O-toluic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01541 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10) | |
| Note 1 | no qm | |
| Note 2 | 16?17 | |
| Note 3 | 14?15 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| o-toluic acid | Solute | Saturated1 |
| CDCl3 | Solvent | 100% |
| TMS | Reference | 0.5% |
Spin System Matrix
| 11 | 12 | 13 | 16 | 14 | 15 | 17 | |
|---|---|---|---|---|---|---|---|
| 11 | 2.67 | -14.9 | -14.9 | 0 | 0 | 0 | 0 |
| 12 | 0 | 2.67 | -14.9 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 2.67 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.28 | 6.394 | 0 | 0 |
| 14 | 0 | 0 | 0 | 0 | 7.456 | 7.762 | 0 |
| 15 | 0 | 0 | 0 | 0 | 0 | 7.287 | 7.394 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 8.079 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.66959 | 1.0 | standard |
| 7.27292 | 0.227334 | standard |
| 7.28648 | 0.335596 | standard |
| 7.30215 | 0.101227 | standard |
| 7.44291 | 0.103625 | standard |
| 7.4565 | 0.129206 | standard |
| 7.47112 | 0.0764456 | standard |
| 8.07175 | 0.169572 | standard |
| 8.08646 | 0.16949 | standard |
| 2.66959 | 1.0 | standard |
| 7.075 | 0.0321491 | standard |
| 7.3796 | 0.414865 | standard |
| 7.67339 | 0.0269561 | standard |
| 8.00309 | 0.129022 | standard |
| 8.18103 | 0.0988933 | standard |
| 2.66959 | 1.0 | standard |
| 7.14027 | 0.0450171 | standard |
| 7.31498 | 0.283815 | standard |
| 7.37747 | 0.330938 | standard |
| 7.49297 | 0.0809772 | standard |
| 7.59846 | 0.030862 | standard |
| 8.02537 | 0.143026 | standard |
| 8.14428 | 0.120736 | standard |
| 2.66959 | 1.0 | standard |
| 7.18021 | 0.05592 | standard |
| 7.23727 | 0.119535 | standard |
| 7.27868 | 0.211118 | standard |
| 7.30841 | 0.267673 | standard |
| 7.36056 | 0.195071 | standard |
| 7.39333 | 0.213373 | standard |
| 7.47638 | 0.093926 | standard |
| 7.56072 | 0.0375393 | standard |
| 8.03684 | 0.158875 | standard |
| 8.12714 | 0.136195 | standard |
| 2.66959 | 1.0 | standard |
| 7.19326 | 0.0604871 | standard |
| 7.241 | 0.127375 | standard |
| 7.27982 | 0.212354 | standard |
| 7.3061 | 0.264406 | standard |
| 7.35418 | 0.17385 | standard |
| 7.39857 | 0.190809 | standard |
| 7.47165 | 0.0996453 | standard |
| 7.54819 | 0.040819 | standard |
| 8.04098 | 0.164832 | standard |
| 8.12158 | 0.142006 | standard |
| 2.66959 | 1.0 | standard |
| 7.20351 | 0.064461 | standard |
| 7.24462 | 0.13441 | standard |
| 7.28094 | 0.213699 | standard |
| 7.30422 | 0.261884 | standard |
| 7.3492 | 0.16203 | standard |
| 7.40262 | 0.17754 | standard |
| 7.46828 | 0.103909 | standard |
| 7.53824 | 0.043793 | standard |
| 8.0445 | 0.168473 | standard |
| 8.11719 | 0.146391 | standard |
| 2.66959 | 1.0 | standard |
| 7.24793 | 0.0912331 | standard |
| 7.26275 | 0.165521 | standard |
| 7.28705 | 0.242836 | standard |
| 7.29327 | 0.26248 | standard |
| 7.3222 | 0.124334 | standard |
| 7.42513 | 0.128695 | standard |
| 7.45874 | 0.12306 | standard |
| 7.49499 | 0.0611346 | standard |
| 8.06107 | 0.175005 | standard |
| 8.09785 | 0.161771 | standard |
| 2.66959 | 1.0 | standard |
| 7.26852 | 0.179241 | standard |
| 7.28844 | 0.307617 | standard |
| 7.31136 | 0.11194 | standard |
| 7.43464 | 0.11438 | standard |
| 7.45734 | 0.12769 | standard |
| 7.4815 | 0.0691498 | standard |
| 8.06693 | 0.172533 | standard |
| 8.09149 | 0.166061 | standard |
| 2.66959 | 1.0 | standard |
| 7.27125 | 0.19698 | standard |
| 7.28718 | 0.34677 | standard |
| 7.30565 | 0.105114 | standard |
| 7.43974 | 0.107575 | standard |
| 7.4567 | 0.128145 | standard |
