3-Methoxybenzamide
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01788 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10) | |
| Note 1 | 16?17 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-Methoxybenzamide | Solute | 100mM |
| methanol | Solvent | 100% |
| TMS | Reference | 0.05mM |
Spin System Matrix
| 12 | 13 | 14 | 16 | 15 | 17 | 18 | |
|---|---|---|---|---|---|---|---|
| 12 | 3.843 | -11.5 | -11.5 | 0 | 0 | 0 | 0 |
| 13 | 0 | 3.843 | -11.5 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 3.843 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.107 | 7.909 | 1.745 | 2.167 |
| 15 | 0 | 0 | 0 | 0 | 7.371 | 8.512 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 7.443 | 1.941 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 7.435 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.84277 | 1.0 | standard |
| 7.09514 | 0.0605114 | standard |
| 7.09862 | 0.0964807 | standard |
| 7.10221 | 0.0638013 | standard |
| 7.11072 | 0.0708274 | standard |
| 7.11427 | 0.10555 | standard |
| 7.11772 | 0.0680682 | standard |
| 7.35387 | 0.0583985 | standard |
| 7.36997 | 0.129244 | standard |
| 7.38617 | 0.0787517 | standard |
| 7.43395 | 0.301445 | standard |
| 7.43694 | 0.295641 | standard |
| 7.44918 | 0.0693745 | standard |
| 7.45254 | 0.0857143 | standard |
| -0.9701 | 1.125e-06 | standard |
| 3.84277 | 1.0 | standard |
| 6.92533 | 0.0233201 | standard |
| 6.95082 | 0.0238551 | standard |
| 7.05383 | 0.07888 | standard |
| 7.2151 | 0.147619 | standard |
| 7.35358 | 0.357764 | standard |
| 7.39364 | 0.409129 | standard |
| 7.47686 | 0.312039 | standard |
| 3.84277 | 1.0 | standard |
| 6.99308 | 0.0307393 | standard |
| 7.08509 | 0.080095 | standard |
| 7.1485 | 0.0972771 | standard |
| 7.188 | 0.112537 | standard |
| 7.35969 | 0.25338 | standard |
| 7.40634 | 0.343075 | standard |
| 7.45372 | 0.416149 | standard |
| 3.84277 | 1.0 | standard |
| 7.02447 | 0.035981 | standard |
| 7.06508 | 0.0571601 | standard |
| 7.09906 | 0.071158 | standard |
| 7.13947 | 0.10507 | standard |
| 7.16951 | 0.0895434 | standard |
| 7.25036 | 0.0479644 | standard |
| 7.36294 | 0.202612 | standard |
| 7.41373 | 0.32546 | standard |
| 7.44335 | 0.466024 | standard |
| 3.84277 | 1.0 | standard |
| 7.03447 | 0.037792 | standard |
| 7.06732 | 0.059142 | standard |
| 7.08998 | 0.0631812 | standard |
| 7.10416 | 0.0683115 | standard |
| 7.13732 | 0.109342 | standard |
| 7.16349 | 0.0842997 | standard |
| 7.26489 | 0.042626 | standard |
| 7.28746 | 0.0244651 | standard |
| 7.3642 | 0.187492 | standard |
| 7.41687 | 0.329712 | standard |
| 7.4399 | 0.465239 | standard |
| 3.84277 | 1.0 | standard |
| 7.04249 | 0.0400321 | standard |
| 7.06958 | 0.063396 | standard |
| 7.09008 | 0.0615826 | standard |
| 7.10724 | 0.0676538 | standard |
| 7.13546 | 0.112281 | standard |
| 7.15841 | 0.0818627 | standard |
| 7.22825 | 0.0120631 | standard |
| 7.27592 | 0.0424361 | standard |
| 7.29579 | 0.0238031 | standard |
| 7.36528 | 0.175718 | standard |
| 7.4199 | 0.342198 | standard |
| 7.43725 | 0.442522 | standard |
