3-Pyridine-aldoxime
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01428 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+ | |
| Note 1 | 11?12 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-pyridine aldoxime | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 10 | 11 | 13 | 12 | 14 | |
|---|---|---|---|---|---|
| 10 | 7.498 | 8.132 | 0 | 5.13 | 0 |
| 11 | 0 | 8.075 | 2.146 | 1.6 | 0 |
| 13 | 0 | 0 | 8.689 | 0 | 0 |
| 12 | 0 | 0 | 0 | 8.544 | 0 |
| 14 | 0 | 0 | 0 | 0 | 8.277 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| -0.798706 | 1.125e-06 | standard |
| 7.4848 | 0.254886 | standard |
| 7.49515 | 0.275968 | standard |
| 7.50102 | 0.289078 | standard |
| 7.51136 | 0.26918 | standard |
| 8.06349 | 0.198211 | standard |
| 8.06667 | 0.292092 | standard |
| 8.07008 | 0.201691 | standard |
| 8.07967 | 0.19453 | standard |
| 8.08291 | 0.276899 | standard |
| 8.08627 | 0.184973 | standard |
| 8.27729 | 1.0 | standard |
| 8.538 | 0.325654 | standard |
| 8.54085 | 0.335546 | standard |
| 8.54826 | 0.33862 | standard |
| 8.55098 | 0.329151 | standard |
| 8.68724 | 0.579894 | standard |
| 8.69128 | 0.579884 | standard |
| -0.999459 | 9.1125e-05 | standard |
| 7.31351 | 0.15489 | standard |
| 7.43811 | 0.201709 | standard |
| 7.5163 | 0.300814 | standard |
| 7.64041 | 0.371386 | standard |
| 7.98876 | 0.378061 | standard |
| 8.0328 | 0.278566 | standard |
| 8.19675 | 0.2646 | standard |
| 8.27696 | 1.0 | standard |
| 8.46728 | 0.383591 | standard |
| 8.50693 | 0.354551 | standard |
| 8.59259 | 0.360212 | standard |
| 8.66381 | 0.679948 | standard |
| 8.71432 | 0.54187 | standard |
| -0.986168 | 4.2125e-05 | standard |
| 7.37891 | 0.189108 | standard |
| 7.46341 | 0.235394 | standard |
| 7.51414 | 0.306042 | standard |
| 7.59842 | 0.343129 | standard |
| 8.01405 | 0.35404 | standard |
| 8.04275 | 0.255917 | standard |
| 8.12191 | 0.157889 | standard |
| 8.15011 | 0.24021 | standard |
| 8.17853 | 0.182749 | standard |
| 8.27728 | 1.0 | standard |
| 8.49223 | 0.368305 | standard |
| 8.51679 | 0.354489 | standard |
| 8.57611 | 0.338358 | standard |
| 8.60097 | 0.322616 | standard |
| 8.67293 | 0.617228 | standard |
| 8.70633 | 0.560234 | standard |
| -0.985672 | 2.4125e-05 | standard |
| 7.4103 | 0.206093 | standard |
| 7.47409 | 0.249001 | standard |
| 7.51172 | 0.302783 | standard |
| 7.57533 | 0.323355 | standard |
| 8.02798 | 0.336708 | standard |
| 8.04921 | 0.241491 | standard |
| 8.1088 | 0.164565 | standard |
| 8.12974 | 0.24576 | standard |
| 8.1505 | 0.176087 | standard |
| 8.27729 | 1.0 | standard |
| 8.50497 | 0.357429 | standard |
| 8.52293 | 0.350123 | standard |
| 8.5682 | 0.333803 | standard |
| 8.58618 | 0.313176 | standard |
| 8.67688 | 0.603233 | standard |
| 8.70212 | 0.564054 | standard |
| -0.980415 | 1.9125e-05 | standard |
| 7.42056 | 0.211935 | standard |
| 7.47732 | 0.253225 | standard |