| 7.47498 | 0.0735892 | standard |
| 8.06992 | 0.170294 | standard |
| 8.08836 | 0.168753 | standard |
| 2.66959 | 1.0 | standard |
| 7.27292 | 0.227324 | standard |
| 7.28648 | 0.335575 | standard |
| 7.30215 | 0.101218 | standard |
| 7.44291 | 0.103617 | standard |
| 7.4565 | 0.129183 | standard |
| 7.47112 | 0.0764456 | standard |
| 8.07175 | 0.169573 | standard |
| 8.08646 | 0.169491 | standard |
| 2.66959 | 1.0 | standard |
| 7.27445 | 0.242689 | standard |
| 7.28577 | 0.278591 | standard |
| 7.29978 | 0.0994019 | standard |
| 7.44504 | 0.101069 | standard |
| 7.45665 | 0.131383 | standard |
| 7.4686 | 0.0784589 | standard |
| 8.07297 | 0.170585 | standard |
| 8.08524 | 0.170562 | standard |
| 2.66959 | 1.0 | standard |
| 7.27551 | 0.22449 | standard |
| 7.28456 | 0.233585 | standard |
| 7.28694 | 0.221701 | standard |
| 7.298 | 0.0978843 | standard |
| 7.44662 | 0.0992324 | standard |
| 7.45651 | 0.130014 | standard |
| 7.46682 | 0.0798081 | standard |
| 8.07377 | 0.170623 | standard |
| 8.08436 | 0.17062 | standard |
| 2.66959 | 1.0 | standard |
| 7.27578 | 0.210884 | standard |
| 7.28417 | 0.221887 | standard |
| 7.28708 | 0.208387 | standard |
| 7.29731 | 0.0972012 | standard |
| 7.44732 | 0.0985656 | standard |
| 7.45659 | 0.132794 | standard |
| 7.46612 | 0.08074 | standard |
| 8.07416 | 0.171017 | standard |
| 8.08397 | 0.171008 | standard |
| 2.66959 | 1.0 | standard |
| 7.27598 | 0.200002 | standard |
| 7.28382 | 0.213136 | standard |
| 7.28718 | 0.198784 | standard |
| 7.29671 | 0.096582 | standard |
| 7.44781 | 0.0975815 | standard |
| 7.45654 | 0.132883 | standard |
| 7.46548 | 0.0811834 | standard |
| 8.07446 | 0.17111 | standard |
| 8.08367 | 0.171121 | standard |
| 2.66959 | 1.0 | standard |
| 7.27628 | 0.186906 | standard |
| 7.27866 | 0.134557 | standard |
| 7.28337 | 0.204757 | standard |
| 7.28726 | 0.188712 | standard |
| 7.29573 | 0.0955723 | standard |
| 7.4488 | 0.0967052 | standard |
| 7.4564 | 0.129961 | standard |
| 7.46444 | 0.0823083 | standard |
| 8.07496 | 0.171171 | standard |
| 8.08318 | 0.17117 | standard |
| 2.66959 | 1.0 | standard |
| 7.27645 | 0.183089 | standard |
| 7.27931 | 0.129561 | standard |
| 7.28315 | 0.202945 | standard |
| 7.28728 | 0.184913 | standard |
| 7.29533 | 0.0949244 | standard |
| 7.4492 | 0.0961666 | standard |
| 7.4564 | 0.130604 | standard |
| 7.46405 | 0.0827256 | standard |
| 8.07515 | 0.171147 | standard |
| 8.08298 | 0.171147 | standard |
| 2.66959 | 1.0 | standard |
| 7.27664 | 0.180836 | standard |
| 7.27979 | 0.128663 | standard |
| 7.28299 | 0.201671 | standard |
| 7.28734 | 0.183713 | standard |
| 7.29493 | 0.0944582 | standard |
| 7.44949 | 0.0955129 | standard |
| 7.45653 | 0.136039 | standard |
| 7.46365 | 0.0830466 | standard |
| 8.07535 | 0.171177 | standard |
| 8.08278 | 0.171176 | standard |
| 2.66959 | 1.0 | standard |
| 7.27692 | 0.178872 | standard |
| 7.28067 | 0.135325 | standard |
| 7.28271 | 0.202551 | standard |
| 7.28735 | 0.179705 | standard |
| 7.29424 | 0.0938765 | standard |
| 7.45009 | 0.0941798 | standard |
| 7.4564 | 0.130792 | standard |
| 7.46296 | 0.0843451 | standard |
| 8.07565 | 0.171249 | standard |
| 8.08238 | 0.17125 | standard |
| 2.66959 | 1.0 | standard |
| 7.27741 | 0.176408 | standard |
| 7.28209 | 0.238893 | standard |
| 7.28736 | 0.173924 | standard |
| 7.29325 | 0.0927888 | standard |
| 7.45108 | 0.0934002 | standard |
| 7.45647 | 0.135591 | standard |
| 7.46197 | 0.0858491 | standard |
| 8.07624 | 0.171335 | standard |
| 8.08189 | 0.171328 | standard |