2-[(2-Hydroxyethyl)anilino]ethan-1-ol

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01588
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2
	Note 1	19,20,21,22?23,24,25,26

Sample description:

Compound	Type	Concentration
2-[(2-Hydroxyethyl)anilino]ethan-1-ol	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
14	6.774	8.395	8.395	0	0	0	0	0	0	0	0	0	0
15	0	7.299	1.5	8.395	0	0	0	0	0	0	0	0	0
16	0	0	7.299	0.5	8.395	0	0	0	0	0	0	0	0
17	0	0	0	6.876	1.5	0	0	0	0	0	0	0	0
18	0	0	0	0	6.876	0	0	0	0	0	0	0	0
19	0	0	0	0	0	3.543	-14.0	0	0	6.273	6.273	0	0
20	0	0	0	0	0	0	3.543	0	0	6.273	6.273	0	0
21	0	0	0	0	0	0	0	3.543	-14.0	0	0	6.273	6.273
22	0	0	0	0	0	0	0	0	3.543	0	0	6.273	6.273
23	0	0	0	0	0	0	0	0	0	3.747	-14.0	0	0
24	0	0	0	0	0	0	0	0	0	0	3.747	0	0
25	0	0	0	0	0	0	0	0	0	0	0	3.747	-14.0
26	0	0	0	0	0	0	0	0	0	0	0	0	3.747

