3-Pyridinecarbonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.02174 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H | |
| Note 1 | 10?11 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-pyridinecarbonitrile | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 9 | 10 | 12 | 11 | |
|---|---|---|---|---|
| 9 | 7.63 | 8.133 | 1.012 | 5.105 |
| 10 | 0 | 8.239 | 2.21 | 1.507 |
| 12 | 0 | 0 | 8.894 | 0 |
| 11 | 0 | 0 | 0 | 8.779 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| -0.232153 | 1.125e-06 | standard |
| 7.61672 | 0.399142 | standard |
| 7.62716 | 0.447124 | standard |
| 7.63188 | 0.464982 | standard |
| 7.64229 | 0.420063 | standard |
| 8.22801 | 0.399568 | standard |
| 8.2314 | 0.570973 | standard |
| 8.23463 | 0.41781 | standard |
| 8.24422 | 0.392761 | standard |
| 8.24763 | 0.542508 | standard |
| 8.25083 | 0.385633 | standard |
| 8.77318 | 0.687138 | standard |
| 8.7757 | 0.703617 | standard |
| 8.78334 | 0.703681 | standard |
| 8.78586 | 0.687244 | standard |
| 8.89328 | 0.990475 | standard |
| 8.89563 | 1.00002 | standard |
| -0.995392 | 0.000114125 | standard |
| 7.45244 | 0.174784 | standard |
| 7.57961 | 0.234591 | standard |
| 7.64344 | 0.32896 | standard |
| 7.65281 | 0.328017 | standard |
| 7.76881 | 0.389095 | standard |
| 7.77729 | 0.389162 | standard |
| 8.11098 | 0.295323 | standard |
| 8.15251 | 0.489408 | standard |
| 8.197 | 0.369356 | standard |
| 8.31171 | 0.176954 | standard |
| 8.35736 | 0.265952 | standard |
| 8.39957 | 0.195405 | standard |
| 8.70338 | 0.514484 | standard |
| 8.74031 | 0.495671 | standard |
| 8.86594 | 1.0 | standard |
| -0.995491 | 7.2125e-05 | standard |
| 7.51442 | 0.283327 | standard |
| 7.60065 | 0.36267 | standard |
| 7.64203 | 0.455665 | standard |
| 7.7271 | 0.491789 | standard |
| 8.15114 | 0.40501 | standard |
| 8.17841 | 0.628621 | standard |
| 8.20718 | 0.470953 | standard |
| 8.28535 | 0.28444 | standard |
| 8.3145 | 0.414393 | standard |
| 8.34218 | 0.30285 | standard |
| 8.72799 | 0.697824 | standard |
| 8.75087 | 0.681304 | standard |
| 8.81203 | 0.679812 | standard |
| 8.83643 | 0.719263 | standard |
| 8.88399 | 1.0 | standard |
| 8.90321 | 0.926108 | standard |
| -0.982299 | 4.2125e-05 | standard |
| 7.54457 | 0.319617 | standard |
| 7.60964 | 0.395731 | standard |
| 7.64038 | 0.47037 | standard |
| 7.70458 | 0.483141 | standard |
| 8.17202 | 0.413955 | standard |
| 8.19246 | 0.622104 | standard |
| 8.21368 | 0.465965 | standard |
| 8.27294 | 0.318113 | standard |
| 8.29431 | 0.454457 | standard |
| 8.31503 | 0.331402 | standard |
| 8.74053 | 0.708792 | standard |
| 8.75733 | 0.699721 | standard |
| 8.8037 | 0.678611 | standard |
| 8.82048 | 0.655938 | standard |
| 8.88688 | 1.0 | standard |
| 8.90148 | 0.952824 | standard |
