N-methyl-N-(3-pyridylmethyl)amine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.05305 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H10N2/c1-8-5-7-3-2-4-9-6-7/h2-4,6,8H,5H2,1H3 | |
| Note 1 | 14?15 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N-methyl-N-(3-pyridylmethyl)amine | 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 | 17 | 18 | |
|---|---|---|---|---|---|---|---|---|---|
| 10 | 2.748 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 11 | 0 | 2.748 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 12 | 0 | 0 | 2.748 | 0 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 0 | 7.557 | 8.482 | 5.972 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 0 | 7.971 | 1.469 | 0 | 0 | 1.982 |
| 15 | 0 | 0 | 0 | 0 | 0 | 8.614 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 0 | 3.693 | -14.0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.693 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.615 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.74825 | 1.0 | standard |
| 3.6932 | 0.666666 | standard |
| 7.54481 | 0.0858163 | standard |
| 7.5549 | 0.0969871 | standard |
| 7.55891 | 0.0995228 | standard |
| 7.56889 | 0.0885114 | standard |
| 7.96384 | 0.102672 | standard |
| 7.97794 | 0.100471 | standard |
| 8.61079 | 0.162799 | standard |
| 8.61385 | 0.241708 | standard |
| 8.61721 | 0.285114 | standard |
| 2.74825 | 1.0 | standard |
| 3.6932 | 0.666878 | standard |
| 7.3499 | 0.045949 | standard |
| 7.49317 | 0.0627161 | standard |
| 7.56098 | 0.113085 | standard |
| 7.70241 | 0.148082 | standard |
| 7.88992 | 0.154866 | standard |
| 7.92682 | 0.111652 | standard |
| 8.0629 | 0.0434071 | standard |
| 8.10143 | 0.062214 | standard |
| 8.53408 | 0.160341 | standard |
| 8.59067 | 0.286363 | standard |
| 8.6392 | 0.247179 | standard |
| 2.74825 | 1.0 | standard |
| 3.6932 | 0.666827 | standard |
| 7.42396 | 0.0567212 | standard |
| 7.52199 | 0.075459 | standard |
| 7.56475 | 0.110618 | standard |
| 7.66191 | 0.127023 | standard |
| 7.91146 | 0.137055 | standard |
| 8.05295 | 0.072916 | standard |
| 8.59878 | 0.270179 | standard |
| 8.63183 | 0.248739 | standard |
| 2.74825 | 1.0 | standard |
| 3.6932 | 0.666727 | standard |
| 7.45941 | 0.0633741 | standard |
| 7.53358 | 0.081615 | standard |
| 7.56491 | 0.108606 | standard |
| 7.63872 | 0.116688 | standard |
| 7.92421 | 0.127763 | standard |
| 8.03031 | 0.079248 | standard |
| 8.60296 | 0.26277 | standard |
| 8.62791 | 0.250899 | standard |
| 2.74825 | 1.0 | standard |
| 3.6932 | 0.666702 | standard |
| 7.4709 | 0.0657051 | standard |
| 7.53704 | 0.0838342 | standard |
| 7.56467 | 0.108047 | standard |
| 7.63049 | 0.11306 | standard |
| 7.92875 | 0.124846 | standard |
| 8.02305 | 0.0815602 | standard |
| 8.60432 | 0.259861 | standard |
| 8.62662 | 0.252106 | standard |
| 2.74825 | 1.0 | standard |
| 3.6932 | 0.666698 | standard |
| 7.48001 | 0.0676012 | standard |
| 7.53968 | 0.0854448 | standard |
| 7.56444 | 0.107324 | standard |
| 7.6238 | 0.110329 | standard |
| 7.93246 | 0.122393 | standard |
| 8.01727 | 0.083426 | standard |
| 8.60545 | 0.258052 | standard |
| 8.62553 | 0.253263 | standard |
| 2.74825 | 1.0 | standard |
| 3.6932 | 0.666685 | standard |
| 7.51964 | 0.0784246 | standard |
| 7.5497 | 0.0908558 | standard |
| 7.56187 | 0.104337 | standard |
| 7.59178 | 0.0972003 | standard |
| 7.95065 | 0.1119 | standard |
| 7.99294 | 0.0919395 | standard |
| 8.61049 | 0.248946 | standard |
| 8.62065 | 0.260535 | standard |
| 2.74825 | 1.0 | standard |
| 3.6932 | 0.666428 | standard |
| 7.53242 | 0.0817905 | standard |
| 7.55242 | 0.0932516 | standard |
| 7.56054 | 0.102829 | standard |
| 7.58049 | 0.0928344 | standard |
| 7.95707 | 0.108152 | standard |
| 7.9853 | 0.095324 | standard |
| 8.61219 | 0.24582 | standard |