| 7.51069 | 0.301224 | standard |
| 7.56735 | 0.31655 | standard |
| 8.01546 | 0.211248 | standard |
| 8.03278 | 0.33042 | standard |
| 8.05159 | 0.236544 | standard |
| 8.1047 | 0.167538 | standard |
| 8.12321 | 0.248972 | standard |
| 8.14167 | 0.176086 | standard |
| 8.27729 | 1.0 | standard |
| 8.50927 | 0.354243 | standard |
| 8.52504 | 0.348967 | standard |
| 8.56552 | 0.333197 | standard |
| 8.58136 | 0.312784 | standard |
| 8.67824 | 0.599651 | standard |
| 8.7007 | 0.565425 | standard |
| -0.947088 | 1.5125e-05 | standard |
| 7.42868 | 0.216668 | standard |
| 7.47982 | 0.256516 | standard |
| 7.5098 | 0.299821 | standard |
| 7.56086 | 0.311086 | standard |
| 8.02108 | 0.209706 | standard |
| 8.03669 | 0.325978 | standard |
| 8.05353 | 0.232766 | standard |
| 8.10147 | 0.170157 | standard |
| 8.11806 | 0.251962 | standard |
| 8.13459 | 0.176915 | standard |
| 8.27729 | 1.0 | standard |
| 8.51268 | 0.351195 | standard |
| 8.52684 | 0.347474 | standard |
| 8.56347 | 0.332939 | standard |
| 8.57761 | 0.313092 | standard |
| 8.6793 | 0.596857 | standard |
| 8.69957 | 0.566459 | standard |
| -0.909199 | 4.125e-06 | standard |
| 7.4643 | 0.238864 | standard |
| 7.48996 | 0.270497 | standard |
| 7.50485 | 0.292306 | standard |
| 7.53049 | 0.286482 | standard |
| 8.04699 | 0.20522 | standard |
| 8.05509 | 0.305005 | standard |
| 8.06333 | 0.2115 | standard |
| 8.08742 | 0.186874 | standard |
| 8.0957 | 0.267003 | standard |
| 8.1038 | 0.179859 | standard |
| 8.27729 | 1.0 | standard |
| 8.52846 | 0.336001 | standard |
| 8.5354 | 0.345797 | standard |
| 8.55388 | 0.331726 | standard |
| 8.56083 | 0.321597 | standard |
| 8.68423 | 0.579824 | standard |
| 8.69439 | 0.579665 | standard |
| -0.873591 | 2.125e-06 | standard |
| 7.47579 | 0.250306 | standard |
| 7.4929 | 0.271126 | standard |
| 7.50279 | 0.292964 | standard |
| 7.51993 | 0.273987 | standard |
| 8.05608 | 0.20075 | standard |
| 8.06148 | 0.298381 | standard |
| 8.06698 | 0.20702 | standard |
| 8.08301 | 0.19053 | standard |
| 8.08852 | 0.272926 | standard |
| 8.09392 | 0.183689 | standard |
| 8.27729 | 1.0 | standard |
| 8.53383 | 0.330061 | standard |
| 8.53832 | 0.339385 | standard |
| 8.55076 | 0.337557 | standard |
| 8.55538 | 0.328018 | standard |
| 8.68592 | 0.579401 | standard |
| 8.6927 | 0.579354 | standard |
| -0.390058 | 1.125e-06 | standard |
| 7.48144 | 0.253114 | standard |
| 7.49437 | 0.274265 | standard |
| 7.50171 | 0.290644 | standard |
| 7.51463 | 0.270971 | standard |
| 8.06075 | 0.199464 | standard |
| 8.06475 | 0.294135 | standard |
| 8.06882 | 0.205657 | standard |
| 8.08097 | 0.193196 | standard |
| 8.08505 | 0.275074 | standard |
| 8.08904 | 0.186568 | standard |
| 8.27729 | 1.0 | standard |
| 8.53637 | 0.326341 | standard |
| 8.53991 | 0.336111 | standard |
| 8.5492 | 0.338603 | standard |
| 8.5526 | 0.329198 | standard |