| -0.993408 | 3.4125e-05 | standard |
| 7.55452 | 0.330554 | standard |
| 7.61227 | 0.405757 | standard |
| 7.63958 | 0.471977 | standard |
| 7.69686 | 0.479005 | standard |
| 8.17917 | 0.414416 | standard |
| 8.19737 | 0.61906 | standard |
| 8.21602 | 0.462749 | standard |
| 8.26891 | 0.328471 | standard |
| 8.28781 | 0.46762 | standard |
| 8.30623 | 0.339751 | standard |
| 8.74478 | 0.710037 | standard |
| 8.75953 | 0.703583 | standard |
| 8.80098 | 0.67948 | standard |
| 8.81577 | 0.651815 | standard |
| 8.8878 | 1.0 | standard |
| 8.9008 | 0.960173 | standard |
| -0.998864 | 2.8125e-05 | standard |
| 7.56223 | 0.340464 | standard |
| 7.61429 | 0.413904 | standard |
| 7.63893 | 0.474273 | standard |
| 7.69061 | 0.475675 | standard |
| 8.18494 | 0.415044 | standard |
| 8.20126 | 0.615331 | standard |
| 8.21808 | 0.458503 | standard |
| 8.26575 | 0.337398 | standard |
| 8.28263 | 0.478146 | standard |
| 8.29915 | 0.346933 | standard |
| 8.74825 | 0.710791 | standard |
| 8.76141 | 0.706588 | standard |
| 8.7988 | 0.682115 | standard |
| 8.81198 | 0.652585 | standard |
| 8.88848 | 1.0 | standard |
| 8.90025 | 0.966653 | standard |
| -0.917531 | 7.125e-06 | standard |
| 7.59669 | 0.381037 | standard |
| 7.62278 | 0.443676 | standard |
| 7.63498 | 0.474707 | standard |
| 7.66098 | 0.45073 | standard |
| 8.21144 | 0.418526 | standard |
| 8.21963 | 0.592336 | standard |
| 8.22806 | 0.428234 | standard |
| 8.25195 | 0.382313 | standard |
| 8.26022 | 0.52176 | standard |
| 8.26859 | 0.366268 | standard |
| 8.76372 | 0.70077 | standard |
| 8.77016 | 0.7181 | standard |
| 8.78906 | 0.690383 | standard |
| 8.79557 | 0.672761 | standard |
| 8.89147 | 1.0 | standard |
| 8.89738 | 0.999663 | standard |
| -0.774504 | 3.125e-06 | standard |
| 7.60781 | 0.398026 | standard |
| 7.62528 | 0.445298 | standard |
| 7.63341 | 0.47589 | standard |
| 7.65071 | 0.433667 | standard |
| 8.22059 | 0.410042 | standard |
| 8.22609 | 0.583604 | standard |
| 8.23162 | 0.422068 | standard |
| 8.2477 | 0.392371 | standard |
| 8.25315 | 0.532328 | standard |
| 8.25856 | 0.379453 | standard |
| 8.76897 | 0.685127 | standard |
| 8.7733 | 0.702568 | standard |
| 8.78584 | 0.702865 | standard |
| 8.79017 | 0.685631 | standard |
| 8.89246 | 1.0 | standard |
| 8.8964 | 0.999906 | standard |
| -0.840562 | 2.125e-06 | standard |
| 7.61328 | 0.404571 | standard |
| 7.62646 | 0.444946 | standard |
| 7.63257 | 0.473819 | standard |
| 7.64543 | 0.424117 | standard |
| 8.22527 | 0.404625 | standard |
| 8.22941 | 0.56993 | standard |
| 8.23357 | 0.416831 | standard |
| 8.24554 | 0.393984 | standard |
| 8.24963 | 0.541701 | standard |
| 8.25387 | 0.376419 | standard |
| 8.77155 | 0.68366 | standard |
| 8.77477 | 0.700461 | standard |
| 8.78427 | 0.700587 | standard |
| 8.78749 | 0.68387 | standard |
