 | standard |
| 7.42942 | 0.0963983 | standard |
| 7.43089 | 0.0953474 | standard |
| 7.92257 | 0.0944808 | standard |
| 7.92448 | 0.111539 | standard |
| 7.93074 | 0.0926188 | standard |
| 7.93257 | 0.121723 | standard |
| 7.93947 | 0.147059 | standard |
| 7.94106 | 0.199108 | standard |
| 2.4253 | 1.0 | standard |
| 7.35967 | 0.0774422 | standard |
| 7.36663 | 0.147615 | standard |
| 7.37375 | 0.0960644 | standard |
| 7.42237 | 0.117836 | standard |
| 7.42379 | 0.119187 | standard |
| 7.42911 | 0.0973527 | standard |
| 7.43046 | 0.0960648 | standard |
| 7.92305 | 0.0950168 | standard |
| 7.92478 | 0.11088 | standard |
| 7.93045 | 0.0930105 | standard |
| 7.93217 | 0.118178 | standard |
| 7.9396 | 0.144554 | standard |
| 7.94105 | 0.199237 | standard |
| 2.4253 | 1.0 | standard |
| 7.36081 | 0.078964 | standard |
| 7.3667 | 0.147364 | standard |
| 7.37271 | 0.0947755 | standard |
| 7.42296 | 0.117244 | standard |
| 7.42409 | 0.118727 | standard |
| 7.42866 | 0.100573 | standard |
| 7.42972 | 0.0993579 | standard |
| 7.92378 | 0.0960626 | standard |
| 7.92523 | 0.110113 | standard |
| 7.93003 | 0.0947093 | standard |
| 7.93148 | 0.114282 | standard |
| 7.93986 | 0.141581 | standard |
| 7.94104 | 0.19912 | standard |