3-Piperidin-1-ylpyridine-2-carbonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02341 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H13N3/c12-9-10-11(5-4-6-13-10)14-7-2-1-3-8-14/h4-6H,1-3,7-8H2 | |
| Note 1 | 17,18,19,20?244,25,26,27 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-Piperidin-1-ylpyridine-2-carbonitrile | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | 1.619 | -14.0 | 6.379 | 6.379 | 6.379 | 6.379 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 1.619 | 6.379 | 6.379 | 6.379 | 6.379 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 1.761 | -14.0 | 0 | 0 | 0 | 0 | 0 | 7.801 | 3.711 | 0 | 0 |
| 18 | 0 | 0 | 0 | 1.761 | 0 | 0 | 0 | 0 | 0 | 3.711 | 7.801 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 1.761 | -14.0 | 0 | 0 | 0 | 0 | 0 | 7.801 | 3.711 |
| 20 | 0 | 0 | 0 | 0 | 0 | 1.761 | 0 | 0 | 0 | 0 | 0 | 3.711 | 7.801 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 7.628 | 9.617 | 5.066 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.739 | 1.331 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.236 | 0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.221 | -14.0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.221 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.221 | -14.0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.221 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.59788 | 0.08627 | standard |
| 1.60819 | 0.317416 | standard |
| 1.61869 | 0.530764 | standard |
| 1.6292 | 0.416909 | standard |
| 1.63956 | 0.13981 | standard |
| 1.74176 | 0.269339 | standard |
| 1.7519 | 0.681937 | standard |
| 1.76148 | 0.843908 | standard |
| 1.77122 | 0.615844 | standard |
| 1.78153 | 0.211681 | standard |
| 3.21151 | 0.804457 | standard |
| 3.22103 | 1.00009 | standard |
| 3.23038 | 0.803448 | standard |
| 7.61514 | 0.236744 | standard |
| 7.62357 | 0.247154 | standard |
| 7.63109 | 0.3201 | standard |
| 7.63951 | 0.312908 | standard |
| 7.73061 | 0.415591 | standard |
| 7.73205 | 0.417504 | standard |
| 7.7467 | 0.322129 | standard |
| 7.74792 | 0.320222 | standard |
| 8.23113 | 0.385188 | standard |
| 8.23236 | 0.391562 | standard |
| 8.23925 | 0.384965 | standard |
| 8.24072 | 0.377471 | standard |
| 1.6931 | 1.0 | standard |
| 1.88627 | 0.319759 | standard |
| 3.102 | 0.42086 | standard |
| 3.23109 | 0.599654 | standard |
| 7.37757 | 0.027739 | standard |
| 7.48425 | 0.0291101 | standard |
| 7.62015 | 0.324041 | standard |
| 7.66609 | 0.400856 | standard |
| 7.7188 | 0.674929 | standard |
| 7.90132 | 0.0556123 | standard |
| 7.96966 | 0.0300371 | standard |
| 8.16402 | 0.228492 | standard |
| 8.23052 | 0.231719 | standard |
| 8.32144 | 0.147207 | standard |
| 1.67562 | 1.0 | standard |
| 1.84874 | 0.329498 | standard |
| 3.13867 | 0.472042 | standard |
| 3.22776 | 0.653078 | standard |
| 7.46828 | 0.0449223 | standard |
| 7.53939 | 0.0441202 | standard |
| 7.62876 | 0.313743 | standard |
| 7.69672 | 0.635017 | standard |
| 7.84191 | 0.0665215 | standard |
