Methyl 2-cyanobenzoate
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03610 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H7NO2/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-5H,1H3 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Methyl 2-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 | 3.991 | -14.0 | -14.0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 3.991 | -14.0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 3.991 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.8 | 9.362 | 8.158 | 0 |
| 17 | 0 | 0 | 0 | 0 | 7.825 | 0 | 8.242 |
| 18 | 0 | 0 | 0 | 0 | 0 | 7.96 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 8.182 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.99066 | 1.0 | standard |
| 7.78327 | 0.0426767 | standard |
| 7.7986 | 0.120171 | standard |
| 7.81231 | 0.189411 | standard |
| 7.82623 | 0.133839 | standard |
| 7.84164 | 0.0497264 | standard |
| 7.93613 | 0.00386416 | standard |
| 7.95442 | 0.158464 | standard |
| 7.96719 | 0.135931 | standard |
| 8.17565 | 0.15096 | standard |
| 8.18858 | 0.141915 | standard |
| 3.99066 | 1.0 | standard |
| 7.67582 | 0.055838 | standard |
| 7.74501 | 0.0945701 | standard |
| 7.80928 | 0.240232 | standard |
| 7.88759 | 0.466563 | standard |
| 7.96292 | 0.212492 | standard |
| 8.01688 | 0.143398 | standard |
| 8.10704 | 0.145065 | standard |
| 8.17498 | 0.0918841 | standard |
| 8.25006 | 0.0608651 | standard |
| 8.30149 | 0.045612 | standard |
| 3.99066 | 1.0 | standard |
| 7.61755 | 0.0108841 | standard |
| 7.72874 | 0.0800594 | standard |
| 7.78081 | 0.117173 | standard |
| 7.82907 | 0.219559 | standard |
| 7.86381 | 0.307782 | standard |
| 7.91404 | 0.22747 | standard |
| 7.98623 | 0.0946361 | standard |
| 8.07936 | 0.0527793 | standard |
| 8.12611 | 0.133533 | standard |
| 8.16134 | 0.082318 | standard |
| 8.22056 | 0.071974 | standard |
| 8.26058 | 0.0622903 | standard |
| 8.3434 | 0.00905213 | standard |
| 3.99066 | 1.0 | standard |
| 7.66234 | 0.011665 | standard |
| 7.75317 | 0.103384 | standard |
| 7.79405 | 0.128268 | standard |
| 7.81407 | 0.164368 | standard |
| 7.85379 | 0.29423 | standard |
| 7.92263 | 0.213237 | standard |
| 7.97535 | 0.08004 | standard |
| 8.00939 | 0.036684 | standard |
| 8.03738 | 0.054786 | standard |
| 8.07257 | 0.030057 | standard |
| 8.13785 | 0.123272 | standard |
| 8.16 | 0.0803875 | standard |
| 8.18495 | 0.071655 | standard |
| 8.1963 | 0.0699701 | standard |
| 8.21465 | 0.0646091 | standard |
| 8.23983 | 0.0732473 | standard |
| 8.307 | 0.00913612 | standard |
| 3.99066 | 1.0 | standard |
| 7.67786 | 0.0120462 | standard |
| 7.76069 | 0.111718 | standard |
| 7.79824 | 0.133434 | standard |
| 7.81321 | 0.159263 | standard |
| 7.84969 | 0.273801 | standard |
| 7.92507 | 0.202201 | standard |
| 7.97256 | 0.0791702 | standard |
| 8.002 | 0.0399231 | standard |
| 8.02422 | 0.0527798 | standard |
| 8.0568 | 0.022829 | standard |
| 8.08244 | 0.0267654 | standard |
| 8.14212 | 0.120818 | standard |
