4-[2-(Dimethylamino)ethoxy]benzylamine

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.04192
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H18N2O/c1-13(2)7-8-14-11-5-3-10(9-12)4-6-11/h3-6H,7-9,12H2,1-2H3
	Note 1	25,26?27,28
	Note 2	21,22?24,25

Sample description:

Compound	Type	Concentration
4-[2-(Dimethylamino)ethoxy]benzylamine	Solute	75uM
DSS	Reference	15uM
bis-Tris-d19	Buffer	11mM
NaCl	.	150mM
NaN3	.	0.04%.
Na Formate	.	200uM

Show/Hide Spin System Matrix

Spin System Matrix

	15	16	17	18	19	20	21	22	23	24	25	26	27	28	29	30
15	2.959	-14.0	-14.0	0	0	0	0	0	0	0	0	0	0	0	0	0
16	0	2.959	-14.0	0	0	0	0	0	0	0	0	0	0	0	0	0
17	0	0	2.959	0	0	0	0	0	0	0	0	0	0	0	0	0
18	0	0	0	2.959	-14.0	-14.0	0	0	0	0	0	0	0	0	0	0
19	0	0	0	0	2.959	-14.0	0	0	0	0	0	0	0	0	0	0
20	0	0	0	0	0	2.959	0	0	0	0	0	0	0	0	0	0
21	0	0	0	0	0	0	7.085	1.5	8.772	0	0	0	0	0	0	0
22	0	0	0	0	0	0	0	7.085	0	8.772	0	0	0	0	0	0
23	0	0	0	0	0	0	0	0	7.43	1.5	0	0	0	0	0	0
24	0	0	0	0	0	0	0	0	0	7.43	0	0	0	0	0	0
25	0	0	0	0	0	0	0	0	0	0	3.594	-14.0	4.705	4.705	0	0
26	0	0	0	0	0	0	0	0	0	0	0	3.594	4.705	4.705	0	0
27	0	0	0	0	0	0	0	0	0	0	0	0	4.395	-14.0	0	0
28	0	0	0	0	0	0	0	0	0	0	0	0	0	4.395	0	0
29	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.136	-14.0
30	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.136

