Pyrocatechol

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01772
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
	Note 1	None

Sample description:

Compound	Type	Concentration
Pyrocatechol	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	9	10	11	12
9	6.935	6.132	1.735	7.678
10	0	6.935	7.678	1.735
11	0	0	6.86	0
12	0	0	0	6.86

Spectra

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

PPM	Amplitude	Peak Type
6.85031	0.628701	standard
6.85736	0.741801	standard
6.86194	0.788673	standard
6.86902	1.00007	standard
6.92694	0.992961	standard
6.93402	0.797006	standard
6.93855	0.742492	standard
6.94571	0.62764	standard
-0.994896	6.125e-06	standard
6.898	1.0	standard
-0.897198	3.125e-06	standard
6.75126	0.0358921	standard
6.89796	1.0	standard
7.04485	0.0358891	standard
-0.792159	2.125e-06	standard
6.78039	0.058013	standard
6.8984	1.0	standard
7.01552	0.058025	standard
-0.851175	2.125e-06	standard
6.79024	0.0741694	standard
6.89223	0.999371	standard
6.90371	1.0	standard
7.00567	0.0741874	standard
-0.911183	2.125e-06	standard
6.7983	0.0910221	standard
6.8406	0.180825	standard
6.88981	1.0	standard
6.90611	0.999494	standard
6.95543	0.180541	standard
6.99759	0.091085	standard
-0.703784	1.125e-06	standard
6.83247	0.315468	standard
6.85075	0.51187	standard
6.85686	0.472625	standard
6.86424	0.506195	standard
6.87895	0.994726	standard
6.91703	1.00001	standard
6.93167	0.506769	standard
6.93904	0.472772	standard
6.94516	0.511802	standard
6.96355	0.315117	standard
6.84263	0.462279	standard
6.85465	0.630844	standard
6.86209	0.644244	standard
6.87382	1.00001	standard
6.92214	0.993835	standard
6.93391	0.650402	standard
6.94125	0.631756	standard
6.95328	0.462245	standard
6.84751	0.564658	standard
6.85643	0.698629	standard
6.86203	0.740354	standard
6.87091	1.00002	standard
6.9251	0.99991	standard
6.93392	0.747236	standard
6.93954	0.700629	standard
6.94845	0.560981	standard
6.85031	0.628775	standard
6.85736	0.74182	standard
6.86194	0.788655	standard
6.86902	1.00007	standard
6.92694	0.992956	standard
6.93402	0.796991	standard
6.93855	0.742511	standard
6.94571	0.627714	standard
6.85208	0.683886	standard
6.85798	0.781367	standard
6.8618	0.828114	standard
6.86768	1.00025	standard
6.92823	1.00009	standard
6.93416	0.836443	standard
6.93793	0.783303	standard
6.94383	0.683899	standard
6.85336	0.721517	standard
6.8584	0.801814	standard
6.86171	0.846885	standard
6.86674	0.993493	standard
6.92922	1.00041	standard
6.93425	0.853985	standard
6.93755	0.79787	standard
6.9426	0.716315	standard
6.85385	0.736782	standard
6.85855	0.80732	standard
6.86166	0.860545	standard
6.8663	1.00044	standard
6.92961	0.998465	standard
6.93435	0.860399	standard
6.93741	0.814154	standard
6.94211	0.730761	standard
6.85424	0.745542	standard
6.85869	0.819341	standard
6.86156	0.861485	standard
6.866	0.992455	standard
6.92996	1.00013	standard
6.9344	0.871828	standard
6.93721	0.822447	standard
6.94167	0.745614	standard
6.85498	0.780785	standard
6.85893	0.837917	standard
6.86152	0.878228	standard
6.86541	0.991316	standard
6.93055	1.00017	standard
6.93444	0.885384	standard
6.93703	0.834843	standard
6.94093	0.781732	standard
6.85528	0.7907	standard
6.85902	0.845973	standard
6.86147	0.890545	standard
6.86516	1.00017	standard
6.93075	0.999824	standard
6.93449	0.881931	standard
6.93693	0.842983	standard
6.94063	0.792356	standard
6.85558	0.80216	standard
6.85907	0.85112	standard
6.86137	0.894392	standard
6.86496	0.997842	standard
6.93105	1.00019	standard
6.93454	0.897487	standard
6.93684	0.850384	standard
6.94039	0.80575	standard
6.85602	0.819328	standard
6.85922	0.861452	standard
6.86133	0.903823	standard
6.86452	1.00133	standard
6.93139	1.00035	standard
6.93464	0.899873	standard
6.93669	0.864811	standard
6.93994	0.811485	standard
6.85671	0.845802	standard
6.8594	0.875842	standard
6.86123	0.912706	standard
6.86392	1.00199	standard
6.93199	1.00092	standard
6.93473	0.906962	standard
6.9365	0.881297	standard
6.9392	0.845212	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Pyrocatechol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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