1-Ethyl-2-pyrrolidinone

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03535
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3
	Note 1	18,19?16,17

Sample description:

Compound	Type	Concentration
1-Ethyl-2-pyrrolidinone	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

	9	10	11	12	13	14	15	16	17	18	19
9	1.092	-14.0	-14.0	7.702	7.702	0	0	0	0	0	0
10	0	1.092	-14.0	7.702	7.702	0	0	0	0	0	0
11	0	0	1.092	7.702	7.702	0	0	0	0	0	0
12	0	0	0	3.274	-14.0	0	0	0	0	0	0
13	0	0	0	0	3.274	0	0	0	0	0	0
14	0	0	0	0	0	2.024	-14.0	8.659	8.659	7.659	7.659
15	0	0	0	0	0	0	2.024	8.659	8.659	7.659	7.659
16	0	0	0	0	0	0	0	2.415	-14.0	0	0
17	0	0	0	0	0	0	0	0	2.415	0	0
18	0	0	0	0	0	0	0	0	0	3.507	-14.0
19	0	0	0	0	0	0	0	0	0	0	3.507

Spectra

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

PPM	Amplitude	Peak Type
1.07944	0.510237	standard
1.09228	1.00086	standard
1.10512	0.510237	standard
1.99614	0.0813288	standard
2.00986	0.262765	standard
2.02329	0.411033	standard
2.03695	0.284842	standard
2.05045	0.0934234	standard
2.40105	0.355402	standard
2.41545	0.646972	standard
2.4299	0.308164	standard
3.25505	0.174657	standard
3.26792	0.504015	standard
3.28071	0.504043	standard
3.29351	0.174774	standard
3.4941	0.34036	standard
3.50687	0.667404	standard
3.51964	0.340131	standard
0.893923	0.407422	standard
1.0849	1.0	standard
1.27452	0.593377	standard
1.52508	0.031505	standard
1.63176	0.0396901	standard
1.69801	0.0616812	standard
1.82001	0.158729	standard
1.99828	0.338162	standard
2.15065	0.371774	standard
2.27647	0.644852	standard
2.41594	0.545762	standard
2.52285	0.0886351	standard
2.60696	0.126703	standard
2.70872	0.0623021	standard
3.00112	0.223021	standard
3.18651	0.524107	standard
3.37514	0.654087	standard
3.50608	0.613136	standard
3.68921	0.255282	standard
0.960834	0.439459	standard
1.08868	1.0	standard
1.21638	0.560115	standard
1.706	0.02776	standard
1.75862	0.0362291	standard
1.82996	0.0815291	standard
1.88544	0.155604	standard
1.94039	0.103422	standard
2.01363	0.361878	standard
2.13797	0.354199	standard
2.25061	0.217494	standard
2.31284	0.44359	standard
2.41715	0.472093	standard
2.5489	0.125953	standard
2.6015	0.0793564	standard
3.08808	0.202672	standard
3.21503	0.513751	standard
3.34374	0.503952	standard
3.38874	0.37359	standard
3.50663	0.633853	standard
3.63268	0.27147	standard
0.994175	0.459655	standard
1.09023	1.0	standard
1.18626	0.545623	standard
1.79227	0.031534	standard
1.82319	0.0378214	standard
1.88913	0.100675	standard
1.9196	0.164197	standard
1.97956	0.132411	standard
2.01763	0.343189	standard
2.11347	0.319333	standard
2.18796	0.117692	standard
2.20807	0.13043	standard
2.32466	0.394727	standard
2.41696	0.448002	standard
2.51856	0.132413	standard
2.54889	0.103061	standard
3.13336	0.195255	standard
3.22915	0.512213	standard
3.32518	0.480133	standard
3.41989	0.484666	standard
3.50772	0.638564	standard
3.60249	0.288817	standard
1.00521	0.465199	standard
1.09065	1.0	standard
1.17603	0.542153	standard
1.82031	0.0335694	standard
1.84481	0.0390274	standard
1.90809	0.110053	standard
1.93091	0.16872	standard
2.01883	0.340268	standard
2.06629	0.0932012	standard
2.10472	0.308098	standard
2.17383	0.108285	standard
2.19151	0.116991	standard
2.33064	0.382783	standard
2.41684	0.445594	standard
