N-methyl-[6-(2-furyl)pyrid-3-yl]methylamine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02987 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H12N2O/c1-12-7-9-4-5-10(13-8-9)11-3-2-6-14-11/h2-6,8,12H,7H2,1H3 | |
| Note 1 | 18?19?22 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N-methyl-[6-(2-furyl)pyrid-3-yl]methylamine | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | 2.762 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 2.762 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 2.762 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 6.678 | 1.075 | 0 | 0 | 1.683 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 7.724 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 7.999 | 7.45 | 0 | 0 | 0 | 3.264 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 7.9 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.57 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.293 | -14.0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.293 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.18 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.76164 | 1.0 | standard |
| 4.29307 | 0.665911 | standard |
| 6.67791 | 0.228602 | standard |
| 7.17724 | 0.207547 | standard |
| 7.18265 | 0.207547 | standard |
| 7.72392 | 0.28112 | standard |
| 7.72474 | 0.281121 | standard |
| 7.89314 | 0.173881 | standard |
| 7.90554 | 0.221535 | standard |
| 7.99086 | 0.118678 | standard |
| 7.99628 | 0.120936 | standard |
| 8.00324 | 0.0965331 | standard |
| 8.00867 | 0.0934383 | standard |
| 8.56854 | 0.237205 | standard |
| 8.57104 | 0.237205 | standard |
| 2.76164 | 1.0 | standard |
| 4.29307 | 0.666821 | standard |
| 6.67761 | 0.228612 | standard |
| 7.15551 | 0.170415 | standard |
| 7.2033 | 0.187745 | standard |
| 7.39171 | 0.0123341 | standard |
| 7.71842 | 0.296483 | standard |
| 7.73206 | 0.298507 | standard |
| 7.93481 | 0.516683 | standard |
| 7.9917 | 0.236135 | standard |
| 8.11626 | 0.0230541 | standard |
| 8.18004 | 0.0262871 | standard |
| 8.5509 | 0.240481 | standard |
| 8.58895 | 0.236306 | standard |
| 2.76164 | 1.0 | standard |
| 4.29307 | 0.666744 | standard |
| 6.67771 | 0.227971 | standard |
| 7.15822 | 0.182276 | standard |
| 7.20037 | 0.198676 | standard |
| 7.33864 | 0.00708612 | standard |
| 7.72013 | 0.28506 | standard |
| 7.72884 | 0.285523 | standard |
| 7.81024 | 0.058607 | standard |
| 7.9372 | 0.425733 | standard |
| 7.98972 | 0.197333 | standard |
| 8.06974 | 0.0303053 | standard |
| 8.11411 | 0.034732 | standard |
| 8.55724 | 0.237589 | standard |
| 8.58254 | 0.237545 | standard |
| 2.76164 | 1.0 | standard |
| 4.29307 | 0.663818 | standard |
| 6.67781 | 0.227206 | standard |
| 7.1623 | 0.19123 | standard |
| 7.19673 | 0.20702 | standard |
| 7.72105 | 0.281832 | standard |
| 7.72765 | 0.28199 | standard |
| 7.83559 | 0.0680933 | standard |
| 7.92788 | 0.340138 | standard |
| 7.95347 | 0.239051 | standard |
| 7.98924 | 0.177546 | standard |
| 8.04713 | 0.0391576 | standard |
| 8.08237 | 0.0428021 | standard |
| 8.56027 | 0.236331 | standard |
| 8.57931 | 0.236313 | standard |
| 2.76164 | 1.0 | standard |
| 4.29307 | 0.666359 | standard |
| 6.67779 | 0.227343 | standard |
| 7.16391 | 0.194419 | standard |
| 7.19534 | 0.209344 | standard |
| 7.72154 | 0.28275 | standard |
| 7.72714 | 0.282852 | standard |
| 7.84385 | 0.075307 | standard |
| 7.92597 | 0.326451 | standard |
