2-Anilinoethanol

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02592
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
	Note 1	16,17?18,19

Sample description:

Compound	Type	Concentration
2-Anilinoethanol	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

	11	12	13	14	15	16	17	18	19
11	6.864	7.471	7.471	0	0	0	0	0	0
12	0	7.282	1.5	8.407	0	0	0	0	0
13	0	0	7.282	0	8.407	0	0	0	0
14	0	0	0	6.857	1.5	0	0	0	0
15	0	0	0	0	6.857	0	0	0	0
16	0	0	0	0	0	3.263	-14.0	5.939	5.939
17	0	0	0	0	0	0	3.263	5.939	5.939
18	0	0	0	0	0	0	0	3.758	-14.0
19	0	0	0	0	0	0	0	0	3.758

Spectra

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

PPM	Amplitude	Peak Type
3.25263	0.377411	standard
3.26253	0.743999	standard
3.27243	0.399313	standard
3.74796	0.399313	standard
3.75786	0.743999	standard
3.76776	0.377411	standard
6.85066	0.734287	standard
6.86422	1.00031	standard
6.87645	0.21831	standard
7.26857	0.338454	standard
7.28176	0.544141	standard
7.29489	0.298961	standard
3.0773	0.149841	standard
3.12163	0.185916	standard
3.25876	0.595534	standard
3.38604	0.588987	standard
3.63437	0.589805	standard
3.76163	0.595621	standard
3.89876	0.185974	standard
3.94306	0.149933	standard
6.66348	0.130082	standard
6.74324	0.3995	standard
6.93604	1.0	standard
7.13816	0.7052	standard
7.29488	0.342039	standard
7.33056	0.293544	standard
7.50026	0.114218	standard
3.16371	0.247521	standard
3.25873	0.689059	standard
3.3502	0.575088	standard
3.6702	0.575106	standard
3.76167	0.689087	standard
3.85668	0.247561	standard
6.72878	0.195538	standard
6.78128	0.539697	standard
6.85081	0.422914	standard
6.91385	1.0	standard
6.96208	0.525877	standard
7.17381	0.623337	standard
7.30568	0.470894	standard
7.429	0.179906	standard
3.18536	0.309847	standard
3.25887	0.783241	standard
3.33046	0.57937	standard
3.68988	0.577976	standard
3.76152	0.783251	standard
3.83492	0.309097	standard
6.76479	0.248964	standard
6.80077	0.629689	standard
6.85634	0.480589	standard
6.90227	1.0	standard
6.94385	0.473173	standard
7.19608	0.586876	standard
7.29474	0.573339	standard
7.39001	0.23243	standard
3.19367	0.335819	standard
3.25921	0.823737	standard
3.32355	0.57998	standard
3.69679	0.578497	standard
3.76119	0.823727	standard
3.82672	0.335832	standard
6.77691	0.271253	standard
6.80733	0.662532	standard
6.85789	0.503276	standard
6.89805	1.00001	standard
6.93655	0.456281	standard
7.20417	0.575369	standard
7.29174	0.605613	standard
7.37722	0.253184	standard
3.20057	0.357455	standard
3.25961	0.856804	standard
3.31797	0.581283	standard
3.70242	0.581294	standard
3.76078	0.856828	standard
3.81979	0.358588	standard
6.78651	0.292837	standard
6.81255	0.691228	standard
6.85908	0.524391	standard
6.89453	1.0	standard
6.93044	0.442736	standard
7.2109	0.566287	standard
7.28967	0.632594	standard
7.36711	0.270081	standard
3.2322	0.462323	standard
3.26175	0.99739	standard
3.2913	0.581476	standard
3.72905	0.583124	standard
3.75865	0.997338	standard
3.78819	0.462319	standard
6.83568	0.829666	standard
6.86322	0.652092	standard
6.87719	1.00001	standard
6.89957	0.372951	standard
7.24404	0.52028	standard
7.28334	0.729806	standard
7.3228	0.358897	standard
3.24248	0.479324	standard
3.26223	0.999942	standard
3.28199	0.560055	standard
3.73841	0.560064	standard
3.75816	1.0	standard
3.77786	0.48113	standard
6.84302	0.877498	standard
6.86463	0.759112	standard
6.8708	0.989908	standard
6.88824	0.333382	standard
7.25606	0.483742	standard
7.28236	0.731688	standard
7.30869	0.378492	standard
3.24758	0.471448	standard
3.26241	0.961766	standard
3.27723	0.525558	standard
