Methyl 3-cyanobenzoate
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01961 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H3 | |
| Note 1 | 17?18 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Methyl 3-cyanobenzoate | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 13 | 14 | 15 | 16 | 17 | 18 | 19 | |
|---|---|---|---|---|---|---|---|
| 13 | 3.957 | -14.0 | -14.0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 3.957 | -14.0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 3.957 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.699 | 8.497 | 8.497 | 0 |
| 17 | 0 | 0 | 0 | 0 | 8.303 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 8.02 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 8.44 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.95743 | 1.0 | standard |
| 7.68486 | 0.082178 | standard |
| 7.69893 | 0.168782 | standard |
| 7.71311 | 0.0898399 | standard |
| 8.01296 | 0.175635 | standard |
| 8.02709 | 0.162194 | standard |
| 8.29564 | 0.169972 | standard |
| 8.30982 | 0.168052 | standard |
| 8.44035 | 0.333392 | standard |
| 3.95743 | 1.0 | standard |
| 7.44775 | 0.0345821 | standard |
| 7.65058 | 0.121518 | standard |
| 7.8511 | 0.196186 | standard |
| 7.95201 | 0.244065 | standard |
| 8.14731 | 0.102979 | standard |
| 8.21975 | 0.197897 | standard |
| 8.43849 | 0.413118 | standard |
| 3.95743 | 1.0 | standard |
| 7.5383 | 0.0454575 | standard |
| 7.67643 | 0.143848 | standard |
| 7.8138 | 0.15313 | standard |
| 7.96534 | 0.229557 | standard |
| 8.10313 | 0.103335 | standard |
| 8.24302 | 0.198885 | standard |
| 8.38037 | 0.149346 | standard |
| 8.44023 | 0.344422 | standard |
| 3.95743 | 1.0 | standard |
| 7.58157 | 0.0528532 | standard |
| 7.6861 | 0.154192 | standard |
| 7.79047 | 0.135001 | standard |
| 7.97582 | 0.218442 | standard |
| 8.08075 | 0.116921 | standard |
| 8.25556 | 0.194814 | standard |
| 8.35933 | 0.146207 | standard |
| 8.44033 | 0.337807 | standard |
| 3.95743 | 1.0 | standard |
| 7.59555 | 0.0556596 | standard |
| 7.68877 | 0.157144 | standard |
| 7.78183 | 0.129067 | standard |
| 7.97977 | 0.213253 | standard |
| 8.07335 | 0.121332 | standard |
| 8.26009 | 0.192226 | standard |
| 8.35265 | 0.146433 | standard |
| 8.44034 | 0.336553 | standard |
| 3.95743 | 1.0 | standard |
| 7.60665 | 0.058071 | standard |
| 7.69072 | 0.159353 | standard |
| 7.77469 | 0.124378 | standard |
| 7.98315 | 0.210061 | standard |
| 8.06751 | 0.125983 | standard |
| 8.26392 | 0.191095 | standard |
| 8.34747 | 0.148067 | standard |
| 8.44035 | 0.335827 | standard |
| 3.95743 | 1.0 | standard |
| 7.65472 | 0.0705212 | standard |
| 7.69706 | 0.16644 | standard |
| 7.73939 | 0.104083 | standard |
| 8.00007 | 0.191129 | standard |
| 8.04245 | 0.147845 | standard |
| 8.28226 | 0.181284 | standard |
| 8.32454 | 0.158399 | standard |
| 8.44035 | 0.333862 | standard |
| 3.95743 | 1.0 | standard |
| 7.66999 | 0.0756181 | standard |
| 7.69824 | 0.167885 | standard |
| 7.7265 | 0.0973928 | standard |
| 8.00632 | 0.183676 | standard |
| 8.03462 | 0.154701 | standard |
| 8.28885 | 0.176347 | standard |