| 8.04217 | 0.0149211 | standard |
| 8.18681 | 0.242185 | standard |
| 8.22297 | 0.243104 | standard |
| 8.25431 | 0.224227 | standard |
| 8.29078 | 0.180416 | standard |
| 1.68168 | 1.0 | standard |
| 1.75475 | 0.625663 | standard |
| 1.8289 | 0.367741 | standard |
| 3.15792 | 0.545521 | standard |
| 3.22693 | 0.723657 | standard |
| 7.51241 | 0.0662989 | standard |
| 7.56789 | 0.0660021 | standard |
| 7.6326 | 0.329961 | standard |
| 7.69013 | 0.716834 | standard |
| 7.71577 | 0.493298 | standard |
| 7.81294 | 0.0891626 | standard |
| 7.83427 | 0.0601433 | standard |
| 8.07351 | 0.0106261 | standard |
| 8.19881 | 0.272257 | standard |
| 8.22203 | 0.273823 | standard |
| 8.25276 | 0.251093 | standard |
| 8.27618 | 0.218435 | standard |
| 1.68964 | 1.0 | standard |
| 1.75798 | 0.696757 | standard |
| 1.82187 | 0.423064 | standard |
| 3.16433 | 0.635187 | standard |
| 3.22655 | 0.827751 | standard |
| 7.52675 | 0.084796 | standard |
| 7.57693 | 0.085548 | standard |
| 7.63349 | 0.370703 | standard |
| 7.68676 | 0.635933 | standard |
| 7.71625 | 0.535028 | standard |
| 7.80357 | 0.111698 | standard |
| 7.8217 | 0.0815921 | standard |
| 8.20287 | 0.314475 | standard |
| 8.22229 | 0.316914 | standard |
| 8.2519 | 0.291196 | standard |
| 8.27136 | 0.259024 | standard |
| 1.6219 | 0.377812 | standard |
| 1.67442 | 0.967997 | standard |
| 1.70018 | 1.0 | standard |
| 1.7593 | 0.778057 | standard |
| 1.81622 | 0.480832 | standard |
| 3.16948 | 0.729865 | standard |
| 3.22606 | 0.93498 | standard |
| 7.53802 | 0.104861 | standard |
| 7.58395 | 0.107373 | standard |
| 7.63412 | 0.412176 | standard |
| 7.68054 | 0.586992 | standard |
| 7.6997 | 0.587189 | standard |
| 7.71674 | 0.580541 | standard |
| 7.79615 | 0.139981 | standard |
| 7.81172 | 0.109033 | standard |
| 8.20615 | 0.357732 | standard |
| 8.2226 | 0.361216 | standard |
| 8.25108 | 0.335765 | standard |
| 8.26755 | 0.305525 | standard |
| 1.58608 | 0.210056 | standard |
| 1.61509 | 0.421147 | standard |
| 1.64426 | 0.442518 | standard |
| 1.67118 | 0.249128 | standard |
| 1.70799 | 0.375092 | standard |
| 1.7339 | 0.730023 | standard |
| 1.76199 | 0.830827 | standard |
| 1.79022 | 0.548448 | standard |
| 1.81959 | 0.173859 | standard |
| 3.19365 | 0.805901 | standard |
| 3.22251 | 1.00001 | standard |
| 3.24829 | 0.7737 | standard |
| 7.58642 | 0.17514 | standard |
| 7.61093 | 0.189957 | standard |
| 7.63449 | 0.383148 | standard |
| 7.65893 | 0.421056 | standard |
| 7.71709 | 0.501416 | standard |
| 7.72256 | 0.516669 | standard |
| 7.76476 | 0.23279 | standard |
| 7.77036 | 0.220218 | standard |
| 8.22122 | 0.390964 | standard |
| 8.2268 | 0.398722 | standard |
| 8.2454 | 0.378665 | standard |
| 8.25097 | 0.365281 | standard |
| 1.57792 | 0.0697465 | standard |
| 1.59639 | 0.252658 | standard |
| 1.61681 | 0.474963 | standard |
| 1.63723 | 0.428691 | standard |
| 1.65607 | 0.173344 | standard |
| 1.7237 | 0.307909 | standard |
| 1.74293 | 0.698295 | standard |
| 1.76173 | 0.838079 | standard |