| 8.1603 | 0.0807682 | standard |
| 8.18653 | 0.075042 | standard |
| 8.21257 | 0.0639925 | standard |
| 8.23284 | 0.0763021 | standard |
| 8.2939 | 0.00901312 | standard |
| 3.99066 | 1.0 | standard |
| 7.69036 | 0.0124912 | standard |
| 7.76688 | 0.119302 | standard |
| 7.81272 | 0.157841 | standard |
| 7.84715 | 0.249808 | standard |
| 7.92758 | 0.168006 | standard |
| 7.97056 | 0.0801199 | standard |
| 7.99679 | 0.043617 | standard |
| 8.01538 | 0.0563056 | standard |
| 8.069 | 0.019417 | standard |
| 8.09027 | 0.0226913 | standard |
| 8.14569 | 0.118812 | standard |
| 8.18685 | 0.079444 | standard |
| 8.21031 | 0.0645091 | standard |
| 8.22737 | 0.0788214 | standard |
| 8.28339 | 0.00911612 | standard |
| 3.99066 | 1.0 | standard |
| 7.74664 | 0.018049 | standard |
| 7.79289 | 0.155645 | standard |
| 7.81082 | 0.190787 | standard |
| 7.8283 | 0.204611 | standard |
| 7.87457 | 0.0348268 | standard |
| 7.89522 | 0.013219 | standard |
| 7.91253 | 0.0203731 | standard |
| 7.94286 | 0.128582 | standard |
| 7.96178 | 0.072411 | standard |
| 7.98334 | 0.0814025 | standard |
| 8.01324 | 0.00817004 | standard |
| 8.1162 | 0.00670304 | standard |
| 8.13258 | 0.014294 | standard |
| 8.16308 | 0.115608 | standard |
| 8.18205 | 0.0716472 | standard |
| 8.20322 | 0.0939594 | standard |
| 8.23362 | 0.00941922 | standard |
| 3.99066 | 1.0 | standard |
| 7.7651 | 0.0241111 | standard |
| 7.79498 | 0.117714 | standard |
| 7.80283 | 0.11147 | standard |
| 7.81173 | 0.201566 | standard |
| 7.82066 | 0.131395 | standard |
| 7.829 | 0.14164 | standard |
| 7.85834 | 0.0343722 | standard |
| 7.91075 | 0.0054715 | standard |
| 7.92606 | 0.01344 | standard |
| 7.94857 | 0.130079 | standard |
| 7.96693 | 0.060604 | standard |
| 7.97469 | 0.0961853 | standard |
| 7.99697 | 0.00738008 | standard |
| 8.13187 | 0.00389304 | standard |
| 8.1469 | 0.0109499 | standard |
| 8.16939 | 0.12244 | standard |
| 8.18814 | 0.0632874 | standard |
| 8.19563 | 0.105916 | standard |
| 8.21803 | 0.00825188 | standard |
| 3.99066 | 1.0 | standard |
| 7.77415 | 0.030651 | standard |
| 7.79688 | 0.118316 | standard |
| 7.81208 | 0.207142 | standard |
| 7.82746 | 0.136195 | standard |
| 7.85012 | 0.0393621 | standard |
| 7.932 | 0.0091286 | standard |
| 7.95143 | 0.137993 | standard |
| 7.97078 | 0.11031 | standard |
| 7.99012 | 0.00579716 | standard |
| 8.15301 | 0.007817 | standard |
| 8.17252 | 0.130623 | standard |
| 8.192 | 0.11786 | standard |
| 8.21148 | 0.00649625 | standard |
| 3.99066 | 1.0 | standard |
| 7.77959 | 0.0370971 | standard |
| 7.79795 | 0.120112 | standard |
| 7.81156 | 0.208972 | standard |
| 7.81309 | 0.211618 | standard |
| 7.82665 | 0.134423 | standard |
| 7.84501 | 0.044693 | standard |
| 7.93474 | 0.00600165 | standard |
| 7.95327 | 0.148998 | standard |
| 7.96858 | 0.123775 | standard |
| 7.98691 | 0.00416545 | standard |
| 8.15596 | 0.00522838 | standard |
| 8.17445 | 0.140829 | standard |
| 8.18988 | 0.130532 | standard |