| 8.68677 | 0.579265 | standard |
| 8.69185 | 0.579245 | standard |
| -0.799301 | 1.125e-06 | standard |
| 7.48485 | 0.254797 | standard |
| 7.49515 | 0.27602 | standard |
| 7.50102 | 0.289075 | standard |
| 7.51136 | 0.269174 | standard |
| 8.06349 | 0.198178 | standard |
| 8.06667 | 0.292048 | standard |
| 8.07008 | 0.201644 | standard |
| 8.07967 | 0.194487 | standard |
| 8.08291 | 0.276861 | standard |
| 8.08627 | 0.184935 | standard |
| 8.27729 | 1.0 | standard |
| 8.538 | 0.325612 | standard |
| 8.54085 | 0.335499 | standard |
| 8.54826 | 0.338573 | standard |
| 8.55098 | 0.329108 | standard |
| 8.68724 | 0.57985 | standard |
| 8.69128 | 0.57984 | standard |
| 7.48708 | 0.256164 | standard |
| 7.49563 | 0.276362 | standard |
| 7.50063 | 0.28733 | standard |
| 7.50918 | 0.268079 | standard |
| 8.06537 | 0.196378 | standard |
| 8.06807 | 0.291947 | standard |
| 8.07081 | 0.202831 | standard |
| 8.07878 | 0.194566 | standard |
| 8.08154 | 0.279183 | standard |
| 8.08423 | 0.187804 | standard |
| 8.27729 | 1.0 | standard |
| 8.53906 | 0.327413 | standard |
| 8.54137 | 0.336754 | standard |
| 8.54763 | 0.336762 | standard |
| 8.54994 | 0.327427 | standard |
| 8.68762 | 0.579162 | standard |
| 8.691 | 0.579157 | standard |
| 7.48867 | 0.259384 | standard |
| 7.49603 | 0.276743 | standard |
| 7.50034 | 0.283965 | standard |
| 7.50759 | 0.267336 | standard |
| 8.0667 | 0.195453 | standard |
| 8.069 | 0.28732 | standard |
| 8.07136 | 0.201599 | standard |
| 8.07825 | 0.195632 | standard |
| 8.0806 | 0.280941 | standard |
| 8.08288 | 0.189335 | standard |
| 8.27729 | 1.0 | standard |
| 8.5398 | 0.323702 | standard |
| 8.5419 | 0.334118 | standard |
| 8.54711 | 0.338271 | standard |
| 8.54907 | 0.328468 | standard |
| 8.6878 | 0.578477 | standard |
| 8.69072 | 0.578473 | standard |
| 7.48936 | 0.262088 | standard |
| 7.49622 | 0.28267 | standard |
| 7.50014 | 0.28267 | standard |
| 7.507 | 0.262088 | standard |
| 8.06714 | 0.190355 | standard |
| 8.06935 | 0.285527 | standard |
| 8.0716 | 0.196966 | standard |
| 8.07805 | 0.200072 | standard |
| 8.0802 | 0.281927 | standard |
| 8.08229 | 0.193724 | standard |
| 8.27729 | 1.0 | standard |
| 8.54022 | 0.330758 | standard |
| 8.54198 | 0.339845 | standard |
| 8.54702 | 0.339849 | standard |
| 8.54878 | 0.330765 | standard |
| 8.6879 | 0.57816 | standard |
| 8.69063 | 0.578157 | standard |
| 7.48986 | 0.261951 | standard |
| 7.49632 | 0.282023 | standard |
| 7.50004 | 0.282024 | standard |
| 7.50651 | 0.261951 | standard |
| 8.06761 | 0.18948 | standard |
| 8.0697 | 0.288115 | standard |
| 8.07183 | 0.196256 | standard |
| 8.07782 | 0.199376 | standard |
| 8.07985 | 0.284549 | standard |
| 8.08185 | 0.192965 | standard |
| 8.27729 | 1.0 | standard |
| 8.54038 | 0.323664 | standard |
| 8.54221 | 0.333907 | standard |
| 8.5468 | 0.338697 | standard |
| 8.5485 | 0.329076 | standard |
