3-Acetylpyridine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04006 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3 | |
| Note 1 | 14?15 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-Acetylpyridine | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 10 | 11 | 12 | 13 | 14 | 15 | 16 | |
|---|---|---|---|---|---|---|---|
| 10 | 2.7 | -14.0 | -14.0 | 0 | 0 | 0 | 0 |
| 11 | 0 | 2.7 | -14.0 | 0 | 0 | 0 | 0 |
| 12 | 0 | 0 | 2.7 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 0 | 7.61 | 9.097 | 5.19 | 0 |
| 14 | 0 | 0 | 0 | 0 | 8.39 | 1.597 | 1.761 |
| 15 | 0 | 0 | 0 | 0 | 0 | 8.734 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 0 | 9.095 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.69965 | 1.0 | standard |
| 7.59818 | 0.0877388 | standard |
| 7.60681 | 0.0924041 | standard |
| 7.61332 | 0.0924041 | standard |
| 7.62195 | 0.0877388 | standard |
| 8.38278 | 0.106274 | standard |
| 8.39794 | 0.106275 | standard |
| 8.72888 | 0.113193 | standard |
| 8.73105 | 0.116519 | standard |
| 8.73755 | 0.117967 | standard |
| 8.73957 | 0.114866 | standard |
| 9.09391 | 0.210902 | standard |
| 9.09635 | 0.210902 | standard |
| 2.69965 | 1.0 | standard |
| 7.41348 | 0.058629 | standard |
| 7.53979 | 0.0741041 | standard |
| 7.64096 | 0.102522 | standard |
| 7.76693 | 0.124839 | standard |
| 8.29152 | 0.136551 | standard |
| 8.51939 | 0.084205 | standard |
| 8.55576 | 0.0671711 | standard |
| 8.65696 | 0.137777 | standard |
| 8.69353 | 0.122699 | standard |
| 8.7826 | 0.113114 | standard |
| 8.81883 | 0.098866 | standard |
| 9.07714 | 0.220299 | standard |
| 9.11331 | 0.205183 | standard |
| 2.69965 | 1.0 | standard |
| 7.48273 | 0.0671711 | standard |
| 7.56824 | 0.0809212 | standard |
| 7.63426 | 0.100152 | standard |
| 7.7196 | 0.112047 | standard |
| 8.32114 | 0.126843 | standard |
| 8.47282 | 0.0887192 | standard |
| 8.68212 | 0.12714 | standard |
| 8.70498 | 0.120282 | standard |
| 8.76688 | 0.113655 | standard |
| 8.78956 | 0.102587 | standard |
| 9.08284 | 0.215467 | standard |
| 9.10756 | 0.206318 | standard |
| 2.69965 | 1.0 | standard |
| 7.51611 | 0.0719103 | standard |
| 7.58057 | 0.0841357 | standard |
| 7.62969 | 0.0986441 | standard |
| 7.69403 | 0.105778 | standard |
| 8.33718 | 0.121897 | standard |
| 8.45087 | 0.09259 | standard |
| 8.69484 | 0.123251 | standard |
| 8.71163 | 0.119339 | standard |
| 8.75881 | 0.114164 | standard |
| 8.77539 | 0.104995 | standard |
| 9.08584 | 0.212751 | standard |
| 9.10457 | 0.207772 | standard |
| 2.69965 | 1.0 | standard |
| 7.527 | 0.0738609 | standard |
| 7.58437 | 0.08518 | standard |
| 7.6279 | 0.0980712 | standard |
| 7.68527 | 0.103671 | standard |
| 8.34268 | 0.1202 | standard |
| 8.44375 | 0.0941365 | standard |
| 8.69915 | 0.12206 | standard |
| 8.71398 | 0.11908 | standard |
| 8.75602 | 0.114614 | standard |
| 8.77075 | 0.106107 | standard |
