2-Aminophenol

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00726
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2
	Note 1	9,11?10,12

Sample description:

Compound	Type	Concentration
2-Aminophenol	Solute	SaturatedmM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	10	9	11	12
10	6.782	7.513	1.661	7.968
9	0	6.836	7.746	1.443
11	0	0	6.879	0
12	0	0	0	6.867

Spectra

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

PPM	Amplitude	Peak Type
6.76299	0.149366	standard
6.76623	0.160828	standard
6.77817	0.401157	standard
6.78134	0.425475	standard
6.79318	0.346444	standard
6.79654	0.356544	standard
6.81932	0.220373	standard
6.82185	0.259921	standard
6.83441	0.448093	standard
6.83702	0.513083	standard
6.8493	0.31006	standard
6.85194	0.328572	standard
6.85886	0.640302	standard
6.86139	0.570793	standard
6.87459	1.00001	standard
6.88656	0.348303	standard
6.88993	0.309701	standard
-0.911183	5.125e-06	standard
6.84107	1.0	standard
-0.921102	3.125e-06	standard
6.68461	0.0293361	standard
6.8416	1.0	standard
-0.833718	2.125e-06	standard
6.66368	0.0159441	standard
6.72418	0.0450291	standard
6.84267	1.0	standard
-0.911877	2.125e-06	standard
6.65872	0.0158791	standard
6.67895	0.0192661	standard
6.72507	0.0543651	standard
6.73757	0.0562631	standard
6.84307	1.0	standard
6.92682	0.0886112	standard
-0.981208	2.125e-06	standard
6.67171	0.0186801	standard
6.6912	0.02313	standard
6.73136	0.063743	standard
6.84346	1.0	standard
6.92049	0.111472	standard
-0.778968	1.125e-06	standard
6.7306	0.0620577	standard
6.74125	0.0783246	standard
6.76475	0.19636	standard
6.77742	0.241955	standard
6.79887	0.427898	standard
6.81179	0.514068	standard
6.83903	0.793343	standard
6.85015	0.809039	standard
6.86285	1.00004	standard
6.87282	0.669102	standard
6.89592	0.333218	standard
6.74915	0.116002	standard
6.75535	0.134222	standard
6.77332	0.349741	standard
6.78005	0.400529	standard
6.79736	0.43208	standard
6.80491	0.579501	standard
6.81329	0.350543	standard
6.83784	0.667331	standard
6.85497	1.00001	standard
6.86032	0.902255	standard
6.86708	0.903535	standard
6.87404	0.810626	standard
6.88407	0.467843	standard
6.89146	0.347442	standard
6.8988	0.235169	standard
6.75801	0.149907	standard
6.76215	0.16512	standard
6.77657	0.420557	standard
6.78096	0.458966	standard
6.79508	0.411175	standard
6.79972	0.437672	standard
6.81502	0.247139	standard
6.81859	0.307537	standard
6.83385	0.497159	standard
6.83736	0.608902	standard
6.85671	0.968431	standard
6.86991	0.833788	standard
6.87476	1.00007	standard
6.88852	0.374815	standard
6.89312	0.30693	standard
6.76299	0.149384	standard
6.76623	0.160847	standard
6.77817	0.401174	standard
6.78134	0.425492	standard
6.79318	0.346411	standard
6.79654	0.356507	standard
6.81932	0.220362	standard
6.82185	0.259914	standard
6.83441	0.448082	standard
6.83702	0.513071	standard
6.8493	0.31002	standard
6.85194	0.328535	standard
6.85886	0.640251	standard
6.86139	0.57074	standard
6.87459	1.00001	standard
6.88656	0.348332	standard
6.88993	0.309738	standard
6.76633	0.163546	standard
6.76891	0.173861	standard
6.77904	0.424807	standard
6.7815	0.440776	standard
6.79168	0.335165	standard
6.79426	0.340539	standard
6.82207	0.225157	standard
6.82414	0.257633	standard
6.83477	0.46597	standard
6.8367	0.510398	standard
6.84726	0.290818	standard
6.8491	0.293893	standard
6.8602	0.6072	standard
6.86215	0.559603	standard
6.87287	1.00031	standard
6.87515	0.988546	standard
6.8853	0.368485	standard
6.88788	0.340044	standard
6.76869	0.175355	standard
6.7708	0.184635	standard
6.77964	0.438042	standard
6.78159	0.449795	standard
6.79047	0.326798	standard
6.79258	0.329373	standard
6.82414	0.234	standard
6.82572	0.259831	standard
6.835	0.472968	standard
6.83659	0.506167	standard
6.84559	0.279219	standard
6.84727	0.280862	standard
