N-methyl-N-(3-pyridin-4-ylbenzyl)amine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04486 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C13H14N2/c1-14-10-11-3-2-4-13(9-11)12-5-7-15-8-6-12/h2-9,14H,10H2,1H3 | |
| Note 1 | 22,23?24,25 | |
| Note 2 | 20?21 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N-methyl-N-(3-pyridin-4-ylbenzyl)amine | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | 2.753 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 2.753 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 2.753 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 7.653 | 7.985 | 7.985 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 7.592 | 1.5 | 0 | 0 | 0 | 0 | 1.569 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 7.884 | 0 | 0 | 0 | 0 | 1.569 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 7.761 | 1.5 | 5.729 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.761 | 0 | 5.729 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.607 | 1.5 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.607 | 0 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.861 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.318 | -14.0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.318 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.75291 | 1.0 | standard |
| 4.31777 | 0.667057 | standard |
| 7.58424 | 0.0876171 | standard |
| 7.59751 | 0.132353 | standard |
| 7.64017 | 0.100843 | standard |
| 7.65339 | 0.167748 | standard |
| 7.66664 | 0.0746249 | standard |
| 7.75686 | 0.293207 | standard |
| 7.76619 | 0.293427 | standard |
| 7.86052 | 0.217502 | standard |
| 7.87743 | 0.119836 | standard |
| 7.89058 | 0.104767 | standard |
| 8.60222 | 0.293156 | standard |
| 8.61155 | 0.292947 | standard |
| 2.75291 | 1.0 | standard |
| 4.31777 | 0.66657 | standard |
| 7.53473 | 0.160014 | standard |
| 7.68394 | 0.582122 | standard |
| 7.8273 | 0.644211 | standard |
| 8.04019 | 0.0388211 | standard |
| 8.54234 | 0.337988 | standard |
| 8.68313 | 0.249212 | standard |
| 2.75291 | 1.0 | standard |
| 4.31777 | 0.667075 | standard |
| 7.56844 | 0.203431 | standard |
| 7.64495 | 0.232189 | standard |
| 7.67589 | 0.302863 | standard |
| 7.71102 | 0.330542 | standard |
| 7.80691 | 0.466704 | standard |
| 7.86609 | 0.327416 | standard |
| 7.97418 | 0.049939 | standard |
| 8.56265 | 0.323157 | standard |
| 8.65631 | 0.263494 | standard |
| 2.75291 | 1.0 | standard |
| 4.31777 | 0.666568 | standard |
| 7.58416 | 0.227317 | standard |
| 7.62048 | 0.173272 | standard |
| 7.63536 | 0.182073 | standard |
| 7.66844 | 0.212444 | standard |
| 7.72494 | 0.294545 | standard |
| 7.79524 | 0.367288 | standard |
| 7.84606 | 0.311978 | standard |
| 7.86519 | 0.319138 | standard |
| 7.94606 | 0.0572334 | standard |
| 8.57323 | 0.31576 | standard |
| 8.64347 | 0.270268 | standard |
| 2.75291 | 1.0 | standard |
| 4.31777 | 0.66714 | standard |
| 7.54782 | 0.0403631 | standard |
| 7.58937 | 0.234842 | standard |
| 7.61659 | 0.173291 | standard |
| 7.63048 | 0.165878 | standard |
| 7.66623 | 0.191763 | standard |
| 7.72929 | 0.295853 | standard |
| 7.7918 | 0.346551 | standard |
| 7.84844 | 0.310311 | standard |