| 7.95727 | 0.212867 | standard |
| 7.98925 | 0.171419 | standard |
| 8.04007 | 0.0435703 | standard |
| 8.072 | 0.0465673 | standard |
| 8.56135 | 0.236434 | standard |
| 8.57833 | 0.236421 | standard |
| 2.76164 | 1.0 | standard |
| 4.29307 | 0.666663 | standard |
| 6.67789 | 0.227309 | standard |
| 7.16523 | 0.197819 | standard |
| 7.19411 | 0.210611 | standard |
| 7.72181 | 0.282219 | standard |
| 7.72686 | 0.282292 | standard |
| 7.85033 | 0.0833559 | standard |
| 7.92442 | 0.316342 | standard |
| 7.96025 | 0.197025 | standard |
| 7.98941 | 0.166077 | standard |
| 8.03467 | 0.0476641 | standard |
| 8.06392 | 0.0499274 | standard |
| 8.56215 | 0.236274 | standard |
| 8.57743 | 0.236265 | standard |
| 2.76164 | 1.0 | standard |
| 4.29307 | 0.665827 | standard |
| 6.67786 | 0.227169 | standard |
| 7.17209 | 0.206151 | standard |
| 7.1877 | 0.207989 | standard |
| 7.72307 | 0.281898 | standard |
| 7.72559 | 0.281906 | standard |
| 7.87774 | 0.130833 | standard |
| 7.91496 | 0.265889 | standard |
| 7.97633 | 0.145987 | standard |
| 7.99207 | 0.140707 | standard |
| 8.01355 | 0.072719 | standard |
| 8.02924 | 0.0730905 | standard |
| 8.56603 | 0.237619 | standard |
| 8.57355 | 0.237618 | standard |
| 2.76164 | 1.0 | standard |
| 4.29307 | 0.666596 | standard |
| 6.67791 | 0.228701 | standard |
| 7.17463 | 0.208012 | standard |
| 7.18525 | 0.208012 | standard |
| 7.72349 | 0.28135 | standard |
| 7.72517 | 0.281352 | standard |
| 7.88576 | 0.151336 | standard |
| 7.9106 | 0.244586 | standard |
| 7.98315 | 0.132215 | standard |
| 7.99388 | 0.132219 | standard |
| 8.008 | 0.0842942 | standard |
| 8.01866 | 0.0825845 | standard |
| 8.56729 | 0.2373 | standard |
| 8.57229 | 0.2373 | standard |
| 2.76164 | 1.0 | standard |
| 4.29307 | 0.666205 | standard |
| 6.67791 | 0.224962 | standard |
| 7.17591 | 0.207624 | standard |
| 7.18397 | 0.207624 | standard |
| 7.72365 | 0.281226 | standard |
| 7.7249 | 0.281227 | standard |
| 7.88953 | 0.162329 | standard |
| 7.90817 | 0.233199 | standard |
| 7.98691 | 0.125441 | standard |
| 7.99498 | 0.126682 | standard |
| 8.00553 | 0.0903126 | standard |
| 8.01361 | 0.0878127 | standard |
| 8.56791 | 0.237241 | standard |
| 8.57167 | 0.237241 | standard |
| 2.76164 | 1.0 | standard |
| 4.29307 | 0.666815 | standard |
| 6.67791 | 0.227602 | standard |
| 7.17675 | 0.207842 | standard |
| 7.18319 | 0.207675 | standard |
| 7.72377 | 0.278917 | standard |
| 7.72488 | 0.278918 | standard |
| 7.89171 | 0.169179 | standard |
| 7.90663 | 0.226374 | standard |
| 7.98928 | 0.121615 | standard |
| 7.99568 | 0.123444 | standard |
| 8.00414 | 0.0941494 | standard |
| 8.01055 | 0.0913358 | standard |
| 8.56826 | 0.236482 | standard |
| 8.57132 | 0.236482 | standard |
| 2.76164 | 1.0 | standard |
| 4.29307 | 0.666668 | standard |
| 6.67791 | 0.228707 | standard |
| 7.17724 | 0.207641 | standard |
| 7.18265 | 0.207641 | standard |
| 7.72392 | 0.28125 | standard |
| 7.72474 | 0.281251 | standard |
| 7.89314 | 0.17396 | standard |
| 7.90554 | 0.221636 | standard |
| 7.99086 | 0.118733 | standard |
| 7.99628 | 0.120991 | standard |
| 8.00324 | 0.0965771 | standard |
| 8.00867 | 0.0934812 | standard |
| 8.56854 | 0.237314 | standard |
| 8.57104 | 0.237314 | standard |
| 2.76164 | 1.0 | standard |
| 4.29307 | 0.667543 | standard |
| 6.67791 | 0.230166 | standard |
| 7.17763 | 0.207822 | standard |