6.86112	0.589328	standard
6.86276	0.551976	standard
6.87347	1.00017	standard
6.88435	0.383107	standard
6.88654	0.359895	standard
6.76957	0.180416	standard
6.7715	0.189411	standard
6.77982	0.437966	standard
6.78168	0.453558	standard
6.78995	0.318959	standard
6.79201	0.320563	standard
6.82485	0.232861	standard
6.82644	0.257846	standard
6.8351	0.482068	standard
6.83651	0.510988	standard
6.84497	0.274017	standard
6.8466	0.275738	standard
6.86151	0.583876	standard
6.86304	0.55162	standard
6.87368	1.00024	standard
6.88401	0.392399	standard
6.886	0.370133	standard
6.77034	0.198921	standard
6.77221	0.208744	standard
6.77994	0.483906	standard
6.78168	0.494394	standard
6.78945	0.344866	standard
6.79132	0.345768	standard
6.82566	0.25892	standard
6.82702	0.283085	standard
6.83516	0.523967	standard
6.83652	0.554673	standard
6.84448	0.299794	standard
6.8459	0.301514	standard
6.86186	0.630295	standard
6.86325	0.599466	standard
6.87375	1.00079	standard
6.87574	0.730325	standard
6.8837	0.431866	standard
6.88557	0.40929	standard
6.7716	0.273995	standard
6.77332	0.28686	standard
6.78026	0.660821	standard
6.78167	0.672281	standard
6.78875	0.456036	standard
6.79033	0.456016	standard
6.82691	0.359988	standard
6.8279	0.385888	standard
6.83522	0.704153	standard
6.83642	0.739253	standard
6.84356	0.397163	standard
6.84483	0.399403	standard
6.86245	0.837933	standard
6.86362	0.804669	standard
6.87134	0.779706	standard
6.87274	0.861741	standard
6.87451	1.00004	standard
6.87618	0.898599	standard
6.88315	0.591808	standard
6.88479	0.561675	standard
6.77221	0.304663	standard
6.7737	0.317414	standard
6.78033	0.702805	standard
6.78177	0.725296	standard
6.78834	0.486802	standard
6.78984	0.485939	standard
6.82727	0.379176	standard
6.82843	0.408947	standard
6.83536	0.776786	standard
6.83634	0.814027	standard
6.84315	0.427146	standard
6.84434	0.429457	standard
6.86268	0.883218	standard
6.86386	0.85131	standard
6.87106	0.808651	standard
6.87235	0.847593	standard
6.87476	1.00073	standard
6.87637	0.933679	standard
6.88295	0.647695	standard
6.88445	0.618909	standard
6.7727	0.322032	standard
6.7741	0.334912	standard
6.78044	0.733776	standard
6.78177	0.757298	standard
6.78804	0.503451	standard
6.78945	0.501989	standard
6.82766	0.398453	standard
6.82873	0.42721	standard
6.83531	0.802627	standard
6.83637	0.837577	standard
6.84275	0.446767	standard
6.84385	0.448596	standard
6.86287	0.919122	standard
6.86396	0.88849	standard
6.87084	0.832194	standard
6.87198	0.846362	standard
6.87498	1.00005	standard
6.87648	0.956232	standard
6.88274	0.67667	standard
6.88422	0.649894	standard
6.77358	0.348286	standard
6.7748	0.360761	standard
6.78054	0.776033	standard
6.78178	0.783294	standard
6.78754	0.523515	standard
6.78876	0.521335	standard
6.8284	0.414865	standard
6.82944	0.443487	standard
6.83544	0.860866	standard
6.83625	0.889782	standard
6.84213	0.460445	standard
6.84318	0.462257	standard
6.86324	0.949678	standard
6.86429	0.916351	standard
6.87053	0.868443	standard
6.87142	0.859609	standard
6.87539	1.00001	standard
6.87675	0.976191	standard
6.88245	0.718518	standard
6.88373	0.697256	standard
6.77484	0.372724	standard
6.77591	0.38168	standard
6.78077	0.835707	standard
6.78175	0.837951	standard
6.78662	0.528995	standard
6.78769	0.520925	standard
6.82961	0.453812	standard
6.83032	0.476177	standard
6.83546	0.88955	standard
6.83622	0.923545	standard
6.84125	0.493057	standard
6.84198	0.494632	standard
6.86381	0.974739	standard
6.86473	0.946572	standard
6.86999	0.898163	standard
6.87073	0.879061	standard
6.876	0.999705	standard
6.87706	1.00015	standard
6.88194	0.766379	standard
6.88301	0.753116	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Aminophenol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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