| 8.20836 | 0.004672 | standard |
| 3.99066 | 1.0 | standard |
| 7.78327 | 0.0426756 | standard |
| 7.7986 | 0.120172 | standard |
| 7.81231 | 0.189413 | standard |
| 7.82623 | 0.13384 | standard |
| 7.84164 | 0.0497255 | standard |
| 7.93613 | 0.00386404 | standard |
| 7.95442 | 0.158464 | standard |
| 7.96719 | 0.135933 | standard |
| 8.17565 | 0.150961 | standard |
| 8.18858 | 0.141916 | standard |
| 3.99066 | 1.0 | standard |
| 7.78581 | 0.0471486 | standard |
| 7.79897 | 0.122103 | standard |
| 7.80998 | 0.135118 | standard |
| 7.81484 | 0.129196 | standard |
| 7.82593 | 0.131605 | standard |
| 7.83919 | 0.0532097 | standard |
| 7.95518 | 0.166211 | standard |
| 7.96619 | 0.145006 | standard |
| 8.17655 | 0.159137 | standard |
| 8.18759 | 0.15289 | standard |
| 3.99066 | 1.0 | standard |
| 7.7868 | 0.0486487 | standard |
| 7.79912 | 0.122764 | standard |
| 7.80945 | 0.131258 | standard |
| 7.8154 | 0.127689 | standard |
| 7.82584 | 0.130606 | standard |
| 7.83816 | 0.0551655 | standard |
| 7.95552 | 0.168662 | standard |
| 7.96585 | 0.148714 | standard |
| 8.17684 | 0.159512 | standard |
| 8.18725 | 0.156071 | standard |
| 3.99066 | 1.0 | standard |
| 7.78768 | 0.0511505 | standard |
| 7.79927 | 0.123348 | standard |
| 7.80896 | 0.13 | standard |
| 7.81591 | 0.122047 | standard |
| 7.82573 | 0.13205 | standard |
| 7.83733 | 0.0568491 | standard |
| 7.95581 | 0.168879 | standard |
| 7.96551 | 0.152412 | standard |
| 8.17714 | 0.16339 | standard |
| 8.18697 | 0.157762 | standard |
| 3.99066 | 1.0 | standard |
| 7.78916 | 0.0538365 | standard |
| 7.79942 | 0.123494 | standard |
| 7.80817 | 0.125952 | standard |
| 7.81674 | 0.120868 | standard |
| 7.82564 | 0.13031 | standard |
| 7.8359 | 0.0590629 | standard |
| 7.95629 | 0.173281 | standard |
| 7.96498 | 0.156012 | standard |
| 8.1776 | 0.164648 | standard |
| 8.18644 | 0.161578 | standard |
| 3.99066 | 1.0 | standard |
| 7.7897 | 0.0555233 | standard |
| 7.79945 | 0.123452 | standard |
| 7.80783 | 0.12476 | standard |
| 7.81718 | 0.120027 | standard |
| 7.82559 | 0.130236 | standard |
| 7.8353 | 0.0597797 | standard |
| 7.95647 | 0.174197 | standard |
| 7.96476 | 0.155366 | standard |
| 8.17785 | 0.165888 | standard |
| 8.18619 | 0.163684 | standard |
| 3.99066 | 1.0 | standard |
| 7.7903 | 0.0569331 | standard |
| 7.79951 | 0.124375 | standard |
| 7.80749 | 0.123912 | standard |
| 7.81748 | 0.117327 | standard |
| 7.8256 | 0.130765 | standard |
| 7.83481 | 0.0606953 | standard |
| 7.95667 | 0.173371 | standard |
| 7.96453 | 0.159418 | standard |
| 8.17805 | 0.165495 | standard |
| 8.18599 | 0.163716 | standard |
| 3.99066 | 1.0 | standard |
| 7.79262 | 0.0626622 | standard |
| 7.79977 | 0.123883 | standard |
| 7.80595 | 0.114002 | standard |
| 7.8191 | 0.112247 | standard |
| 7.82545 | 0.131236 | standard |
| 7.83248 | 0.0653513 | standard |
| 7.95749 | 0.17341 | standard |
| 7.96361 | 0.163126 | standard |
| 8.17887 | 0.167198 | standard |
| 8.1851 | 0.168363 | standard |