2.50796	0.139814	standard
2.53183	0.114647	standard
3.14866	0.193115	standard
3.23387	0.510208	standard
3.31931	0.480637	standard
3.42691	0.387147	standard
3.50788	0.644551	standard
3.59212	0.296137	standard
1.01406	0.467416	standard
1.09097	1.00001	standard
1.16784	0.538967	standard
1.8425	0.0356021	standard
1.86221	0.040359	standard
1.93991	0.173354	standard
2.01971	0.339216	standard
2.09701	0.301319	standard
2.16194	0.102226	standard
2.17709	0.107845	standard
2.33739	0.373171	standard
2.41679	0.448073	standard
2.49938	0.147186	standard
2.51833	0.125615	standard
3.16094	0.191523	standard
3.2377	0.511233	standard
3.31462	0.482378	standard
3.39203	0.180451	standard
3.43467	0.367666	standard
3.50791	0.649763	standard
3.58371	0.301449	standard
1.05348	0.49826	standard
1.09197	1.00005	standard
1.13043	0.519013	standard
1.94076	0.055588	standard
1.98092	0.225498	standard
2.02192	0.365636	standard
2.0619	0.292234	standard
2.1016	0.0925366	standard
2.37454	0.358581	standard
2.41697	0.537671	standard
2.46013	0.218689	standard
3.21705	0.178678	standard
3.25549	0.505267	standard
3.29399	0.497875	standard
3.33245	0.170384	standard
3.46931	0.35245	standard
3.50728	0.664092	standard
3.54536	0.326856	standard
1.06646	0.505548	standard
1.09218	1.00021	standard
1.11781	0.512357	standard
1.96821	0.0681675	standard
1.99555	0.247569	standard
2.02253	0.390669	standard
2.04977	0.286972	standard
2.07642	0.093438	standard
2.3875	0.358755	standard
2.4162	0.597889	standard
2.44503	0.263681	standard
3.23602	0.174147	standard
3.26165	0.496665	standard
3.28732	0.50651	standard
3.31294	0.174473	standard
3.48161	0.342536	standard
3.50703	0.665305	standard
3.53247	0.336611	standard
1.07298	0.510108	standard
1.09223	1.0	standard
1.11146	0.509525	standard
1.98217	0.0757372	standard
2.00275	0.255714	standard
2.02296	0.402096	standard
2.04342	0.28577	standard
2.06358	0.0923455	standard
2.39422	0.358535	standard
2.41579	0.624351	standard
2.43742	0.285951	standard
3.24554	0.174307	standard
3.26476	0.500503	standard
3.284	0.504788	standard
3.30323	0.174439	standard
3.48784	0.340428	standard
3.50694	0.666184	standard
3.52603	0.340152	standard
1.07687	0.51019	standard
1.09228	1.0006	standard
1.10762	0.509521	standard
1.99054	0.0788709	standard
2.007	0.258984	standard
2.0232	0.408993	standard
2.03956	0.284427	standard
2.05576	0.0931618	standard
2.39829	0.356266	standard
2.41557	0.637466	standard
2.43291	0.298998	standard
3.25124	0.174307	standard
3.26665	0.500596	standard
3.28202	0.502566	standard
3.29743	0.174371	standard
3.49158	0.339852	standard
3.50689	0.666	standard
3.52219	0.339592	standard
1.07944	0.508768	standard
1.09228	1.00086	standard
1.10512	0.510244	standard
1.99614	0.0812168	standard
2.00986	0.262404	standard
2.02329	0.410459	standard
2.03695	0.284452	standard
2.05045	0.0932954	standard
2.40105	0.354913	standard
2.41545	0.646072	standard
2.4299	0.307739	standard
3.25505	0.174649	standard
3.26792	0.503975	standard
3.28071	0.500895	standard
3.29351	0.174726	standard
3.4941	0.33989	standard
3.50687	0.666465	standard
3.51964	0.339662	standard
1.0813	0.511025	standard
1.09228	1.00116	standard
1.10326	0.511025	standard
2.0001	0.0830558	standard
2.01182	0.26665	standard
2.02337	0.414767	standard
2.03508	0.279821	standard
