Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

3-Methoxybenzamide

Simulation outputs:

InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10) 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
Show/Hide Spin System Matrix

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
1.0 standard
0.0605114 standard
0.0964807 standard
0.0638013 standard
0.0708274 standard
0.10555 standard
0.0680682 standard
0.0583985 standard
0.129244 standard
0.0787517 standard
0.301445 standard
0.295641 standard
0.0693745 standard
0.0857143 standard
1.125e-06 standard
1.0 standard
0.0233201 standard
0.0238551 standard
0.07888 standard
0.147619 standard
0.357764 standard
0.409129 standard
0.312039 standard
1.0 standard
0.0307393 standard
0.080095 standard
0.0972771 standard
0.112537 standard
0.25338 standard
0.343075 standard
0.416149 standard
1.0 standard
0.035981 standard
0.0571601 standard
0.071158 standard
0.10507 standard
0.0895434 standard
0.0479644 standard
0.202612 standard
0.32546 standard
0.466024 standard
1.0 standard
0.037792 standard
0.059142 standard
0.0631812 standard
0.0683115 standard
0.109342 standard
0.0842997 standard
0.042626 standard
0.0244651 standard
0.187492 standard
0.329712 standard
0.465239 standard
1.0 standard
0.0400321 standard
0.063396 standard
0.0615826 standard
0.0676538 standard
0.112281 standard
0.0818627 standard
0.0120631 standard
0.0424361 standard
0.0238031 standard
0.175718 standard
0.342198 standard
0.442522 standard
1.0 standard
0.0523942 standard
0.0880685 standard
0.061194 standard
0.0689867 standard
0.113266 standard
0.0727481 standard
0.0486074 standard
0.13238 standard
0.139597 standard
0.300594 standard
0.324387 standard
0.0609206 standard
0.0568022 standard
1.0 standard
0.0570945 standard
0.0929633 standard
0.0622 standard
0.0707495 standard
0.108995 standard
0.06951 standard
0.0518271 standard
0.119505 standard
0.0969 standard
0.293043 standard
0.314086 standard
0.0655846 standard
0.0727521 standard
1.0 standard
0.0594719 standard
0.0955687 standard
0.0635743 standard
0.070727 standard
0.107357 standard
0.0688212 standard
0.053534 standard
0.118134 standard
0.083309 standard
0.294012 standard
0.305865 standard
0.0679624 standard
0.0810182 standard
1.0 standard
0.0604988 standard
0.0964727 standard
0.0637882 standard
0.0708105 standard
0.105536 standard
0.0680514 standard
0.0583995 standard
0.129248 standard
0.0790859 standard
0.301384 standard
0.295586 standard
0.0693605 standard
0.0857092 standard
1.0 standard
0.0616 standard
0.0975349 standard
0.0648053 standard
0.0707382 standard
0.103725 standard
0.0679535 standard
0.0657705 standard
0.144514 standard
0.0839674 standard
0.302452 standard
0.290589 standard
0.0704738 standard
0.0892201 standard
1.0 standard
0.0980396 standard
0.0653171 standard
0.0704089 standard
0.10427 standard
0.0675639 standard
0.071162 standard
0.151634 standard
0.088828 standard
0.289021 standard
0.279161 standard
0.0702216 standard
0.090866 standard
1.0 standard
0.0981683 standard
0.065541 standard
0.071347 standard
0.102606 standard
0.0670498 standard
0.0721221 standard
0.154359 standard
0.0901335 standard
0.274967 standard
0.269774 standard
0.0705931 standard
0.0918731 standard
1.0 standard
0.0632295 standard
0.0988814 standard
0.067728 standard
0.0709108 standard
0.103086 standard
0.0664747 standard
0.0746768 standard
0.156504 standard
0.0914948 standard
0.257859 standard
0.254902 standard
0.0699472 standard
0.0923379 standard
1.0 standard
0.0642321 standard
0.0987278 standard
0.0671669 standard
0.0708224 standard
0.101452 standard
0.0662246 standard
0.0758988 standard
0.158076 standard
0.092485 standard
0.225452 standard
0.249482 standard
0.0705654 standard
0.0939461 standard
1.0 standard
0.0639941 standard
0.0983839 standard
0.0670668 standard
0.0707696 standard
0.101389 standard
0.0767701 standard
0.159732 standard
0.0930903 standard
0.216939 standard
0.242761 standard
0.0704183 standard
0.0942888 standard
1.0 standard
0.0640079 standard
0.098115 standard
0.0670972 standard
0.10257 standard
0.0666135 standard
0.0774523 standard
0.158977 standard
0.0927666 standard
0.214669 standard
0.231064 standard
0.152131 standard
0.0722359 standard
0.0950452 standard
1.0 standard
0.100135 standard
0.0669403 standard
0.0694219 standard
0.100653 standard
0.0783652 standard
0.16036 standard
0.0928059 standard
0.206924 standard
0.191614 standard
0.13786 standard
0.0709105 standard
0.0951992 standard
1.0 standard
0.0647253 standard
0.100325 standard
0.068217 standard
0.100423 standard
0.0652089 standard
0.0793085 standard
0.156037 standard
0.0928625 standard
0.201912 standard
0.155015 standard
0.109611 standard
0.1248 standard
0.0720444 standard
0.0967895 standard
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