N1,N1-diethyl-2-(4-pyridyl)ethan-1-amine

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.05122
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H18N2/c1-3-13(4-2)10-7-11-5-8-12-9-6-11/h5-6,8-9H,3-4,7,10H2,1-2H3
	Note 1	28,29?24,25
	Note 2	26,27?30,31

Sample description:

Compound	Type	Concentration
N1,N1-diethyl-2-(4-pyridyl)ethan-1-amine	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

	14	15	16	17	18	19	20	21	22	23	24	25	26	27	28	29	30	31
14	1.308	-14.0	-14.0	0	0	0	7.739	7.739	0	0	0	0	0	0	0	0	0	0
15	0	1.308	-14.0	0	0	0	7.739	7.739	0	0	0	0	0	0	0	0	0	0
16	0	0	1.308	0	0	0	7.739	7.739	0	0	0	0	0	0	0	0	0	0
17	0	0	0	1.308	-14.0	-14.0	0	0	7.739	7.739	0	0	0	0	0	0	0	0
18	0	0	0	0	1.308	-14.0	0	0	7.739	7.739	0	0	0	0	0	0	0	0
19	0	0	0	0	0	1.308	0	0	7.739	7.739	0	0	0	0	0	0	0	0
20	0	0	0	0	0	0	3.291	-14.0	0	0	0	0	0	0	0	0	0	0
21	0	0	0	0	0	0	0	3.291	0	0	0	0	0	0	0	0	0	0
22	0	0	0	0	0	0	0	0	3.291	-14.0	0	0	0	0	0	0	0	0
23	0	0	0	0	0	0	0	0	0	3.291	0	0	0	0	0	0	0	0
24	0	0	0	0	0	0	0	0	0	0	7.403	1.5	0	0	5.894	0	0	0
25	0	0	0	0	0	0	0	0	0	0	0	7.403	0	0	0	5.894	0	0
26	0	0	0	0	0	0	0	0	0	0	0	0	3.132	-14.0	0	0	11.55	5.899
27	0	0	0	0	0	0	0	0	0	0	0	0	0	3.132	0	0	5.899	11.55
28	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.482	1.5	0	0
29	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.482	0	0
30	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.462	-14.0
31	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.462