| 3.84277 | 1.0 | standard |
| 7.07662 | 0.0523942 | standard |
| 7.08653 | 0.0880685 | standard |
| 7.09618 | 0.061194 | standard |
| 7.11346 | 0.0689867 | standard |
| 7.12397 | 0.113266 | standard |
| 7.13376 | 0.0727481 | standard |
| 7.32498 | 0.0486074 | standard |
| 7.36958 | 0.13238 | standard |
| 7.40766 | 0.139597 | standard |
| 7.42658 | 0.300594 | standard |
| 7.43563 | 0.324387 | standard |
| 7.46063 | 0.0609206 | standard |
| 7.47069 | 0.0568022 | standard |
| 3.84277 | 1.0 | standard |
| 7.08708 | 0.0570945 | standard |
| 7.09318 | 0.0929633 | standard |
| 7.09935 | 0.0622 | standard |
| 7.11258 | 0.0707495 | standard |
| 7.11888 | 0.108995 | standard |
| 7.12495 | 0.06951 | standard |
| 7.3409 | 0.0518271 | standard |
| 7.37026 | 0.119505 | standard |
| 7.39634 | 0.0969 | standard |
| 7.43032 | 0.293043 | standard |
| 7.43587 | 0.314086 | standard |
| 7.454 | 0.0655846 | standard |
| 7.46018 | 0.0727521 | standard |
| 3.84277 | 1.0 | standard |
| 7.09219 | 0.0594719 | standard |
| 7.0966 | 0.0955687 | standard |
| 7.101 | 0.0635743 | standard |
| 7.11148 | 0.070727 | standard |
| 7.11606 | 0.107357 | standard |
| 7.12037 | 0.0688212 | standard |
| 7.34901 | 0.053534 | standard |
| 7.37003 | 0.118134 | standard |
| 7.39019 | 0.083309 | standard |
| 7.43247 | 0.294012 | standard |
| 7.43641 | 0.305865 | standard |
| 7.45093 | 0.0679624 | standard |
| 7.45531 | 0.0810182 | standard |
| 3.84277 | 1.0 | standard |
| 7.09514 | 0.0604988 | standard |
| 7.09862 | 0.0964727 | standard |
| 7.10221 | 0.0637882 | standard |
| 7.11072 | 0.0708105 | standard |
| 7.11427 | 0.105536 | standard |
| 7.11772 | 0.0680514 | standard |
| 7.35387 | 0.0583995 | standard |
| 7.36997 | 0.129248 | standard |
| 7.38604 | 0.0790859 | standard |
| 7.43395 | 0.301384 | standard |
| 7.43695 | 0.295586 | standard |
| 7.44917 | 0.0693605 | standard |
| 7.45254 | 0.0857092 | standard |
| 3.84277 | 1.0 | standard |
| 7.09717 | 0.0616 | standard |
| 7.10001 | 0.0975349 | standard |
| 7.10295 | 0.0648053 | standard |
| 7.11017 | 0.0707382 | standard |
| 7.11308 | 0.103725 | standard |
| 7.11589 | 0.0679535 | standard |
| 7.35682 | 0.0657705 | standard |
| 7.37018 | 0.144514 | standard |
| 7.38337 | 0.0839674 | standard |
| 7.43465 | 0.302452 | standard |
| 7.43742 | 0.290589 | standard |
| 7.4481 | 0.0704738 | standard |
| 7.45078 | 0.0892201 | standard |
| 3.84277 | 1.0 | standard |
| 7.10094 | 0.0980396 | standard |
| 7.1035 | 0.0653171 | standard |
| 7.10972 | 0.0704089 | standard |
| 7.11219 | 0.10427 | standard |
| 7.11456 | 0.0675639 | standard |
| 7.35876 | 0.071162 | standard |
| 7.37034 | 0.151634 | standard |
| 7.38167 | 0.088828 | standard |
| 7.43517 | 0.289021 | standard |
| 7.4376 | 0.279161 | standard |
| 7.44727 | 0.0702216 | standard |
| 7.44961 | 0.090866 | standard |
| 3.84277 | 1.0 | standard |
| 7.10134 | 0.0981683 | standard |
| 7.10372 | 0.065541 | standard |
| 7.10967 | 0.071347 | standard |
| 7.11183 | 0.102606 | standard |
| 7.11412 | 0.0670498 | standard |