3.74316	0.525569	standard
3.75799	0.96185	standard
3.77276	0.470082	standard
6.84657	0.926425	standard
6.86738	1.00005	standard
6.88242	0.301176	standard
7.26225	0.449542	standard
7.28201	0.703842	standard
7.30174	0.374451	standard
3.2506	0.416362	standard
3.26248	0.841871	standard
3.27436	0.455404	standard
3.74603	0.455404	standard
3.75791	0.841872	standard
3.7698	0.416363	standard
6.84903	0.870996	standard
6.86514	1.00007	standard
6.87882	0.253032	standard
7.26603	0.384629	standard
7.28182	0.613182	standard
7.29761	0.334664	standard
3.25263	0.37741	standard
3.26253	0.743997	standard
3.27243	0.399313	standard
3.74796	0.399313	standard
3.75786	0.743997	standard
3.76776	0.377411	standard
6.85066	0.734288	standard
6.86422	1.00031	standard
6.87646	0.218311	standard
7.26857	0.338455	standard
7.28176	0.544144	standard
7.29489	0.298961	standard
3.25406	0.400229	standard
3.26255	0.785358	standard
3.27099	0.413495	standard
3.74935	0.411979	standard
3.75782	0.786965	standard
3.76628	0.399003	standard
6.85155	0.70646	standard
6.86365	1.00033	standard
6.87478	0.219378	standard
7.27041	0.346852	standard
7.28166	0.568886	standard
7.29298	0.324335	standard
3.25466	0.433322	standard
3.26258	0.851001	standard
3.2705	0.44647	standard
3.74989	0.44647	standard
3.75782	0.851002	standard
3.76574	0.433322	standard
6.85198	0.759093	standard
6.86336	1.00019	standard
6.87408	0.235899	standard
7.27113	0.370365	standard
7.28166	0.619128	standard
7.29218	0.35376	standard
3.25515	0.473766	standard
3.26258	0.929556	standard
3.27	0.48723	standard
3.75039	0.48723	standard
3.75782	0.929557	standard
3.76524	0.473767	standard
6.85229	0.816569	standard
6.86291	1.00009	standard
6.87349	0.256053	standard
7.27176	0.404829	standard
7.28165	0.67848	standard
7.29149	0.386688	standard
3.25599	0.518961	standard
3.26258	1.00187	standard
3.26916	0.518959	standard
3.75118	0.517581	standard
3.75782	1.00187	standard
3.76435	0.518375	standard
6.85285	0.857812	standard
6.85541	0.436345	standard
6.86216	0.961366	standard
6.86392	0.791116	standard
6.8724	0.270784	standard
7.27284	0.435413	standard
7.28162	0.728325	standard
7.29041	0.420553	standard
3.25634	0.518063	standard
3.26258	1.00209	standard
3.26882	0.518062	standard
3.75158	0.518063	standard
3.75782	1.00209	standard
3.76405	0.518063	standard
6.85311	0.855684	standard
6.85607	0.407952	standard
6.86191	0.938132	standard
6.86395	0.739805	standard
6.87201	0.26778	standard
7.27331	0.433485	standard
7.28162	0.728284	standard
7.28992	0.419495	standard
3.25664	0.517989	standard
3.26258	1.00209	standard
3.26852	0.517989	standard
3.75187	0.518018	standard
3.75782	1.0023	standard
3.76371	0.519685	standard
6.85332	0.855245	standard
6.85658	0.385891	standard
6.86168	0.915047	standard
6.864	0.685312	standard
6.87161	0.267472	standard
7.2737	0.429456	standard
7.28161	0.728934	standard
7.28952	0.423909	standard
3.25802	0.51425	standard
3.26263	0.999724	standard
3.26718	0.516893	standard
3.75321	0.516929	standard
3.75777	1.0	standard
3.76232	0.51693	standard
6.85429	0.841052	standard
6.85859	0.412267	standard
6.86068	0.879221	standard
6.86416	0.550316	standard
6.86993	0.26205	standard
7.27551	0.425311	standard
7.28161	0.72705	standard
7.28768	0.423632	standard

View GSD Peaks

Guided Ideographic Spin System Model Optimization

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Web Services:

Simulation: simulation_1

External links:

2-Anilinoethanol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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