| 8.89298 | 0.992331 | standard |
| 8.89593 | 1.00002 | standard |
| -0.23255 | 1.125e-06 | standard |
| 7.61672 | 0.399153 | standard |
| 7.62716 | 0.447124 | standard |
| 7.63188 | 0.464977 | standard |
| 7.64229 | 0.420069 | standard |
| 8.22801 | 0.399561 | standard |
| 8.2314 | 0.570982 | standard |
| 8.23463 | 0.417798 | standard |
| 8.24422 | 0.392758 | standard |
| 8.24763 | 0.542525 | standard |
| 8.25083 | 0.38563 | standard |
| 8.77318 | 0.687182 | standard |
| 8.7757 | 0.703658 | standard |
| 8.78334 | 0.703722 | standard |
| 8.78586 | 0.687287 | standard |
| 8.89327 | 0.990472 | standard |
| 8.89563 | 1.00002 | standard |
| -0.560162 | 1.125e-06 | standard |
| 7.61885 | 0.40764 | standard |
| 7.62748 | 0.45379 | standard |
| 7.63155 | 0.468826 | standard |
| 7.64026 | 0.424876 | standard |
| 8.22997 | 0.405079 | standard |
| 8.23267 | 0.568203 | standard |
| 8.23539 | 0.417192 | standard |
| 8.24336 | 0.393894 | standard |
| 8.24624 | 0.542136 | standard |
| 8.24893 | 0.3877 | standard |
| 8.77423 | 0.689457 | standard |
| 8.77633 | 0.705821 | standard |
| 8.78271 | 0.705859 | standard |
| 8.78481 | 0.689519 | standard |
| 8.89344 | 1.00001 | standard |
| 8.89541 | 0.999994 | standard |
| -0.849985 | 1.125e-06 | standard |
| 7.62045 | 0.413743 | standard |
| 7.62778 | 0.471194 | standard |
| 7.63126 | 0.46035 | standard |
| 7.63885 | 0.426075 | standard |
| 8.23128 | 0.395184 | standard |
| 8.23368 | 0.564292 | standard |
| 8.23591 | 0.416196 | standard |
| 8.24284 | 0.407762 | standard |
| 8.24525 | 0.564086 | standard |
| 8.24746 | 0.404144 | standard |
| 8.775 | 0.699183 | standard |
| 8.77674 | 0.715233 | standard |
| 8.78218 | 0.7051 | standard |
| 8.78406 | 0.687747 | standard |
| 8.89356 | 1.00013 | standard |
| 8.89519 | 1.00013 | standard |
| 7.62107 | 0.407066 | standard |
| 7.62789 | 0.464619 | standard |
| 7.63114 | 0.453146 | standard |
| 7.63823 | 0.420114 | standard |
| 8.23173 | 0.385165 | standard |
| 8.23402 | 0.557714 | standard |
| 8.23615 | 0.406165 | standard |
| 8.24266 | 0.406165 | standard |
| 8.24478 | 0.557714 | standard |
| 8.24707 | 0.385166 | standard |
| 8.77528 | 0.682929 | standard |
| 8.77696 | 0.699635 | standard |
| 8.78197 | 0.689404 | standard |
| 8.78378 | 0.67147 | standard |
| 8.89366 | 0.985502 | standard |
| 8.89525 | 1.00013 | standard |
| 7.62158 | 0.415476 | standard |
| 7.62807 | 0.462396 | standard |
| 7.63103 | 0.462136 | standard |
| 7.63763 | 0.414813 | standard |
| 8.23224 | 0.396183 | standard |
| 8.23431 | 0.558089 | standard |
| 8.23638 | 0.40872 | standard |
| 8.24242 | 0.408721 | standard |
| 8.2445 | 0.558089 | standard |
| 8.24656 | 0.396184 | standard |
| 8.77556 | 0.690741 | standard |
| 8.77717 | 0.708188 | standard |
| 8.78187 | 0.708204 | standard |