| 9.08687 | 0.212067 | standard |
| 9.10348 | 0.208443 | standard |
| 2.69965 | 1.0 | standard |
| 7.53562 | 0.0751539 | standard |
| 7.58732 | 0.0856806 | standard |
| 7.62652 | 0.0978841 | standard |
| 7.67813 | 0.101693 | standard |
| 8.34718 | 0.118645 | standard |
| 8.43812 | 0.0953016 | standard |
| 8.70261 | 0.120601 | standard |
| 8.71583 | 0.118428 | standard |
| 8.75386 | 0.1149 | standard |
| 8.76701 | 0.107132 | standard |
| 9.08769 | 0.211162 | standard |
| 9.10267 | 0.209145 | standard |
| 2.69965 | 1.0 | standard |
| 7.57361 | 0.0824238 | standard |
| 7.59961 | 0.0881173 | standard |
| 7.61905 | 0.0965874 | standard |
| 7.64494 | 0.0932739 | standard |
| 8.36816 | 0.112455 | standard |
| 8.4136 | 0.101028 | standard |
| 8.71834 | 0.114253 | standard |
| 8.72487 | 0.116866 | standard |
| 8.74405 | 0.116719 | standard |
| 8.7505 | 0.112747 | standard |
| 9.09134 | 0.209352 | standard |
| 9.09892 | 0.209348 | standard |
| 2.69965 | 1.0 | standard |
| 7.58599 | 0.0847477 | standard |
| 7.60325 | 0.0895116 | standard |
| 7.61629 | 0.0952237 | standard |
| 7.63354 | 0.0907958 | standard |
| 8.3754 | 0.110524 | standard |
| 8.40567 | 0.103136 | standard |
| 8.72362 | 0.113307 | standard |
| 8.72797 | 0.116732 | standard |
| 8.74071 | 0.116733 | standard |
| 8.74506 | 0.113307 | standard |
| 9.09263 | 0.209688 | standard |
| 9.09764 | 0.209687 | standard |
| 2.69965 | 1.0 | standard |
| 7.59213 | 0.0861389 | standard |
| 7.60503 | 0.0908589 | standard |
| 7.6148 | 0.0939404 | standard |
| 7.6278 | 0.0893867 | standard |
| 8.37906 | 0.109003 | standard |
| 8.40175 | 0.104647 | standard |
| 8.72624 | 0.112773 | standard |
| 8.72957 | 0.116266 | standard |
| 8.73913 | 0.117187 | standard |
| 8.74232 | 0.113837 | standard |
| 9.0932 | 0.208514 | standard |
| 9.09706 | 0.208514 | standard |
| 2.69965 | 1.0 | standard |
| 7.5957 | 0.0872137 | standard |
| 7.60612 | 0.0919347 | standard |
| 7.61391 | 0.0929149 | standard |
| 7.62423 | 0.0882699 | standard |
| 8.38129 | 0.10775 | standard |
| 8.39948 | 0.105721 | standard |
| 8.72786 | 0.113749 | standard |
| 8.73041 | 0.117011 | standard |
| 8.73818 | 0.117011 | standard |
| 8.74072 | 0.113749 | standard |
| 9.09366 | 0.210489 | standard |
| 9.09661 | 0.210489 | standard |
| 2.69965 | 1.0 | standard |
| 7.59818 | 0.0877398 | standard |
| 7.60681 | 0.0924041 | standard |
| 7.61332 | 0.0924051 | standard |
| 7.62195 | 0.0877388 | standard |
| 8.38278 | 0.106275 | standard |
| 8.39794 | 0.106275 | standard |
| 8.72888 | 0.113177 | standard |
| 8.73105 | 0.116489 | standard |
| 8.73754 | 0.11721 | standard |
| 8.73964 | 0.11393 | standard |
| 9.09391 | 0.210903 | standard |
| 9.09635 | 0.210903 | standard |
| 2.69965 | 1.0 | standard |
| 7.59986 | 0.0877067 | standard |
| 7.6073 | 0.092472 | standard |
| 7.61283 | 0.092472 | standard |
| 7.62027 | 0.0877067 | standard |
