Chlorohydroquinone

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.02418
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H
	Note 1	a few contaminating peaks @6.965,6.81

Sample description:

Compound	Type	Concentration
chlorohydroquinone	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	11	12
10	6.72	8.801	2.697
11	0	6.888	0
12	0	0	6.92

Spectra

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

PPM	Amplitude	Peak Type
6.70834	0.435088	standard
6.71356	0.460612	standard
6.72588	0.536234	standard
6.73121	0.554124	standard
6.87926	0.976426	standard
6.89686	0.804494	standard
6.91701	1.0003	standard
6.92228	0.954539	standard
-0.959487	1.0125e-05	standard
6.52859	0.0665773	standard
6.57357	0.07636	standard
6.75711	0.490621	standard
6.83324	1.0	standard
6.89388	0.729548	standard
7.05482	0.121221	standard
-0.987755	6.125e-06	standard
6.59925	0.117044	standard
6.63444	0.13541	standard
6.74759	0.495306	standard
6.78266	0.705023	standard
6.84281	1.00001	standard
6.90255	0.795129	standard
6.93624	0.601057	standard
6.98942	0.254588	standard
-0.808128	3.125e-06	standard
6.63313	0.160386	standard
6.66134	0.183836	standard
6.74413	0.494557	standard
6.7722	0.651357	standard
6.84947	1.00001	standard
6.90599	0.832343	standard
6.93385	0.686636	standard
6.95817	0.414322	standard
-0.921201	3.125e-06	standard
6.64398	0.179677	standard
6.66964	0.203502	standard
6.74271	0.49898	standard
6.76823	0.637338	standard
6.85227	1.0	standard
6.90726	0.852031	standard
6.93281	0.74441	standard
-0.739194	2.125e-06	standard
6.65251	0.197818	standard
6.67593	0.220659	standard
6.74144	0.49043	standard
6.76469	0.626096	standard
6.85468	1.0	standard
6.9083	0.870969	standard
6.93201	0.813314	standard
6.68874	0.213933	standard
6.70179	0.237637	standard
6.73266	0.350349	standard
6.7456	0.39175	standard
6.86851	0.669271	standard
6.91296	1.00002	standard
6.92619	0.595516	standard
6.69987	0.375574	standard
6.70857	0.407827	standard
6.72921	0.527945	standard
6.73791	0.563808	standard
6.87426	0.980013	standard
6.90359	0.767458	standard
6.91532	1.00012	standard
6.92405	0.901342	standard
6.70519	0.413954	standard
6.71177	0.442753	standard
6.72719	0.537065	standard
6.73377	0.562075	standard
6.87733	0.984429	standard
6.8993	0.783706	standard
6.91643	1.00008	standard
6.92295	0.940248	standard
6.70834	0.435105	standard
6.71356	0.46062	standard
6.72588	0.53622	standard
6.73121	0.554108	standard
6.87926	0.976456	standard
6.89686	0.804562	standard
6.91701	1.0003	standard
6.92228	0.954549	standard
6.71041	0.447203	standard
6.71476	0.470174	standard
6.72508	0.535307	standard
6.72943	0.548624	standard
6.8806	0.965314	standard
6.89523	0.819617	standard
6.9175	1.00063	standard
6.92185	0.96398	standard
6.71189	0.473272	standard
6.71556	0.48036	standard
6.72437	0.541509	standard
6.72815	0.543532	standard
6.88154	0.976927	standard
6.89414	0.847194	standard
6.91779	1.00108	standard
6.92156	0.992138	standard
6.71237	0.470895	standard
6.71596	0.478382	standard
6.72417	0.548147	standard
6.72765	0.54193	standard
6.88194	0.970091	standard
6.89364	0.848579	standard
6.91789	1.00117	standard
6.92137	1.00043	standard
6.71287	0.475575	standard
6.71616	0.48296	standard
6.72387	0.546341	standard
6.72716	0.539965	standard
6.88234	0.967871	standard
6.89324	0.853436	standard
6.91798	1.00113	standard
6.92127	1.00053	standard
6.71376	0.479481	standard
6.71666	0.486945	standard
6.72347	0.540325	standard
6.72647	0.533544	standard
6.88283	0.960253	standard
6.89265	0.858158	standard
6.91818	1.00118	standard
6.92108	1.00078	standard
6.71405	0.477925	standard
6.71686	0.485419	standard
6.72337	0.541835	standard
6.72607	0.53541	standard
6.88313	0.95524	standard
6.89235	0.858612	standard
6.91828	1.00128	standard
6.92098	1.00094	standard
6.71445	0.482548	standard
6.71706	0.4901	standard
6.72317	0.537574	standard
6.72588	0.53059	standard
6.88333	0.955325	standard
6.89215	0.863127	standard
6.91837	1.00119	standard
6.92098	1.0009	standard
6.71494	0.481334	standard
6.71736	0.488904	standard
6.72297	0.538603	standard
6.72529	0.532027	standard
6.88372	0.947575	standard
6.89166	0.863913	standard
6.91847	1.00134	standard
6.92078	1.00113	standard
6.71583	0.493199	standard
6.71776	0.500255	standard
6.72257	0.535132	standard
6.7246	0.528335	standard
6.88432	0.94687	standard
6.89106	0.875416	standard
6.91866	1.00114	standard
6.92069	1.00101	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Chlorohydroquinone

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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