| 7.86475 | 0.317779 | standard |
| 7.90523 | 0.090653 | standard |
| 7.93743 | 0.0604784 | standard |
| 8.57684 | 0.313451 | standard |
| 8.63926 | 0.272724 | standard |
| 2.75291 | 1.0 | standard |
| 4.31777 | 0.666901 | standard |
| 7.55149 | 0.0397741 | standard |
| 7.59383 | 0.240067 | standard |
| 7.61398 | 0.179103 | standard |
| 7.66457 | 0.176258 | standard |
| 7.73296 | 0.313058 | standard |
| 7.78871 | 0.332595 | standard |
| 7.85014 | 0.31346 | standard |
| 7.8646 | 0.315876 | standard |
| 7.90434 | 0.086945 | standard |
| 7.93076 | 0.0638021 | standard |
| 8.57976 | 0.310519 | standard |
| 8.63596 | 0.275532 | standard |
| 2.75291 | 1.0 | standard |
| 4.31777 | 0.665893 | standard |
| 7.56562 | 0.050009 | standard |
| 7.5733 | 0.0429924 | standard |
| 7.60531 | 0.170022 | standard |
| 7.61488 | 0.1663 | standard |
| 7.65585 | 0.146626 | standard |
| 7.69549 | 0.0607479 | standard |
| 7.74723 | 0.292026 | standard |
| 7.77533 | 0.29962 | standard |
| 7.86015 | 0.33518 | standard |
| 7.89691 | 0.077612 | standard |
| 7.90434 | 0.0906191 | standard |
| 8.59308 | 0.296816 | standard |
| 8.62118 | 0.289365 | standard |
| 2.75291 | 1.0 | standard |
| 4.31777 | 0.66676 | standard |
| 7.57552 | 0.066358 | standard |
| 7.60196 | 0.151745 | standard |
| 7.62901 | 0.116146 | standard |
| 7.65464 | 0.160134 | standard |
| 7.68096 | 0.0657915 | standard |
| 7.75209 | 0.293532 | standard |
| 7.77076 | 0.294859 | standard |
| 7.8606 | 0.242836 | standard |
| 7.86542 | 0.238946 | standard |
| 7.89754 | 0.0996139 | standard |
| 8.59765 | 0.293717 | standard |
| 8.61632 | 0.29246 | standard |
| 2.75291 | 1.0 | standard |
| 4.31777 | 0.667321 | standard |
| 7.58 | 0.0765898 | standard |
| 7.59988 | 0.14334 | standard |
| 7.63442 | 0.108817 | standard |
| 7.65396 | 0.164699 | standard |
| 7.67373 | 0.069995 | standard |
| 7.75442 | 0.292969 | standard |
| 7.76852 | 0.293101 | standard |
| 7.86052 | 0.225297 | standard |
| 7.87096 | 0.112094 | standard |
| 7.87456 | 0.128737 | standard |
| 7.89404 | 0.102327 | standard |
| 8.59988 | 0.292478 | standard |
| 8.61399 | 0.292378 | standard |
| 2.75291 | 1.0 | standard |
| 4.31777 | 0.667354 | standard |
| 7.58256 | 0.083114 | standard |
| 7.5985 | 0.137195 | standard |
| 7.63784 | 0.103962 | standard |
| 7.65359 | 0.166705 | standard |
| 7.66947 | 0.0726009 | standard |
| 7.75588 | 0.293172 | standard |
| 7.76706 | 0.293189 | standard |
| 7.86051 | 0.220654 | standard |
| 7.87628 | 0.122189 | standard |
| 7.89195 | 0.103764 | standard |
| 8.60135 | 0.294222 | standard |
| 8.61253 | 0.292737 | standard |
| 2.75291 | 1.0 | standard |
| 4.31777 | 0.667065 | standard |
| 7.58424 | 0.0876192 | standard |
| 7.59751 | 0.132356 | standard |
| 7.64017 | 0.100845 | standard |
| 7.65339 | 0.16775 | standard |
| 7.66664 | 0.0746259 | standard |
| 7.75686 | 0.293209 | standard |
| 7.76619 | 0.293442 | standard |
| 7.86052 | 0.217506 | standard |
| 7.87743 | 0.119839 | standard |
| 7.89058 | 0.104769 | standard |
| 8.60222 | 0.293171 | standard |
| 8.61155 | 0.292948 | standard |
| 2.75291 | 1.0 | standard |
| 4.31777 | 0.666941 | standard |
| 7.58538 | 0.0916686 | standard |
| 7.59677 | 0.130571 | standard |