| 8.38382 | 0.107102 | standard |
| 8.3968 | 0.107102 | standard |
| 8.72974 | 0.113587 | standard |
| 8.73158 | 0.11705 | standard |
| 8.73701 | 0.11705 | standard |
| 8.73885 | 0.113587 | standard |
| 9.09408 | 0.210475 | standard |
| 9.09618 | 0.210475 | standard |
| 2.69965 | 1.0 | standard |
| 7.60055 | 0.0877117 | standard |
| 7.6075 | 0.0925264 | standard |
| 7.61263 | 0.0925264 | standard |
| 7.61957 | 0.0877117 | standard |
| 8.38427 | 0.106333 | standard |
| 8.39642 | 0.106906 | standard |
| 8.73003 | 0.114406 | standard |
| 8.73167 | 0.117559 | standard |
| 8.73691 | 0.117559 | standard |
| 8.73855 | 0.114406 | standard |
| 9.09405 | 0.208464 | standard |
| 9.09611 | 0.208464 | standard |
| 2.69965 | 1.0 | standard |
| 7.60115 | 0.0877559 | standard |
| 7.6076 | 0.0923264 | standard |
| 7.61253 | 0.0923264 | standard |
| 7.61898 | 0.0877559 | standard |
| 8.38461 | 0.106964 | standard |
| 8.39601 | 0.106965 | standard |
| 8.7303 | 0.113828 | standard |
| 8.73189 | 0.117181 | standard |
| 8.73669 | 0.117181 | standard |
| 8.73828 | 0.113828 | standard |
| 9.09415 | 0.21005 | standard |
| 9.09601 | 0.21005 | standard |
| 2.69965 | 1.0 | standard |
| 7.60214 | 0.0877379 | standard |
| 7.60789 | 0.0924042 | standard |
| 7.61224 | 0.0924042 | standard |
| 7.61799 | 0.0877378 | standard |
| 8.38526 | 0.107615 | standard |
| 8.39537 | 0.107615 | standard |
| 8.73067 | 0.113254 | standard |
| 8.73212 | 0.116688 | standard |
| 8.73637 | 0.116688 | standard |
| 8.73781 | 0.113254 | standard |
| 9.09423 | 0.20849 | standard |
| 9.09594 | 0.20849 | standard |
| 2.69965 | 1.0 | standard |
| 7.60253 | 0.0877218 | standard |
| 7.60799 | 0.0923187 | standard |
| 7.61214 | 0.0923187 | standard |
| 7.61759 | 0.0877218 | standard |
| 8.38551 | 0.106178 | standard |
| 8.39512 | 0.106178 | standard |
| 8.73086 | 0.113371 | standard |
| 8.73222 | 0.116776 | standard |
| 8.73626 | 0.116776 | standard |
| 8.73762 | 0.113371 | standard |
| 9.09432 | 0.208297 | standard |
| 9.09595 | 0.208297 | standard |
| 2.69965 | 1.0 | standard |
| 7.60293 | 0.0876455 | standard |
| 7.60819 | 0.0924837 | standard |
| 7.61204 | 0.0925701 | standard |
| 7.6172 | 0.087777 | standard |
| 8.38575 | 0.106946 | standard |
| 8.39482 | 0.106329 | standard |
| 8.73106 | 0.113754 | standard |
| 8.73232 | 0.117096 | standard |
| 8.73614 | 0.114889 | standard |
| 8.73756 | 0.111187 | standard |
| 9.09431 | 0.208489 | standard |
| 9.09585 | 0.208489 | standard |
| 2.69965 | 1.0 | standard |
| 7.60462 | 0.087747 | standard |
| 7.60858 | 0.09225 | standard |
| 7.61164 | 0.09225 | standard |
| 7.61561 | 0.087747 | standard |
| 8.38679 | 0.105928 | standard |
| 8.39377 | 0.107011 | standard |
| 8.73181 | 0.114794 | standard |
| 8.73274 | 0.117974 | standard |
| 8.73572 | 0.114976 | standard |
| 8.7368 | 0.111425 | standard |
| 9.09448 | 0.207695 | standard |
| 9.09568 | 0.207695 | standard |