Spectra

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

PPM	Amplitude	Peak Type
1.29508	0.510178	standard
1.30801	1.00086	standard
1.32087	0.511392	standard
3.11733	0.151386	standard
3.12764	0.112591	standard
3.13152	0.169489	standard
3.13678	0.108701	standard
3.14637	0.179633	standard
3.17867	0.00245413	standard
3.27152	0.175236	standard
3.28445	0.502428	standard
3.29734	0.502606	standard
3.31022	0.174623	standard
3.41544	0.00239956	standard
3.44767	0.181305	standard
3.45722	0.108727	standard
3.46247	0.169483	standard
3.46635	0.112578	standard
3.47666	0.151372	standard
7.39859	0.288188	standard
7.40823	0.288188	standard
8.47714	0.288188	standard
8.48678	0.288188	standard
1.10852	0.399095	standard
1.30032	1.0	standard
1.4897	0.602576	standard
2.80731	0.0334051	standard
2.93407	0.0851921	standard
3.02666	0.261831	standard
3.20147	0.715395	standard
3.33424	0.499707	standard
3.39736	0.648182	standard
3.58042	0.156637	standard
3.65962	0.0821021	standard
3.78688	0.0319211	standard
7.3261	0.291436	standard
7.471	0.373143	standard
8.41437	0.373114	standard
8.55927	0.291397	standard
1.17574	0.435578	standard
1.30403	1.0	standard
1.43215	0.56192	standard
2.93268	0.0422563	standard
2.99643	0.069008	standard
3.02975	0.074995	standard
3.10628	0.265491	standard
3.17484	0.209586	standard
3.2318	0.735173	standard
3.35925	0.691201	standard
3.41916	0.202518	standard
3.48555	0.204247	standard
3.56463	0.0716	standard
3.59766	0.067273	standard
3.66141	0.0414751	standard
7.35302	0.282568	standard
7.44947	0.33324	standard
8.43591	0.333409	standard
8.53235	0.282545	standard
1.20932	0.458655	standard
1.30573	1.00001	standard
1.40212	0.545269	standard
2.99111	0.0514586	standard
3.02724	0.0670871	standard
3.09288	0.11828	standard
3.15211	0.274909	standard
3.2442	0.596212	standard
3.34307	0.532617	standard
3.38187	0.241037	standard
3.43467	0.259076	standard
3.46816	0.135882	standard
3.50132	0.114616	standard
3.56687	0.0662883	standard
3.60299	0.0509805	standard
7.36606	0.280607	standard
7.43835	0.317592	standard
8.44702	0.317593	standard
8.51931	0.280383	standard
1.22042	0.468241	standard
1.3062	1.0	standard
1.39193	0.539646	standard
3.00969	0.0559211	standard
3.03802	0.0687779	standard
3.09564	0.130234	standard
3.12448	0.124894	standard
3.16335	0.320152	standard
3.20381	0.213464	standard
3.25019	0.537834	standard
3.33644	0.502628	standard
3.36738	0.241804	standard
3.39057	0.208081	standard
3.42622	0.250539	standard
3.4698	0.118889	standard
3.49854	0.12824	standard
3.55598	0.0682107	standard
3.58441	0.0555012	standard
7.37033	0.280429	standard
7.43462	0.313528	standard
8.45075	0.313482	standard
8.51504	0.280422	standard
1.22932	0.474189	standard
1.30655	1.0	standard
1.38375	0.532469	standard
3.02412	0.0601767	standard
3.04678	0.0709482	standard
3.09973	0.147397	standard
3.12448	0.118785	standard
3.17843	0.270575	standard
3.19556	0.220792	standard
3.22661	0.197251	standard
3.25423	0.520638	standard
3.3316	0.497097	standard
3.36862	0.176019	standard
3.40693	0.272245	standard
3.43508	0.150171	standard
3.4696	0.115893	standard
3.49432	0.145803	standard
3.54722	0.0705233	standard
3.56986	0.0598639	standard
7.37366	0.279323	standard
7.43159	0.309812	standard
8.45378	0.309822	standard
8.51164	0.279487	standard
1.26901	0.504934	standard
1.30768	1.00001	standard
1.34632	0.512951	standard
3.08719	0.10101	standard
3.12382	0.149591	standard
3.14558	0.11287	standard
3.1721	0.194299	standard
3.2334	0.178848	standard
3.27202	0.499986	standard
3.3107	0.501394	standard
3.34937	0.175161	standard
3.42194	0.192416	standard
3.44841	0.112496	standard
3.47008	0.149539	standard
3.50697	0.101602	standard
7.38876	0.286353	standard
7.41767	0.291922	standard
8.4677	0.29192	standard
8.49661	0.286352	standard
1.28209	0.509697	standard
1.30788	1.00001	standard
1.33364	0.510979	standard
3.10192	0.125679	standard
3.12322	0.11874	standard
3.12939	0.159806	standard
3.14121	0.110018	standard
3.15971	0.18744	standard
3.22479	0.00804825	standard
3.25239	0.175477	standard
3.27817	0.500813	standard
3.30395	0.503589	standard
3.3297	0.175455	standard
3.36985	0.006019	standard
3.43433	0.185862	standard
3.45278	0.109809	standard
3.46463	0.161256	standard
3.47076	0.118915	standard
3.49213	0.126798	standard
7.39373	0.288351	standard
7.413	0.288892	standard
8.47237	0.288891	standard
8.49164	0.28835	standard
1.28863	0.50977	standard
1.30796	1.0	standard
1.32729	0.510012	standard
3.10971	0.139235	standard
3.12534	0.114199	standard
3.13072	0.166424	standard
3.13904	0.109108	standard
3.15317	0.1847	standard
3.20142	0.00359003	standard
3.262	0.175146	standard
3.28133	0.501655	standard
3.30066	0.502301	standard
3.31999	0.17519	standard
3.39261	0.00330863	standard
3.44088	0.183073	standard
3.45505	0.109052	standard
3.46337	0.166736	standard
3.46863	0.115086	standard
3.48438	0.139175	standard
7.39616	0.287519	standard
7.41066	0.287674	standard
8.47471	0.287674	standard
8.48922	0.287519	standard
1.2925	0.51095	standard
1.308	1.00034	standard
1.32343	0.511378	standard
3.11431	0.146414	standard
3.12671	0.113019	standard
3.13125	0.1676	standard