Spectra

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

PPM	Amplitude	Peak Type
3.53275	0.500416	standard
3.54306	1.00011	standard
3.55338	0.59454	standard
3.737	0.594687	standard
3.74732	0.999138	standard
3.75762	0.500161	standard
6.75969	0.118318	standard
6.77359	0.229731	standard
6.78755	0.127057	standard
6.86936	0.403793	standard
6.88312	0.426723	standard
7.28507	0.231313	standard
7.29888	0.412362	standard
7.31271	0.21143	standard
3.64519	1.0	standard
6.54565	0.0419701	standard
6.76177	0.19041	standard
6.95152	0.395605	standard
7.13873	0.241578	standard
7.31226	0.151541	standard
7.51966	0.0530421	standard
3.4593	0.261234	standard
3.54467	0.730347	standard
3.61479	0.999213	standard
3.67568	1.0	standard
3.74573	0.730928	standard
3.83108	0.261234	standard
6.62261	0.0759793	standard
6.79622	0.332544	standard
6.93263	0.499465	standard
7.18302	0.29345	standard
7.31573	0.274493	standard
7.44943	0.106902	standard
3.54215	0.856502	standard
3.60228	0.999608	standard
3.68809	1.0	standard
3.74822	0.854897	standard
6.66183	0.101658	standard
6.76802	0.273428	standard
6.81998	0.415577	standard
6.86446	0.34561	standard
6.9215	0.556899	standard
7.20778	0.330447	standard
7.30927	0.387217	standard
7.41068	0.154441	standard
3.54166	0.910869	standard
3.59764	1.0	standard
3.69275	0.999153	standard
3.74872	0.910433	standard
6.67481	0.111554	standard
6.76753	0.28123	standard
6.82831	0.464272	standard
6.91723	0.57707	standard
7.2166	0.341833	standard
7.30709	0.428226	standard
7.39779	0.173138	standard
3.48721	0.368619	standard
3.54134	0.96203	standard
3.59361	0.998175	standard
3.69682	1.0	standard
3.74905	0.960072	standard
3.80339	0.367864	standard
6.68508	0.119586	standard
6.76812	0.289234	standard
6.83582	0.529416	standard
6.91367	0.593034	standard
7.22387	0.350166	standard
7.30553	0.460755	standard
7.3875	0.189079	standard
3.51093	0.436604	standard
3.54139	1.00002	standard
3.57161	0.743046	standard
3.71883	0.741333	standard
3.74899	0.999998	standard
3.77944	0.436498	standard
6.73056	0.118451	standard
6.77213	0.252531	standard
6.81412	0.181209	standard
6.85472	0.423194	standard
6.89604	0.493781	standard
7.25914	0.279982	standard
7.30041	0.445466	standard
7.34179	0.204592	standard
3.52186	0.46533	standard
3.54233	0.999585	standard
3.5628	0.658966	standard
3.72758	0.658937	standard
3.74805	1.0	standard
3.76856	0.46377	standard
6.74525	0.116488	standard
6.77303	0.238482	standard
6.80086	0.145005	standard
6.86214	0.406502	standard
6.8897	0.456027	standard
7.27187	0.25308	standard
7.29947	0.42477	standard
7.32709	0.203901	standard
3.52736	0.481594	standard
3.54275	1.00002	standard
3.55819	0.624729	standard
3.73219	0.624692	standard
3.74765	0.99919	standard
3.76312	0.481237	standard
6.75252	0.116011	standard
6.77335	0.233271	standard
6.79424	0.135205	standard
6.86577	0.402878	standard
6.88641	0.440196	standard
7.27841	0.2421	standard
7.29912	0.418297	standard
7.31985	0.206281	standard
3.53061	0.494457	standard
3.54294	1.00001	standard
3.55535	0.607709	standard
3.73509	0.605909	standard
3.74744	0.999898	standard
3.75982	0.492143	standard
6.75683	0.116618	standard
6.77351	0.231193	standard
6.79021	0.131014	standard
6.86794	0.40284	standard
6.88445	0.432925	standard
7.28241	0.236161	standard
7.29896	0.415602	standard
7.31555	0.208507	standard
3.53275	0.500505	standard
3.54306	1.00011	standard
3.55338	0.595085	standard
3.737	0.594647	standard
3.74732	0.999302	standard
3.75762	0.500334	standard
6.75969	0.118344	standard
6.77359	0.229782	standard
6.78755	0.127086	standard
6.86936	0.403884	standard
6.88312	0.42682	standard
7.28507	0.231366	standard
7.29888	0.412455	standard
7.31271	0.211478	standard
3.53432	0.507687	standard
3.54313	1.0	standard
3.55196	0.585674	standard
3.73842	0.585605	standard
3.74727	0.997644	standard
3.75616	0.506326	standard
6.76169	0.119077	standard
6.77364	0.229115	standard
6.78557	0.124334	standard
6.87037	0.405817	standard
6.88217	0.421418	standard
7.28698	0.226617	standard
7.29883	0.41325	standard
7.31064	0.213619	standard
3.5349	0.509877	standard
3.54316	1.00014	standard
3.55142	0.582723	standard
3.73896	0.583352	standard
3.74722	0.998641	standard
3.75553	0.510295	standard
6.76247	0.119102	standard
6.77364	0.228906	standard
6.78478	0.123976	standard
6.87079	0.407065	standard
6.88178	0.419825	standard
7.28776	0.226763	standard
7.2988	0.412017	standard
7.30986	0.21431	standard
3.53544	0.512228	standard
3.54318	1.00041	standard
3.55093	0.579651	standard
3.73945	0.579671	standard
3.74722	0.999139	standard
3.75494	0.512767	standard
6.76326	0.120812	standard
6.77364	0.228651	standard
6.78409	0.122517	standard
6.87112	0.408284	standard
6.88146	0.417197	standard
7.28843	0.225037	standard
7.29879	0.411253	standard
7.30918	0.21613	standard
3.53632	0.514539	standard
3.5432	1.00012	standard
3.55009	0.576151	standard
3.74028	0.576173	standard
3.7472	0.998507	standard
3.75411	0.515634	standard
6.76445	0.121174	standard
6.77369	0.228519	standard
6.783	0.121147	standard
6.87173	0.409948	standard
6.88089	0.416477	standard
7.28958	0.222724	standard
7.29874	0.411929	standard
7.30798	0.216645	standard
3.53666	0.516109	standard
3.54323	1.0	standard
3.5497	0.573853	standard
3.74068	0.57413	standard
3.74717	0.997533	standard
3.75372	0.516499	standard
6.76494	0.120923	standard
6.77369	0.228034	standard
6.78251	0.120867	standard
6.87194	0.409028	standard
6.88065	0.414234	standard
7.29007	0.222317	standard
7.29874	0.411412	standard
7.30749	0.216488	standard
3.53705	0.51923	standard
3.54323	1.0	standard
3.54941	0.570647	standard
3.74097	0.57091	standard
3.74715	0.999611	standard
3.75343	0.51701	standard
6.76534	0.120742	standard
6.7737	0.228007	standard
6.78201	0.120958	standard
6.87221	0.411411	standard
6.88046	0.413663	standard
7.29046	0.222195	standard
7.29875	0.410862	standard
7.30707	0.217005	standard
3.53847	0.535053	standard
3.54328	1.0012	standard
3.54803	0.55175	standard
3.7424	0.556226	standard
3.74713	1.00016	standard
3.75191	0.534683	standard
6.76731	0.12066	standard
6.77372	0.227942	standard
6.78014	0.120704	standard
6.87316	0.41118	standard
6.87951	0.410772	standard
7.29235	0.218789	standard
7.29871	0.41128	standard
7.30508	0.219653	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-[(2-Hydroxyethyl)anilino]ethan-1-ol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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