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

PPM	Amplitude	Peak Type
2.95852	1.0	standard
3.58586	0.091447	standard
3.59366	0.17374	standard
3.60147	0.0914469	standard
4.13636	0.333361	standard
4.38738	0.0914529	standard
4.39519	0.173745	standard
4.40299	0.091451	standard
7.07729	0.135645	standard
7.09176	0.147326	standard
7.42335	0.147506	standard
7.43782	0.135646	standard
2.95852	1.0	standard
3.47097	0.0658053	standard
3.58697	0.154187	standard
3.70113	0.112736	standard
4.1364	0.338925	standard
4.28727	0.119749	standard
4.40183	0.155011	standard
4.51788	0.0646652	standard
6.94209	0.0682014	standard
7.16412	0.222782	standard
7.35106	0.222669	standard
7.57312	0.0682031	standard
2.95852	1.0	standard
3.51248	0.074055	standard
3.59015	0.164313	standard
3.66762	0.105927	standard
4.13637	0.335391	standard
4.32117	0.107789	standard
4.39873	0.164583	standard
4.47645	0.0738331	standard
6.99665	0.0884245	standard
7.1433	0.196815	standard
7.3718	0.196741	standard
7.51845	0.0884132	standard
2.95852	1.0	standard
3.53327	0.0785364	standard
3.59163	0.168392	standard
3.65003	0.102523	standard
4.13636	0.334312	standard
4.33891	0.103348	standard
4.39723	0.16859	standard
4.45562	0.0784062	standard
7.02152	0.100197	standard
7.131	0.183752	standard
7.38411	0.183749	standard
7.49359	0.100191	standard
2.95852	1.0	standard
3.54015	0.080038	standard
3.59203	0.169342	standard
3.644	0.101357	standard
4.13636	0.333998	standard
4.34494	0.101977	standard
4.39681	0.169884	standard
4.44874	0.0799388	standard
7.0294	0.104732	standard
7.12656	0.178918	standard
7.38854	0.178808	standard
7.48571	0.104729	standard
2.95852	1.0	standard
3.54561	0.081236	standard
3.59237	0.170247	standard
3.63916	0.100477	standard
4.13636	0.334133	standard
4.34978	0.100934	standard
4.3965	0.170338	standard
4.44323	0.081262	standard
7.03558	0.108249	standard
7.12294	0.175319	standard
7.39217	0.175317	standard
7.47953	0.108246	standard
2.95852	1.0	standard
3.56996	0.086505	standard
3.59339	0.173105	standard
3.61678	0.0961492	standard
4.13636	0.333476	standard
4.37207	0.0961909	standard
4.39551	0.172838	standard
4.41894	0.0864101	standard
7.06151	0.124562	standard
7.10509	0.158649	standard
7.41003	0.158648	standard
7.4536	0.124561	standard
2.95852	1.0	standard
3.57796	0.090612	standard
3.59356	0.17354	standard
3.60917	0.0922177	standard
4.13636	0.333494	standard
4.37968	0.0922197	standard
4.39531	0.173334	standard
4.41094	0.0904713	standard
7.06951	0.129947	standard
7.09855	0.153241	standard
7.41656	0.153238	standard
7.4456	0.13024	standard
2.95852	1.0	standard
3.58196	0.0908565	standard
3.59361	0.173466	standard
3.60537	0.0919449	standard
4.13636	0.333566	standard
4.38358	0.0920846	standard
4.39524	0.173639	standard
4.40699	0.0907548	standard
7.07345	0.132623	standard
7.0952	0.150584	standard
7.41991	0.150119	standard
7.44165	0.133033	standard
2.95852	1.0	standard
3.58428	0.0914407	standard
3.59366	0.173747	standard
3.60305	0.0914407	standard
4.13636	0.333384	standard
4.3859	0.0915354	standard
4.39524	0.173534	standard
4.40457	0.0915324	standard
7.07571	0.134192	standard
7.09314	0.148748	standard
7.42198	0.148748	standard
7.4394	0.134192	standard
2.95852	1.0	standard
3.58586	0.091446	standard
3.59366	0.173742	standard
3.60147	0.0914459	standard
4.13636	0.333363	standard
4.38738	0.091452	standard
4.39519	0.173747	standard
4.40299	0.0914499	standard
7.07729	0.135645	standard
7.09176	0.147327	standard
7.42335	0.147507	standard
7.43782	0.135647	standard
2.95852	1.0	standard
3.58699	0.0914574	standard
3.59371	0.173881	standard
3.60038	0.0914586	standard
4.13636	0.333355	standard
4.38852	0.0915655	standard
4.39519	0.173682	standard
4.4019	0.0913605	standard
7.07838	0.136616	standard
7.09077	0.146646	standard
7.42434	0.146645	standard
7.43673	0.136427	standard
2.95852	1.0	standard
3.58744	0.0913322	standard
3.59371	0.173876	standard
3.59993	0.0915585	standard
4.13636	0.333352	standard
4.38896	0.091448	standard
4.39519	0.173647	standard
4.40146	0.0914522	standard
7.07877	0.13685	standard
7.09038	0.145986	standard
7.42473	0.146211	standard
7.43634	0.136852	standard
2.95852	1.0	standard
3.58783	0.0913354	standard
3.59371	0.173879	standard
3.59954	0.0915857	standard
4.13636	0.333348	standard
4.38936	0.091457	standard
4.39519	0.17359	standard
4.40106	0.0914703	standard
7.07916	0.137011	standard
7.08998	0.146698	standard
7.42513	0.146698	standard
7.43595	0.137011	standard
2.95852	1.0	standard
3.58848	0.0914251	standard
3.59371	0.173856	standard
3.5989	0.0913893	standard
4.13636	0.333343	standard
4.39	0.0915706	standard
4.39519	0.173598	standard
4.40037	0.0915706	standard
7.07975	0.140329	standard
7.0895	0.142171	standard
7.42571	0.142861	standard
7.43536	0.140361	standard
2.95852	1.0	standard
3.58877	0.0915237	standard
3.59371	0.173858	standard
3.59865	0.0915237	standard
4.13636	0.333269	standard
4.39025	0.0913363	standard
4.39519	0.173393	standard
4.40013	0.0913363	standard
7.08005	0.140444	standard
7.0892	0.143037	standard
7.42591	0.143328	standard
7.43506	0.140447	standard
2.95852	1.0	standard
3.58902	0.091272	standard
3.59371	0.173857	standard
3.5984	0.091272	standard
4.13636	0.333344	standard
4.39049	0.0914838	standard
4.39519	0.173439	standard
4.39988	0.0914837	standard
7.08024	0.140073	standard
7.08901	0.142575	standard
7.4261	0.142575	standard
7.43487	0.140073	standard
2.95852	1.0	standard
3.59011	0.091141	standard
3.59371	0.173869	standard
3.59732	0.0911409	standard
4.13636	0.333342	standard
4.39158	0.0915012	standard
4.39519	0.173152	standard
4.39879	0.0915012	standard
7.08133	0.142322	standard
7.08802	0.141531	standard
7.42709	0.141531	standard
7.43378	0.142322	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-[2-(Dimethylamino)ethoxy]benzylamine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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