| 8.31711 | 0.162298 | standard |
| 8.44035 | 0.333552 | standard |
| 3.95743 | 1.0 | standard |
| 7.67742 | 0.0787571 | standard |
| 7.69864 | 0.167673 | standard |
| 7.71986 | 0.0944168 | standard |
| 8.00959 | 0.179946 | standard |
| 8.03081 | 0.158232 | standard |
| 8.29222 | 0.173696 | standard |
| 8.31344 | 0.164525 | standard |
| 8.44035 | 0.333484 | standard |
| 3.95743 | 1.0 | standard |
| 7.68188 | 0.080707 | standard |
| 7.69884 | 0.168075 | standard |
| 7.71579 | 0.0920629 | standard |
| 8.01157 | 0.177716 | standard |
| 8.02858 | 0.160231 | standard |
| 8.29425 | 0.171593 | standard |
| 8.31126 | 0.166461 | standard |
| 8.44035 | 0.333445 | standard |
| 3.95743 | 1.0 | standard |
| 7.68486 | 0.082178 | standard |
| 7.69893 | 0.168783 | standard |
| 7.71311 | 0.0898399 | standard |
| 8.01296 | 0.175635 | standard |
| 8.02709 | 0.162195 | standard |
| 8.29564 | 0.169972 | standard |
| 8.30982 | 0.168053 | standard |
| 8.44035 | 0.333393 | standard |
| 3.95743 | 1.0 | standard |
| 7.68694 | 0.08309 | standard |
| 7.69903 | 0.16843 | standard |
| 7.71113 | 0.0892819 | standard |
| 8.0139 | 0.174442 | standard |
| 8.02605 | 0.163259 | standard |
| 8.29663 | 0.169425 | standard |
| 8.30873 | 0.168589 | standard |
| 8.44035 | 0.333373 | standard |
| 3.95743 | 1.0 | standard |
| 7.68773 | 0.083272 | standard |
| 7.69903 | 0.168861 | standard |
| 7.71034 | 0.0886489 | standard |
| 8.01425 | 0.174246 | standard |
| 8.02565 | 0.163603 | standard |
| 8.29703 | 0.168988 | standard |
| 8.30833 | 0.168992 | standard |
| 8.44035 | 0.333364 | standard |
| 3.95743 | 1.0 | standard |
| 7.68843 | 0.084118 | standard |
| 7.69903 | 0.168917 | standard |
| 7.70964 | 0.0877849 | standard |
| 8.01465 | 0.172613 | standard |
| 8.02526 | 0.165355 | standard |
| 8.29743 | 0.169006 | standard |
| 8.30804 | 0.169009 | standard |
| 8.44035 | 0.333414 | standard |
| 3.95743 | 1.0 | standard |
| 7.68962 | 0.0841449 | standard |
| 7.69913 | 0.168904 | standard |
| 7.70855 | 0.087573 | standard |
| 8.01524 | 0.172078 | standard |
| 8.02466 | 0.165754 | standard |
| 8.29792 | 0.168826 | standard |
| 8.30744 | 0.168953 | standard |
| 8.44035 | 0.333271 | standard |
| 3.95743 | 1.0 | standard |
| 7.69021 | 0.084967 | standard |
| 7.69913 | 0.168868 | standard |
| 7.70806 | 0.086897 | standard |
| 8.01544 | 0.170882 | standard |
| 8.02436 | 0.16699 | standard |
| 8.29822 | 0.168989 | standard |
| 8.30714 | 0.168991 | standard |
| 8.44035 | 0.33338 | standard |
| 3.95743 | 1.0 | standard |
| 7.69061 | 0.084988 | standard |
| 7.69913 | 0.168943 | standard |
| 7.70756 | 0.086874 | standard |
| 8.01564 | 0.17076 | standard |
| 8.02417 | 0.167131 | standard |
| 8.29842 | 0.168959 | standard |
| 8.30695 | 0.168961 | standard |
| 8.44035 | 0.333376 | standard |
| 3.95743 | 1.0 | standard |
| 7.69259 | 0.085477 | standard |
| 7.69913 | 0.168935 | standard |
| 7.70568 | 0.0863229 | standard |
| 8.01663 | 0.169784 | standard |
| 8.02317 | 0.168109 | standard |
| 8.29941 | 0.168954 | standard |
| 8.30595 | 0.168955 | standard |
| 8.44035 | 0.333354 | standard |