| 8.61896 | 0.266401 | standard |
| 2.74825 | 1.0 | standard |
| 3.6932 | 0.66664 | standard |
| 7.53867 | 0.0831195 | standard |
| 7.55366 | 0.0944834 | standard |
| 7.55977 | 0.101621 | standard |
| 7.57474 | 0.0913564 | standard |
| 7.96045 | 0.106275 | standard |
| 7.98159 | 0.0975006 | standard |
| 8.61304 | 0.243884 | standard |
| 8.61816 | 0.27311 | standard |
| 2.74825 | 1.0 | standard |
| 3.6932 | 0.66663 | standard |
| 7.54243 | 0.0844644 | standard |
| 7.55442 | 0.095836 | standard |
| 7.55929 | 0.100539 | standard |
| 7.57127 | 0.0899425 | standard |
| 7.96248 | 0.10488 | standard |
| 7.97942 | 0.098585 | standard |
| 8.61037 | 0.168194 | standard |
| 8.61354 | 0.242589 | standard |
| 8.61764 | 0.281501 | standard |
| 2.74825 | 1.0 | standard |
| 3.6932 | 0.666573 | standard |
| 7.54481 | 0.0858183 | standard |
| 7.5549 | 0.0969711 | standard |
| 7.55891 | 0.0995169 | standard |
| 7.56889 | 0.0885044 | standard |
| 7.96384 | 0.102625 | standard |
| 7.97794 | 0.100469 | standard |
| 8.61079 | 0.162779 | standard |
| 8.61385 | 0.241684 | standard |
| 8.61721 | 0.285098 | standard |
| 2.74825 | 1.0 | standard |
| 3.6932 | 0.666521 | standard |
| 7.54659 | 0.0860564 | standard |
| 7.55519 | 0.0973731 | standard |
| 7.55862 | 0.0993854 | standard |
| 7.56721 | 0.0882924 | standard |
| 7.96482 | 0.103191 | standard |
| 7.97689 | 0.101227 | standard |
| 8.61117 | 0.159142 | standard |
| 8.61403 | 0.239721 | standard |
| 8.61697 | 0.294219 | standard |
| 2.74825 | 1.0 | standard |
| 3.6932 | 0.666649 | standard |
| 7.54729 | 0.0866183 | standard |
| 7.55538 | 0.0983467 | standard |
| 7.55852 | 0.099119 | standard |
| 7.56661 | 0.0875933 | standard |
| 7.96521 | 0.101573 | standard |
| 7.9765 | 0.100485 | standard |
| 8.61148 | 0.158722 | standard |
| 8.61413 | 0.240273 | standard |
| 8.61685 | 0.29627 | standard |
| 2.74825 | 1.0 | standard |
| 3.6932 | 0.666567 | standard |
| 7.54788 | 0.0866613 | standard |
| 7.55548 | 0.0982979 | standard |
| 7.55843 | 0.0990922 | standard |
| 7.56602 | 0.0875363 | standard |
| 7.96556 | 0.102428 | standard |
| 7.9761 | 0.100606 | standard |
| 8.61149 | 0.15597 | standard |
| 8.61424 | 0.240089 | standard |
| 8.61673 | 0.299286 | standard |
| 2.74825 | 1.0 | standard |
| 3.6932 | 0.666547 | standard |
| 7.54897 | 0.0869104 | standard |
| 7.55566 | 0.0981584 | standard |
| 7.55834 | 0.0986149 | standard |
| 7.56503 | 0.0873874 | standard |
| 7.9661 | 0.102752 | standard |
| 7.97551 | 0.102172 | standard |
| 8.61053 | 0.132538 | standard |
| 8.61189 | 0.151759 | standard |
| 8.61444 | 0.24153 | standard |
| 8.61658 | 0.308059 | standard |
| 2.74825 | 1.0 | standard |
| 3.6932 | 0.666627 | standard |
| 7.54937 | 0.0869235 | standard |
| 7.55566 | 0.0978977 | standard |
| 7.55824 | 0.0982745 | standard |
| 7.56453 | 0.0874155 | standard |
| 7.96635 | 0.101364 | standard |
| 7.97526 | 0.100826 | standard |
| 8.61071 | 0.132633 | standard |
| 8.61197 | 0.151054 | standard |
| 8.61444 | 0.240431 | standard |
| 8.61649 | 0.307143 | standard |
| 2.74825 | 1.0 | standard |
| 3.6932 | 0.666629 | standard |
| 7.54977 | 0.0869705 | standard |
| 7.55576 | 0.098417 | standard |
| 7.55814 | 0.0987427 | standard |
| 7.56423 | 0.0872782 | standard |
| 7.9666 | 0.101989 | standard |
| 7.97501 | 0.101499 | standard |
| 8.6109 | 0.132581 | standard |
| 8.61204 | 0.148846 | standard |
| 8.61454 | 0.241629 | standard |
| 8.61643 | 0.313219 | standard |
| 2.74825 | 1.0 | standard |
| 3.6932 | 0.666614 | standard |
| 7.55145 | 0.0871735 | standard |
| 7.55604 | 0.097814 | standard |
| 7.55796 | 0.0978001 | standard |
| 7.56255 | 0.0871705 | standard |
| 7.96754 | 0.102447 | standard |
| 7.97408 | 0.101184 | standard |
| 8.61249 | 0.144684 | standard |
| 8.61475 | 0.245883 | standard |
| 8.61606 | 0.317988 | standard |