| 7.64191 | 0.0986762 | standard |
| 7.65325 | 0.168145 | standard |
| 7.66461 | 0.0761386 | standard |
| 7.75743 | 0.291946 | standard |
| 7.7655 | 0.293691 | standard |
| 7.86057 | 0.217297 | standard |
| 7.87828 | 0.117426 | standard |
| 7.88959 | 0.105724 | standard |
| 8.6029 | 0.293673 | standard |
| 8.61087 | 0.293673 | standard |
| 2.75291 | 1.0 | standard |
| 4.31777 | 0.666896 | standard |
| 7.58582 | 0.0928752 | standard |
| 7.59647 | 0.128366 | standard |
| 7.6426 | 0.0977672 | standard |
| 7.65323 | 0.168295 | standard |
| 7.66382 | 0.0767406 | standard |
| 7.75773 | 0.293624 | standard |
| 7.76521 | 0.293629 | standard |
| 7.86056 | 0.217641 | standard |
| 7.87864 | 0.116829 | standard |
| 7.88919 | 0.106778 | standard |
| 8.6032 | 0.293547 | standard |
| 8.61068 | 0.291407 | standard |
| 2.75291 | 1.0 | standard |
| 4.31777 | 0.66686 | standard |
| 7.58622 | 0.0935685 | standard |
| 7.59617 | 0.126639 | standard |
| 7.64325 | 0.0968617 | standard |
| 7.65318 | 0.168315 | standard |
| 7.66312 | 0.0772616 | standard |
| 7.75802 | 0.293628 | standard |
| 7.76502 | 0.293931 | standard |
| 7.86055 | 0.216314 | standard |
| 7.87894 | 0.115718 | standard |
| 7.88886 | 0.105805 | standard |
| 8.60339 | 0.293781 | standard |
| 8.61038 | 0.293481 | standard |
| 2.75291 | 1.0 | standard |
| 4.31777 | 0.666352 | standard |
| 7.58686 | 0.0960397 | standard |
| 7.59567 | 0.125366 | standard |
| 7.64429 | 0.0956793 | standard |
| 7.65311 | 0.168571 | standard |
| 7.66193 | 0.0781206 | standard |
| 7.75842 | 0.294518 | standard |
| 7.76463 | 0.291846 | standard |
| 7.86057 | 0.215842 | standard |
| 7.87943 | 0.115448 | standard |
| 7.88825 | 0.106768 | standard |
| 8.60377 | 0.291728 | standard |
| 8.60999 | 0.294402 | standard |
| 2.75291 | 1.0 | standard |
| 4.31777 | 0.666746 | standard |
| 7.58711 | 0.0959792 | standard |
| 7.59547 | 0.124841 | standard |
| 7.64468 | 0.0951672 | standard |
| 7.65311 | 0.168718 | standard |
| 7.66144 | 0.0785736 | standard |
| 7.75851 | 0.293338 | standard |
| 7.76444 | 0.292898 | standard |
| 7.86057 | 0.216127 | standard |
| 7.87969 | 0.115041 | standard |
| 7.88808 | 0.106979 | standard |
| 8.60397 | 0.292792 | standard |
| 8.6099 | 0.293234 | standard |
| 2.75291 | 1.0 | standard |
| 4.31777 | 0.666773 | standard |
| 7.58736 | 0.0962412 | standard |
| 7.59533 | 0.124284 | standard |
| 7.64508 | 0.0947002 | standard |
| 7.65308 | 0.168425 | standard |
| 7.66104 | 0.0788976 | standard |
| 7.75871 | 0.294144 | standard |
| 7.76434 | 0.291255 | standard |
| 7.86057 | 0.216764 | standard |
| 7.87989 | 0.115128 | standard |
| 7.88782 | 0.107389 | standard |
| 8.60406 | 0.291159 | standard |
| 8.6097 | 0.294051 | standard |
| 2.75291 | 1.0 | standard |
| 4.31777 | 0.666607 | standard |
| 7.58841 | 0.0999303 | standard |
| 7.59449 | 0.121169 | standard |
| 7.64686 | 0.0937902 | standard |
| 7.65301 | 0.168815 | standard |
| 7.65916 | 0.0793925 | standard |
| 7.75939 | 0.295955 | standard |
| 7.76366 | 0.29206 | standard |
| 7.86062 | 0.213768 | standard |
| 7.88074 | 0.112491 | standard |
| 7.88688 | 0.109458 | standard |
| 8.60475 | 0.292004 | standard |
| 8.60902 | 0.295899 | standard |