| 8.78348 | 0.690767 | standard |
| 8.89365 | 1.00004 | standard |
| 8.89511 | 1.00004 | standard |
| 7.62235 | 0.416248 | standard |
| 7.62832 | 0.44829 | standard |
| 7.63089 | 0.448473 | standard |
| 7.63665 | 0.401629 | standard |
| 8.23318 | 0.40038 | standard |
| 8.23483 | 0.551051 | standard |
| 8.23671 | 0.40078 | standard |
| 8.24211 | 0.403818 | standard |
| 8.24391 | 0.566431 | standard |
| 8.24569 | 0.391753 | standard |
| 8.77594 | 0.676899 | standard |
| 8.77738 | 0.693969 | standard |
| 8.78156 | 0.69398 | standard |
| 8.783 | 0.676917 | standard |
| 8.89373 | 1.0 | standard |
| 8.89497 | 0.983812 | standard |
| 7.62283 | 0.408614 | standard |
| 7.6283 | 0.452528 | standard |
| 7.63098 | 0.467295 | standard |
| 7.63637 | 0.408151 | standard |
| 8.2334 | 0.393184 | standard |
| 8.23509 | 0.562065 | standard |
| 8.2368 | 0.405258 | standard |
| 8.24188 | 0.401452 | standard |
| 8.24365 | 0.541415 | standard |
| 8.24542 | 0.38897 | standard |
| 8.77613 | 0.68094 | standard |
| 8.77748 | 0.697839 | standard |
| 8.78146 | 0.697848 | standard |
| 8.78281 | 0.680955 | standard |
| 8.89368 | 1.00075 | standard |
| 8.89502 | 0.980832 | standard |
| 7.62311 | 0.419019 | standard |
| 7.62839 | 0.465728 | standard |
| 7.63082 | 0.465728 | standard |
| 7.6361 | 0.419019 | standard |
| 8.23369 | 0.396574 | standard |
| 8.23528 | 0.556367 | standard |
| 8.23705 | 0.398022 | standard |
| 8.24179 | 0.40902 | standard |
| 8.2434 | 0.556651 | standard |
| 8.24516 | 0.384787 | standard |
| 8.77633 | 0.689206 | standard |
| 8.77758 | 0.705837 | standard |
| 8.78134 | 0.692282 | standard |
| 8.78273 | 0.674007 | standard |
| 8.89387 | 0.9818 | standard |
| 8.89503 | 1.00005 | standard |
| 7.62372 | 0.418546 | standard |
| 7.6285 | 0.464597 | standard |
| 7.63064 | 0.449181 | standard |
| 7.63549 | 0.419069 | standard |
| 8.23432 | 0.401375 | standard |
| 8.23567 | 0.543126 | standard |
| 8.23725 | 0.400277 | standard |
| 8.24156 | 0.403752 | standard |
| 8.24306 | 0.562477 | standard |
| 8.24455 | 0.391224 | standard |
| 8.77661 | 0.678548 | standard |
| 8.7778 | 0.695456 | standard |
| 8.78124 | 0.695462 | standard |
| 8.78243 | 0.678559 | standard |
| 8.89382 | 1.00005 | standard |
| 8.89493 | 1.00004 | standard |
| 7.6247 | 0.412821 | standard |
| 7.62865 | 0.455901 | standard |
| 7.63056 | 0.455612 | standard |
| 7.63467 | 0.435708 | standard |
| 8.23501 | 0.390687 | standard |
| 8.23628 | 0.56578 | standard |
| 8.23757 | 0.403861 | standard |
| 8.24123 | 0.403862 | standard |
| 8.24252 | 0.56578 | standard |
| 8.24379 | 0.390687 | standard |
| 8.77711 | 0.700714 | standard |
| 8.77799 | 0.715832 | standard |
| 8.78093 | 0.69645 | standard |
| 8.78196 | 0.679038 | standard |
| 8.89395 | 1.00024 | standard |
| 8.8948 | 1.00024 | standard |