3-Hydroxyanthranilic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00951
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)
	Note 1	13?14

Sample description:

Compound	Type	Concentration
3-Hydroxyanthranilic acid	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	12	13	14
12	6.693	7.654	7.605
13	0	7.294	1.584
14	0	0	6.923

Spectra

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

PPM	Amplitude	Peak Type
6.67722	0.465853	standard
6.69244	1.00083	standard
6.70776	0.556165	standard
6.91473	0.653267	standard
6.91759	0.65939	standard
6.92989	0.581607	standard
6.93275	0.574914	standard
7.28509	0.629744	standard
7.28795	0.634635	standard
7.30035	0.599339	standard
7.30333	0.593956	standard
-0.98101	1.2125e-05	standard
6.46463	0.107613	standard
6.65217	0.386831	standard
6.82571	1.0	standard
6.892	0.715918	standard
7.0185	0.220609	standard
7.08071	0.107716	standard
7.19514	0.473616	standard
7.25645	0.347087	standard
7.36413	0.258834	standard
7.42568	0.222908	standard
-0.957503	9.125e-06	standard
6.54687	0.250124	standard
6.67133	0.808891	standard
6.79276	0.973806	standard
6.85943	0.77625	standard
6.89299	1.00001	standard
6.98546	0.374015	standard
7.01919	0.279401	standard
7.22486	0.741123	standard
7.25828	0.636534	standard
7.34411	0.496096	standard
7.37768	0.445656	standard
-0.980117	6.125e-06	standard
6.58611	0.328324	standard
6.68	0.991686	standard
6.77303	0.936779	standard
6.87424	0.831255	standard
6.89655	1.00001	standard
6.96874	0.454408	standard
6.99121	0.391042	standard
7.24094	0.788945	standard
7.26341	0.718528	standard
7.33274	0.587584	standard
7.35522	0.540516	standard
-0.853159	4.125e-06	standard
6.5989	0.341822	standard
6.68255	1.0	standard
6.76568	0.876504	standard
6.87914	0.807808	standard
6.89834	0.946314	standard
6.96332	0.464063	standard
6.98245	0.413775	standard
7.24649	0.764523	standard
7.26573	0.70768	standard
7.32877	0.586031	standard
7.34802	0.546172	standard
-0.78958	3.125e-06	standard
6.60901	0.351328	standard
6.68438	1.0	standard
6.75953	0.825464	standard
6.88327	0.786614	standard
6.89993	0.901474	standard
6.95895	0.469731	standard
6.97577	0.429052	standard
7.25104	0.742382	standard
7.26774	0.695541	standard
7.32549	0.582015	standard
7.34231	0.547686	standard
-0.693965	1.125e-06	standard
6.65263	0.412718	standard
6.69066	1.00011	standard
6.72869	0.640597	standard
6.90227	0.697504	standard
6.90979	0.736283	standard
6.9403	0.534146	standard
6.94769	0.517548	standard
7.27199	0.664051	standard
7.27951	0.648997	standard
7.30997	0.587707	standard
7.31749	0.578892	standard
6.66651	0.440489	standard
6.69184	1.00029	standard
6.71728	0.591404	standard
6.90908	0.67815	standard
6.91393	0.687405	standard
6.93445	0.558111	standard
6.9393	0.548013	standard
7.27924	0.640104	standard
7.28409	0.645972	standard
7.3046	0.592978	standard
7.30957	0.586433	standard
6.67325	0.455977	standard
6.69224	1.00053	standard
6.71133	0.568928	standard
6.91259	0.66318	standard
6.91616	0.670203	standard
6.93162	0.572975	standard
6.93519	0.565277	standard
7.28295	0.6342	standard
7.28653	0.63941	standard
7.30198	0.601871	standard
7.30556	0.596307	standard
6.67722	0.465861	standard
6.69244	1.00083	standard
6.70776	0.556145	standard
6.91473	0.65319	standard
6.91759	0.659311	standard
6.92989	0.581559	standard
6.93275	0.574869	standard
7.28509	0.629677	standard
7.28795	0.634565	standard
7.30035	0.599283	standard
7.30333	0.593904	standard
6.6799	0.471605	standard
6.69259	1.0	standard
6.70528	0.546788	standard
6.91609	0.642683	standard
6.91851	0.648321	standard
6.92878	0.583911	standard
6.9312	0.577786	standard
7.28655	0.623102	standard
7.28897	0.627882	standard
7.29934	0.603003	standard
7.30176	0.598012	standard
6.68178	0.486518	standard
6.69264	1.00158	standard
6.7035	0.533108	standard
6.91716	0.640822	standard
6.91922	0.645888	standard
6.92808	0.598261	standard
6.93001	0.593058	standard
7.28763	0.61304	standard
7.28968	0.617496	standard
7.29864	0.625727	standard
7.30057	0.621527	standard
6.68248	0.486131	standard
6.69269	1.0	standard
6.7028	0.529698	standard
6.91755	0.632129	standard
6.91953	0.637237	standard
6.92777	0.593948	standard
6.92963	0.588732	standard
7.28812	0.615059	standard
7.28998	0.619387	standard
7.29833	0.619389	standard
7.30019	0.615058	standard
6.68317	0.487503	standard
6.69269	1.0	standard
6.70221	0.528142	standard
6.91795	0.6363	standard
6.91973	0.641163	standard
6.92746	0.592717	standard
6.92924	0.58748	standard
7.28851	0.612133	standard
7.29029	0.616651	standard
7.29802	0.616653	standard
7.2998	0.612133	standard
6.68426	0.492345	standard
6.69274	1.00263	standard
6.70122	0.528663	standard
6.91853	0.634684	standard
6.92014	0.63951	standard
6.92707	0.606574	standard
6.92855	0.601783	standard
7.28909	0.613138	standard
7.2907	0.617707	standard
7.29763	0.628327	standard
7.29911	0.624099	standard
6.68466	0.49342	standard
6.69274	1.00293	standard
6.70072	0.528123	standard
6.91882	0.634601	standard
6.92034	0.639455	standard
6.92686	0.609469	standard
6.92826	0.604691	standard
7.2894	0.625649	standard
7.29079	0.629751	standard
7.29741	0.618392	standard
7.29893	0.61393	standard
6.68515	0.494788	standard
6.69274	1.00324	standard
6.70032	0.52751	standard
6.91902	0.635575	standard
6.92044	0.640273	standard
6.92665	0.601247	standard
6.92807	0.59625	standard
7.28958	0.61607	standard
7.291	0.620574	standard
7.29721	0.620575	standard
7.29863	0.616069	standard
6.68585	0.496987	standard
6.69274	1.0039	standard
6.69973	0.526463	standard
6.9194	0.62893	standard
6.92075	0.633812	standard
6.92634	0.598624	standard
6.92769	0.593458	standard
7.28996	0.611326	standard
7.29131	0.616061	standard
7.2969	0.616062	standard
7.29825	0.611326	standard
6.68694	0.494854	standard
6.69279	1.0	standard
6.69864	0.519859	standard
6.92009	0.631334	standard
6.92115	0.635761	standard
6.92594	0.60572	standard
6.927	0.601074	standard
7.29065	0.616295	standard
7.29171	0.620633	standard
7.2965	0.620634	standard
7.29756	0.616295	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-Hydroxyanthranilic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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