| 8.68799 | 0.579103 | standard |
| 8.69053 | 0.5791 | standard |
| 7.49085 | 0.262217 | standard |
| 7.49652 | 0.282008 | standard |
| 7.49985 | 0.282009 | standard |
| 7.50551 | 0.262217 | standard |
| 8.06851 | 0.192018 | standard |
| 8.0703 | 0.285485 | standard |
| 8.07213 | 0.198587 | standard |
| 8.07748 | 0.198589 | standard |
| 8.07931 | 0.285488 | standard |
| 8.0811 | 0.192022 | standard |
| 8.27729 | 1.0 | standard |
| 8.54087 | 0.327393 | standard |
| 8.54241 | 0.336697 | standard |
| 8.54659 | 0.336699 | standard |
| 8.54813 | 0.327397 | standard |
| 8.68818 | 0.57907 | standard |
| 8.69044 | 0.579069 | standard |
| 7.49125 | 0.262219 | standard |
| 7.49661 | 0.28221 | standard |
| 7.49975 | 0.28201 | standard |
| 7.50522 | 0.261872 | standard |
| 8.06878 | 0.19162 | standard |
| 8.07049 | 0.283068 | standard |
| 8.07224 | 0.198347 | standard |
| 8.07726 | 0.198348 | standard |
| 8.07901 | 0.283071 | standard |
| 8.08072 | 0.191623 | standard |
| 8.27729 | 1.0 | standard |
| 8.54106 | 0.327712 | standard |
| 8.54251 | 0.336925 | standard |
| 8.54649 | 0.336927 | standard |
| 8.54793 | 0.327715 | standard |
| 8.68818 | 0.577463 | standard |
| 8.69034 | 0.577461 | standard |
| 7.49154 | 0.261991 | standard |
| 7.49671 | 0.282586 | standard |
| 7.49965 | 0.282586 | standard |
| 7.50482 | 0.261991 | standard |
| 8.06907 | 0.191884 | standard |
| 8.07069 | 0.280894 | standard |
| 8.07234 | 0.198523 | standard |
| 8.07716 | 0.198524 | standard |
| 8.07881 | 0.280895 | standard |
| 8.08043 | 0.191887 | standard |
| 8.27729 | 1.0 | standard |
| 8.54126 | 0.328867 | standard |
| 8.54261 | 0.338044 | standard |
| 8.54638 | 0.338045 | standard |
| 8.54774 | 0.32887 | standard |
| 8.68827 | 0.576512 | standard |
| 8.69035 | 0.576511 | standard |
| 7.49224 | 0.262141 | standard |
| 7.49691 | 0.283128 | standard |
| 7.49955 | 0.283128 | standard |
| 7.50423 | 0.262141 | standard |
| 8.07103 | 0.285644 | standard |
| 8.07257 | 0.196848 | standard |
| 8.07693 | 0.196849 | standard |
| 8.07847 | 0.285645 | standard |
| 8.27729 | 1.0 | standard |
| 8.54154 | 0.325575 | standard |
| 8.54283 | 0.33551 | standard |
| 8.54617 | 0.335511 | standard |
| 8.54746 | 0.325577 | standard |
| 8.68837 | 0.576621 | standard |
| 8.69025 | 0.57662 | standard |
| 7.49313 | 0.262003 | standard |
| 7.49711 | 0.282732 | standard |
| 7.49936 | 0.282732 | standard |
| 7.50333 | 0.262003 | standard |
| 8.07042 | 0.193648 | standard |
| 8.07163 | 0.277839 | standard |
| 8.07287 | 0.199959 | standard |
| 8.07663 | 0.19996 | standard |
| 8.07787 | 0.277839 | standard |
| 8.07908 | 0.193649 | standard |
| 8.27729 | 1.0 | standard |
| 8.54203 | 0.331752 | standard |
| 8.54302 | 0.340415 | standard |
| 8.54597 | 0.340416 | standard |
| 8.54697 | 0.331754 | standard |
| 8.68846 | 0.576016 | standard |
| 8.69006 | 0.576015 | standard |