| 1.78113 | 0.573635 | standard |
| 1.80158 | 0.187523 | standard |
| 3.20239 | 0.805328 | standard |
| 3.22144 | 1.00001 | standard |
| 3.23963 | 0.795398 | standard |
| 7.60127 | 0.201516 | standard |
| 7.61783 | 0.218579 | standard |
| 7.63328 | 0.349861 | standard |
| 7.64981 | 0.366739 | standard |
| 7.72347 | 0.465991 | standard |
| 7.72657 | 0.471476 | standard |
| 7.75533 | 0.270657 | standard |
| 7.75861 | 0.264313 | standard |
| 8.2262 | 0.389814 | standard |
| 8.22935 | 0.398806 | standard |
| 8.24246 | 0.377622 | standard |
| 8.24581 | 0.367453 | standard |
| 1.58748 | 0.075876 | standard |
| 1.60225 | 0.282953 | standard |
| 1.61784 | 0.505548 | standard |
| 1.6334 | 0.42488 | standard |
| 1.64846 | 0.152954 | standard |
| 1.7325 | 0.287199 | standard |
| 1.74737 | 0.690003 | standard |
| 1.7616 | 0.840214 | standard |
| 1.77624 | 0.593693 | standard |
| 1.79166 | 0.198688 | standard |
| 3.20693 | 0.804573 | standard |
| 3.22116 | 1.0 | standard |
| 3.23506 | 0.799998 | standard |
| 7.6083 | 0.220777 | standard |
| 7.6208 | 0.233499 | standard |
| 7.63228 | 0.332058 | standard |
| 7.64486 | 0.340055 | standard |
| 7.72693 | 0.438785 | standard |
| 7.72921 | 0.442331 | standard |
| 7.75086 | 0.292331 | standard |
| 7.75314 | 0.288378 | standard |
| 8.22857 | 0.384005 | standard |
| 8.23088 | 0.392307 | standard |
| 8.241 | 0.386702 | standard |
| 8.24307 | 0.376661 | standard |
| 1.59363 | 0.0814271 | standard |
| 1.60582 | 0.302725 | standard |
| 1.61838 | 0.520836 | standard |
| 1.63094 | 0.420747 | standard |
| 1.64327 | 0.144318 | standard |
| 1.73802 | 0.276027 | standard |
| 1.75009 | 0.684465 | standard |
| 1.76155 | 0.841484 | standard |
| 1.77325 | 0.608089 | standard |
| 1.78559 | 0.205888 | standard |
| 3.20967 | 0.803798 | standard |
| 3.22105 | 1.00001 | standard |
| 3.23229 | 0.800398 | standard |
| 7.61246 | 0.230425 | standard |
| 7.62248 | 0.240037 | standard |
| 7.63159 | 0.327324 | standard |
| 7.64169 | 0.321482 | standard |
| 7.72909 | 0.423544 | standard |
| 7.73091 | 0.425965 | standard |
| 7.74834 | 0.310016 | standard |
| 7.74994 | 0.307465 | standard |
| 8.23009 | 0.38175 | standard |
| 8.23172 | 0.388577 | standard |
| 8.24004 | 0.388581 | standard |
| 8.24167 | 0.381751 | standard |
| 1.59788 | 0.086237 | standard |
| 1.60819 | 0.317222 | standard |
| 1.61869 | 0.531012 | standard |
| 1.6292 | 0.416608 | standard |
| 1.63956 | 0.139675 | standard |
| 1.74176 | 0.269059 | standard |
| 1.7519 | 0.6821 | standard |
| 1.76148 | 0.843419 | standard |
| 1.77122 | 0.616069 | standard |
| 1.78153 | 0.211553 | standard |
| 3.21151 | 0.804145 | standard |
| 3.22103 | 1.0001 | standard |
| 3.23038 | 0.802802 | standard |
| 7.61514 | 0.236659 | standard |
| 7.62357 | 0.247065 | standard |
| 7.63109 | 0.319987 | standard |
| 7.63951 | 0.312797 | standard |
| 7.73061 | 0.415446 | standard |
| 7.73205 | 0.417358 | standard |
| 7.7467 | 0.322015 | standard |
| 7.74792 | 0.320109 | standard |
| 8.23113 | 0.385053 | standard |
