3-5-Dichlorocatechol

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00662
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H
	Note 1	11?12

Sample description:

Compound	Type	Concentration
3,5-dichlorocatechol	Solute	SaturatedmM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	11	12
11	6.908	2.469
12	0	6.805

Spectra

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

PPM	Amplitude	Peak Type
6.80221	0.931187	standard
6.80696	1.00001	standard
6.90554	1.00001	standard
6.91029	0.931187	standard
-0.95175	9.125e-06	standard
6.77184	0.431028	standard
6.82815	1.0	standard
6.88435	1.0	standard
6.94066	0.431028	standard
-0.95304	5.125e-06	standard
6.78234	0.562677	standard
6.82108	1.00001	standard
6.89141	1.00001	standard
6.93016	0.562677	standard
-0.898685	3.125e-06	standard
6.78822	0.646577	standard
6.81748	1.0	standard
6.89502	1.0	standard
6.92428	0.646577	standard
-0.732251	2.125e-06	standard
6.79015	0.677095	standard
6.81628	0.999531	standard
6.89632	1.0	standard
6.92233	0.677981	standard
-0.835305	2.125e-06	standard
6.79168	0.703825	standard
6.81519	1.0	standard
6.89731	1.0	standard
6.92082	0.703825	standard
-0.951353	1.125e-06	standard
6.79836	0.837183	standard
6.81023	1.0	standard
6.90227	1.0	standard
6.91414	0.837183	standard
6.80051	0.88845	standard
6.80839	1.00017	standard
6.9041	1.00017	standard
6.91198	0.88845	standard
6.80154	0.911547	standard
6.80754	0.996872	standard
6.90506	1.00004	standard
6.91095	0.915152	standard
6.80221	0.931197	standard
6.80696	1.00001	standard
6.90554	1.00001	standard
6.91029	0.931197	standard
6.80258	0.942198	standard
6.80658	1.00014	standard
6.90592	1.00014	standard
6.90991	0.942198	standard
6.80286	0.950513	standard
6.80629	1.0004	standard
6.90621	1.0004	standard
6.90963	0.950513	standard
6.80306	0.954292	standard
6.80619	1.00049	standard
6.9063	0.994309	standard
6.90954	0.947659	standard
6.80315	0.957271	standard
6.8061	1.0007	standard
6.90639	0.994134	standard
6.90945	0.950252	standard
6.80324	0.962294	standard
6.80591	1.00136	standard
6.90659	1.00136	standard
6.90925	0.962294	standard
6.80334	0.964833	standard
6.80581	1.00148	standard
6.90669	1.00148	standard
6.90915	0.964833	standard
6.80344	0.966775	standard
6.80581	1.00201	standard
6.90668	1.00201	standard
6.90906	0.966775	standard
6.80353	0.960921	standard
6.80572	0.992793	standard
6.90688	1.00237	standard
6.90896	0.970787	standard
6.80372	1.00235	standard
6.80552	1.00236	standard
6.90697	1.00236	standard
6.90878	1.00235	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-5-Dichlorocatechol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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