3.13766	0.109034	standard
3.1491	0.183041	standard
3.18779	0.00278575	standard
3.2677	0.175466	standard
3.28318	0.501739	standard
3.29865	0.50209	standard
3.31409	0.17541	standard
3.40621	0.00267545	standard
3.44494	0.181451	standard
3.45633	0.108772	standard
3.46279	0.169837	standard
3.46727	0.113307	standard
3.47973	0.147785	standard
7.39762	0.287775	standard
7.4092	0.287967	standard
8.47617	0.287971	standard
8.48775	0.287971	standard
1.29508	0.510438	standard
1.30801	1.00086	standard
1.32087	0.511226	standard
3.11733	0.151404	standard
3.12764	0.112605	standard
3.13152	0.169511	standard
3.13678	0.108714	standard
3.14637	0.179655	standard
3.17865	0.00245456	standard
3.27152	0.175221	standard
3.28445	0.502364	standard
3.29734	0.50274	standard
3.31022	0.174878	standard
3.41544	0.00240056	standard
3.44767	0.181327	standard
3.45722	0.10874	standard
3.46247	0.169504	standard
3.46635	0.112593	standard
3.47666	0.15139	standard
7.39859	0.288223	standard
7.40823	0.288223	standard
8.47714	0.288223	standard
8.48678	0.288223	standard
1.29696	0.510317	standard
1.30801	1.00117	standard
1.31906	0.510563	standard
3.11951	0.155258	standard
3.12829	0.113743	standard
3.13173	0.171128	standard
3.13608	0.107249	standard
3.14439	0.179698	standard
3.17211	0.00210056	standard
3.27429	0.175218	standard
3.28536	0.503546	standard
3.29638	0.503515	standard
3.3074	0.175369	standard
3.42199	0.00207035	standard
3.4496	0.179659	standard
3.4579	0.106805	standard
3.46231	0.174023	standard
3.4657	0.114133	standard
3.47453	0.153638	standard
7.39927	0.286849	standard
7.40754	0.288809	standard
8.47783	0.288809	standard
8.4861	0.286849	standard
1.29768	0.510828	standard
1.30801	1.00133	standard
1.3183	0.511287	standard
3.1204	0.155853	standard
3.12857	0.113946	standard
3.13178	0.172587	standard
3.13589	0.107042	standard
3.1436	0.178651	standard
3.27538	0.175185	standard
3.28571	0.503445	standard
3.29602	0.503745	standard
3.30631	0.175244	standard
3.45044	0.180266	standard
3.4582	0.107697	standard
3.46221	0.172339	standard
3.46553	0.112665	standard
3.47369	0.155802	standard
7.39957	0.288805	standard
7.40725	0.288805	standard
8.47812	0.288805	standard
8.4858	0.288805	standard
1.29832	0.511217	standard
1.30801	1.00151	standard
1.3177	0.511287	standard
3.12114	0.157769	standard
3.12876	0.113102	standard
3.13183	0.174212	standard
3.13559	0.107608	standard
3.1429	0.177384	standard
3.27637	0.175245	standard
3.28604	0.504079	standard
3.29569	0.503381	standard
3.30537	0.175519	standard
3.45114	0.17927	standard
3.45839	0.107353	standard
3.46221	0.17108	standard
3.46523	0.113924	standard
3.4729	0.156097	standard
7.39975	0.286853	standard
7.40706	0.286853	standard
8.47831	0.286853	standard
8.48562	0.286853	standard
1.29941	0.51174	standard
1.30801	1.0019	standard
1.31661	0.511793	standard
3.12238	0.161589	standard
3.12913	0.112527	standard
3.13194	0.171227	standard
3.13531	0.107571	standard
3.14171	0.177714	standard
3.27796	0.175382	standard
3.28657	0.5041	standard
3.29516	0.504809	standard
3.30373	0.17549	standard
3.45228	0.177603	standard
3.45879	0.107843	standard
3.4621	0.175313	standard
3.46485	0.113066	standard
3.47166	0.160019	standard
7.40025	0.290481	standard
7.40667	0.288229	standard
8.4787	0.287863	standard
8.48512	0.290472	standard
1.29986	0.511842	standard
1.30801	1.00211	standard
1.31617	0.5121	standard
3.12288	0.161871	standard
3.12933	0.113343	standard
3.13193	0.1702	standard
3.13511	0.107817	standard
3.14122	0.17715	standard
3.27865	0.175868	standard
3.28676	0.503084	standard
3.29493	0.503611	standard
3.30304	0.176337	standard
3.45277	0.177116	standard
3.45888	0.107216	standard
3.46211	0.174258	standard
3.46466	0.113905	standard
3.47111	0.161886	standard
7.40034	0.289036	standard
7.40647	0.288663	standard
8.4789	0.288663	standard
8.48503	0.289036	standard
1.30031	0.511457	standard
1.30801	1.00233	standard
1.31577	0.511565	standard
3.12338	0.162084	standard
3.12941	0.111861	standard
3.13199	0.172699	standard
3.13491	0.108446	standard
3.14082	0.176421	standard
3.27925	0.175265	standard
3.28696	0.503568	standard
3.2947	0.503717	standard
3.30244	0.17529	standard
3.45327	0.176509	standard
3.45908	0.10755	standard
3.46211	0.17296	standard
3.46457	0.113451	standard
3.47062	0.162134	standard
7.40054	0.289926	standard
7.40628	0.289926	standard
8.47909	0.289926	standard
8.48483	0.289926	standard
1.30209	0.508997	standard
1.30806	1.0	standard
1.31398	0.509026	standard
3.12541	0.16382	standard
3.13008	0.110768	standard
3.13209	0.175057	standard
3.13433	0.108005	standard
3.13884	0.172955	standard
3.28193	0.174825	standard
3.28785	0.500581	standard
3.2938	0.500875	standard
3.29977	0.174833	standard
3.4552	0.175069	standard
3.45966	0.107613	standard
3.46195	0.170028	standard
3.4639	0.112009	standard
3.46858	0.163856	standard
7.40122	0.286538	standard
7.4057	0.28703	standard
8.47967	0.28703	standard
8.48415	0.286538	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

N1,N1-diethyl-2-(4-pyridyl)ethan-1-amine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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