| 8.23236 | 0.391425 | standard |
| 8.23925 | 0.38483 | standard |
| 8.24072 | 0.377338 | standard |
| 1.60095 | 0.0899193 | standard |
| 1.60987 | 0.328227 | standard |
| 1.61888 | 0.536437 | standard |
| 1.62791 | 0.41253 | standard |
| 1.63683 | 0.136152 | standard |
| 1.74449 | 0.264068 | standard |
| 1.75322 | 0.677165 | standard |
| 1.76144 | 0.84365 | standard |
| 1.76977 | 0.620949 | standard |
| 1.77863 | 0.214591 | standard |
| 3.21285 | 0.803777 | standard |
| 3.22098 | 1.00002 | standard |
| 3.22903 | 0.801787 | standard |
| 7.61702 | 0.24094 | standard |
| 7.62426 | 0.251679 | standard |
| 7.63069 | 0.314131 | standard |
| 7.63792 | 0.306141 | standard |
| 7.73179 | 0.413861 | standard |
| 7.73286 | 0.415322 | standard |
| 7.74539 | 0.320107 | standard |
| 7.74669 | 0.318056 | standard |
| 8.23166 | 0.373828 | standard |
| 8.23297 | 0.381613 | standard |
| 8.23884 | 0.389142 | standard |
| 8.23993 | 0.382555 | standard |
| 1.60217 | 0.091721 | standard |
| 1.61053 | 0.333808 | standard |
| 1.61895 | 0.539189 | standard |
| 1.62739 | 0.411005 | standard |
| 1.63572 | 0.134724 | standard |
| 1.74559 | 0.26278 | standard |
| 1.75374 | 0.677362 | standard |
| 1.76142 | 0.843737 | standard |
| 1.76923 | 0.625539 | standard |
| 1.77747 | 0.216762 | standard |
| 3.21339 | 0.803554 | standard |
| 3.22098 | 1.00002 | standard |
| 3.2285 | 0.80372 | standard |
| 7.61781 | 0.243344 | standard |
| 7.62445 | 0.25359 | standard |
| 7.63059 | 0.311879 | standard |
| 7.63733 | 0.303995 | standard |
| 7.73208 | 0.39891 | standard |
| 7.73335 | 0.400619 | standard |
| 7.745 | 0.327948 | standard |
| 7.74607 | 0.326205 | standard |
| 8.23198 | 0.37993 | standard |
| 8.23305 | 0.386713 | standard |
| 8.23861 | 0.386714 | standard |
| 8.23968 | 0.37993 | standard |
| 1.60329 | 0.0930739 | standard |
| 1.61111 | 0.339496 | standard |
| 1.61901 | 0.540521 | standard |
| 1.62692 | 0.408326 | standard |
| 1.63476 | 0.132863 | standard |
| 1.74655 | 0.260326 | standard |
| 1.7542 | 0.673742 | standard |
| 1.7614 | 0.843105 | standard |
| 1.76872 | 0.626666 | standard |
| 1.77643 | 0.218524 | standard |
| 3.21385 | 0.802356 | standard |
| 3.22098 | 1.00002 | standard |
| 3.22802 | 0.802428 | standard |
| 7.61841 | 0.2444 | standard |
| 7.62475 | 0.255255 | standard |
| 7.63039 | 0.309925 | standard |
| 7.63673 | 0.301456 | standard |
| 7.7326 | 0.40391 | standard |
| 7.73363 | 0.405343 | standard |
| 7.74458 | 0.328868 | standard |
| 7.74561 | 0.32722 | standard |
| 8.23224 | 0.377888 | standard |
| 8.23328 | 0.384784 | standard |
| 8.23848 | 0.384785 | standard |
| 8.23952 | 0.377888 | standard |
| 1.60514 | 0.0954412 | standard |
| 1.61207 | 0.345621 | standard |
| 1.6191 | 0.541805 | standard |
| 1.62614 | 0.400462 | standard |
| 1.63313 | 0.13081 | standard |
| 1.74817 | 0.256848 | standard |
| 1.75497 | 0.66768 | standard |
| 1.7614 | 0.842203 | standard |
| 1.76789 | 0.630145 | standard |
| 1.77474 | 0.22106 | standard |
| 3.21462 | 0.801536 | standard |