| 7.35956 | 0.0721221 | standard |
| 7.37036 | 0.154359 | standard |
| 7.38101 | 0.0901335 | standard |
| 7.43537 | 0.274967 | standard |
| 7.43762 | 0.269774 | standard |
| 7.44698 | 0.0705931 | standard |
| 7.44912 | 0.0918731 | standard |
| 3.84277 | 1.0 | standard |
| 7.09968 | 0.0632295 | standard |
| 7.10175 | 0.0988814 | standard |
| 7.10371 | 0.067728 | standard |
| 7.10942 | 0.0709108 | standard |
| 7.11149 | 0.103086 | standard |
| 7.11367 | 0.0664747 | standard |
| 7.36026 | 0.0746768 | standard |
| 7.37041 | 0.156504 | standard |
| 7.38035 | 0.0914948 | standard |
| 7.43541 | 0.257859 | standard |
| 7.4374 | 0.254902 | standard |
| 7.44664 | 0.0699472 | standard |
| 7.44873 | 0.0923379 | standard |
| 3.84277 | 1.0 | standard |
| 7.10048 | 0.0642321 | standard |
| 7.10224 | 0.0987278 | standard |
| 7.10412 | 0.0671669 | standard |
| 7.10922 | 0.0708224 | standard |
| 7.11099 | 0.101452 | standard |
| 7.1129 | 0.0662246 | standard |
| 7.36141 | 0.0758988 | standard |
| 7.37045 | 0.158076 | standard |
| 7.37941 | 0.092485 | standard |
| 7.43513 | 0.225452 | standard |
| 7.43707 | 0.249482 | standard |
| 7.44625 | 0.0705654 | standard |
| 7.44805 | 0.0939461 | standard |
| 3.84277 | 1.0 | standard |
| 7.10081 | 0.0639941 | standard |
| 7.10253 | 0.0983839 | standard |
| 7.10435 | 0.0670668 | standard |
| 7.1091 | 0.0707696 | standard |
| 7.1108 | 0.101389 | standard |
| 7.3619 | 0.0767701 | standard |
| 7.37046 | 0.159732 | standard |
| 7.37896 | 0.0930903 | standard |
| 7.4351 | 0.216939 | standard |
| 7.43711 | 0.242761 | standard |
| 7.44604 | 0.0704183 | standard |
| 7.44775 | 0.0942888 | standard |
| 3.84277 | 1.0 | standard |
| 7.10108 | 0.0640079 | standard |
| 7.10273 | 0.098115 | standard |
| 7.10447 | 0.0670972 | standard |
| 7.11055 | 0.10257 | standard |
| 7.11221 | 0.0666135 | standard |
| 7.3623 | 0.0774523 | standard |
| 7.3705 | 0.158977 | standard |
| 7.37856 | 0.0927666 | standard |
| 7.43511 | 0.214669 | standard |
| 7.43712 | 0.231064 | standard |
| 7.43885 | 0.152131 | standard |
| 7.44602 | 0.0722359 | standard |
| 7.44744 | 0.0950452 | standard |
| 3.84277 | 1.0 | standard |
| 7.10307 | 0.100135 | standard |
| 7.1047 | 0.0669403 | standard |
| 7.10872 | 0.0694219 | standard |
| 7.11026 | 0.100653 | standard |
| 7.36304 | 0.0783652 | standard |
| 7.37051 | 0.16036 | standard |
| 7.37787 | 0.0928059 | standard |
| 7.43511 | 0.206924 | standard |
| 7.43709 | 0.191614 | standard |
| 7.4393 | 0.13786 | standard |
| 7.44564 | 0.0709105 | standard |
| 7.44706 | 0.0951992 | standard |
| 3.84277 | 1.0 | standard |
| 7.10238 | 0.0647253 | standard |
| 7.10368 | 0.100325 | standard |
| 7.10837 | 0.068217 | standard |
| 7.10971 | 0.100423 | standard |
| 7.11101 | 0.0652089 | standard |
| 7.36423 | 0.0793085 | standard |
| 7.37054 | 0.156037 | standard |
| 7.37682 | 0.0928625 | standard |
| 7.43515 | 0.201912 | standard |
| 7.43665 | 0.155015 | standard |
| 7.43849 | 0.109611 | standard |
| 7.43985 | 0.1248 | standard |
| 7.44534 | 0.0720444 | standard |
| 7.44637 | 0.0967895 | standard |