| 7.18225 | 0.207822 | standard |
| 7.72389 | 0.276687 | standard |
| 7.72476 | 0.276687 | standard |
| 7.89414 | 0.177401 | standard |
| 7.90474 | 0.218359 | standard |
| 7.99205 | 0.116948 | standard |
| 7.99668 | 0.119427 | standard |
| 8.00265 | 0.0984475 | standard |
| 8.00728 | 0.0952521 | standard |
| 8.56872 | 0.237438 | standard |
| 8.57086 | 0.237438 | standard |
| 2.76164 | 1.0 | standard |
| 4.29307 | 0.66593 | standard |
| 6.67791 | 0.226118 | standard |
| 7.17783 | 0.20755 | standard |
| 7.18216 | 0.20755 | standard |
| 7.72407 | 0.284927 | standard |
| 7.72459 | 0.284928 | standard |
| 7.89453 | 0.178564 | standard |
| 7.90445 | 0.21678 | standard |
| 7.99255 | 0.116348 | standard |
| 7.99678 | 0.118783 | standard |
| 8.00245 | 0.0991329 | standard |
| 8.00669 | 0.0960602 | standard |
| 8.56882 | 0.238517 | standard |
| 8.57077 | 0.238517 | standard |
| 2.76164 | 1.0 | standard |
| 4.29307 | 0.665265 | standard |
| 6.67791 | 0.227117 | standard |
| 7.17793 | 0.207611 | standard |
| 7.18196 | 0.207611 | standard |
| 7.72395 | 0.276352 | standard |
| 7.7247 | 0.276352 | standard |
| 7.89483 | 0.179655 | standard |
| 7.90415 | 0.215489 | standard |
| 7.99294 | 0.115405 | standard |
| 7.99698 | 0.11797 | standard |
| 8.00225 | 0.0995941 | standard |
| 8.00629 | 0.0964188 | standard |
| 8.5688 | 0.237111 | standard |
| 8.57068 | 0.237111 | standard |
| 2.76164 | 1.0 | standard |
| 4.29307 | 0.666785 | standard |
| 6.67791 | 0.234127 | standard |
| 7.17817 | 0.207222 | standard |
| 7.18176 | 0.207771 | standard |
| 7.72406 | 0.281299 | standard |
| 7.72459 | 0.281299 | standard |
| 7.89542 | 0.181823 | standard |
| 7.90365 | 0.213725 | standard |
| 7.99363 | 0.114589 | standard |
| 7.99718 | 0.117251 | standard |
| 8.00185 | 0.100602 | standard |
| 8.0055 | 0.0973329 | standard |
| 8.56889 | 0.236064 | standard |
| 8.57059 | 0.236064 | standard |
| 2.76164 | 1.0 | standard |
| 4.29307 | 0.664527 | standard |
| 6.67791 | 0.227783 | standard |
| 7.17822 | 0.207199 | standard |
| 7.18166 | 0.207199 | standard |
| 7.72408 | 0.285256 | standard |
| 7.72447 | 0.285256 | standard |
| 7.89562 | 0.18238 | standard |
| 7.90346 | 0.212575 | standard |
| 7.99393 | 0.11401 | standard |
| 7.99728 | 0.11666 | standard |
| 8.00176 | 0.101137 | standard |
| 8.00511 | 0.0979866 | standard |
| 8.56898 | 0.235737 | standard |
| 8.5706 | 0.235737 | standard |
| 2.76164 | 1.0 | standard |
| 4.29307 | 0.664723 | standard |
| 6.67791 | 0.227319 | standard |
| 7.17832 | 0.207401 | standard |
| 7.18157 | 0.207401 | standard |
| 7.72401 | 0.27847 | standard |
| 7.72454 | 0.278471 | standard |
| 7.89582 | 0.183153 | standard |
| 7.90326 | 0.211848 | standard |
| 7.99413 | 0.113328 | standard |
| 7.99738 | 0.116144 | standard |
| 8.00156 | 0.10145 | standard |
| 8.00481 | 0.0981375 | standard |
| 8.56898 | 0.236168 | standard |
| 8.5705 | 0.236168 | standard |
| 2.76164 | 1.0 | standard |
| 4.29307 | 0.667384 | standard |
| 6.67791 | 0.230872 | standard |
| 7.17871 | 0.208098 | standard |
| 7.18117 | 0.208098 | standard |
| 7.72422 | 0.286372 | standard |
| 7.72443 | 0.286372 | standard |
| 7.89681 | 0.186801 | standard |
| 7.90246 | 0.208925 | standard |
| 7.99531 | 0.111397 | standard |
| 7.99788 | 0.114477 | standard |
| 8.00106 | 0.103572 | standard |
| 8.00352 | 0.100193 | standard |
| 8.56916 | 0.236877 | standard |
| 8.57032 | 0.236877 | standard |