| 3.22096 | 1.00003 | standard |
| 3.22724 | 0.801677 | standard |
| 7.6195 | 0.24658 | standard |
| 7.62515 | 0.257356 | standard |
| 7.6302 | 0.305885 | standard |
| 7.63584 | 0.297192 | standard |
| 7.73327 | 0.399832 | standard |
| 7.73415 | 0.401123 | standard |
| 7.74386 | 0.333067 | standard |
| 7.74474 | 0.331589 | standard |
| 8.2326 | 0.377989 | standard |
| 8.2335 | 0.384626 | standard |
| 8.23816 | 0.384627 | standard |
| 8.23906 | 0.377989 | standard |
| 1.60586 | 0.0965829 | standard |
| 1.61248 | 0.34752 | standard |
| 1.61914 | 0.545083 | standard |
| 1.62581 | 0.400178 | standard |
| 1.6324 | 0.130737 | standard |
| 1.74884 | 0.255693 | standard |
| 1.7553 | 0.666807 | standard |
| 1.76139 | 0.842407 | standard |
| 1.76752 | 0.632657 | standard |
| 1.77403 | 0.222386 | standard |
| 3.21497 | 0.803327 | standard |
| 3.22094 | 1.00017 | standard |
| 3.22693 | 0.801335 | standard |
| 7.61999 | 0.248422 | standard |
| 7.62524 | 0.258879 | standard |
| 7.6301 | 0.305033 | standard |
| 7.63535 | 0.296487 | standard |
| 7.73356 | 0.401013 | standard |
| 7.73435 | 0.402177 | standard |
| 7.74366 | 0.337159 | standard |
| 7.74445 | 0.335832 | standard |
| 8.2328 | 0.380878 | standard |
| 8.2336 | 0.387122 | standard |
| 8.23806 | 0.387123 | standard |
| 8.23886 | 0.380878 | standard |
| 1.60655 | 0.097423 | standard |
| 1.61282 | 0.350899 | standard |
| 1.61916 | 0.5458 | standard |
| 1.62551 | 0.398089 | standard |
| 1.6318 | 0.128953 | standard |
| 1.74943 | 0.253971 | standard |
| 1.7556 | 0.666438 | standard |
| 1.76139 | 0.842117 | standard |
| 1.76721 | 0.634402 | standard |
| 1.77342 | 0.222561 | standard |
| 3.21529 | 0.805646 | standard |
| 3.22093 | 1.00027 | standard |
| 3.22662 | 0.801204 | standard |
| 7.62039 | 0.249371 | standard |
| 7.62544 | 0.260165 | standard |
| 7.63 | 0.303948 | standard |
| 7.63505 | 0.295017 | standard |
| 7.7337 | 0.39063 | standard |
| 7.7346 | 0.391994 | standard |
| 7.74331 | 0.331602 | standard |
| 7.74421 | 0.330049 | standard |
| 8.23302 | 0.385051 | standard |
| 8.2337 | 0.390751 | standard |
| 8.23796 | 0.390751 | standard |
| 8.23864 | 0.385051 | standard |
| 1.60959 | 0.102758 | standard |
| 1.61439 | 0.36261 | standard |
| 1.61929 | 0.544775 | standard |
| 1.62416 | 0.385019 | standard |
| 1.629 | 0.122043 | standard |
| 1.75217 | 0.247694 | standard |
| 1.7569 | 0.651731 | standard |
| 1.76135 | 0.840583 | standard |
| 1.76584 | 0.637151 | standard |
| 1.77061 | 0.22852 | standard |
| 3.21656 | 0.796823 | standard |
| 3.22096 | 1.00001 | standard |
| 3.22528 | 0.79847 | standard |
| 7.62217 | 0.252502 | standard |
| 7.62604 | 0.263488 | standard |
| 7.6295 | 0.296498 | standard |
| 7.63347 | 0.286817 | standard |
| 7.73483 | 0.377028 | standard |
| 7.73556 | 0.378299 | standard |
| 7.74231 | 0.346562 | standard |
| 7.74283 | 0.345545 | standard |
| 8.23355 | 0.365821 | standard |
| 8.2343 | 0.373814 | standard |
| 8.23752 | 0.387525 | standard |
| 8.23801 | 0.381832 | standard |