2.04664	0.0926929	standard
2.40307	0.353737	standard
2.41538	0.651723	standard
2.42777	0.312405	standard
3.25783	0.174751	standard
3.26881	0.504091	standard
3.27982	0.504103	standard
3.29079	0.174992	standard
3.49595	0.340877	standard
3.50687	0.667387	standard
3.51778	0.340816	standard
1.082	0.511065	standard
1.09228	1.00133	standard
1.10257	0.511065	standard
2.00169	0.0832161	standard
2.01262	0.266285	standard
2.02341	0.416784	standard
2.03431	0.279687	standard
2.0451	0.0929984	standard
2.40383	0.354024	standard
2.41537	0.651894	standard
2.42693	0.315852	standard
3.25892	0.174844	standard
3.26914	0.504244	standard
3.27942	0.504219	standard
3.2897	0.174998	standard
3.49666	0.340811	standard
3.50687	0.667769	standard
3.51706	0.340974	standard
1.08264	0.511975	standard
1.09228	1.00151	standard
1.10192	0.511975	standard
2.00307	0.0832754	standard
2.01331	0.267596	standard
2.02344	0.414879	standard
2.03369	0.278378	standard
2.04381	0.0923275	standard
2.40452	0.351999	standard
2.41533	0.655038	standard
2.42614	0.319567	standard
3.25986	0.175332	standard
3.26949	0.505358	standard
3.27911	0.505435	standard
3.2887	0.175405	standard
3.49726	0.340446	standard
3.50686	0.667252	standard
3.51639	0.340491	standard
1.08373	0.511505	standard
1.09228	1.0019	standard
1.10086	0.512153	standard
2.00535	0.0851934	standard
2.01443	0.271489	standard
2.02347	0.419191	standard
2.03253	0.273486	standard
2.04158	0.0924871	standard
2.40571	0.345186	standard
2.41533	0.655062	standard
2.42494	0.32144	standard
3.26145	0.175188	standard
3.27	0.504527	standard
3.27856	0.504529	standard
3.28712	0.175194	standard
3.49835	0.341067	standard
3.50682	0.669644	standard
3.51535	0.341611	standard
1.0842	0.512525	standard
1.09228	1.00212	standard
1.10039	0.511603	standard
2.0063	0.0844631	standard
2.01492	0.271166	standard
2.02349	0.417271	standard
2.03205	0.274906	standard
2.04064	0.0930558	standard
2.40621	0.344043	standard
2.4153	0.658175	standard
2.4244	0.324997	standard
3.26214	0.175346	standard
3.2702	0.504592	standard
3.27833	0.504576	standard
3.28642	0.175276	standard
3.4988	0.34186	standard
3.50682	0.66985	standard
3.5149	0.340987	standard
1.0846	0.512759	standard
1.09228	1.00234	standard
1.09999	0.508504	standard
2.00719	0.0844487	standard
2.0154	0.271084	standard
2.0235	0.419381	standard
2.03165	0.274372	standard
2.0398	0.0917042	standard
2.40665	0.346756	standard
2.41528	0.65998	standard
2.42399	0.325477	standard
3.26273	0.175356	standard
3.27043	0.504818	standard
3.27812	0.505225	standard
3.28583	0.175321	standard
3.49919	0.341768	standard
3.50682	0.66965	standard
3.51448	0.341093	standard
1.08638	0.510075	standard
1.09233	1.0	standard
1.0982	0.506169	standard
2.011	0.0865992	standard
2.01728	0.27174	standard
2.02354	0.416474	standard
2.02981	0.271804	standard
2.03608	0.0893382	standard
2.40859	0.338715	standard
2.41524	0.659168	standard
2.42192	0.329172	standard
3.26541	0.174621	standard
3.27129	0.501623	standard
3.27721	0.503417	standard
3.28315	0.17442	standard
3.50098	0.34019	standard
3.50682	0.666678	standard
3.51272	0.338606	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

1-Ethyl-2-pyrrolidinone

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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