2-5-Dihydroxybenzoic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00664
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
	Note 1	None

Sample description:

Compound	Type	Concentration
2,5-DIHYDROXYBENZOIC 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	6.986	8.72	3.095
13	0	6.842	0.017
14	0	0	7.296

Spectra

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

PPM	Amplitude	Peak Type
6.8323	0.792487	standard
6.84975	1.00044	standard
6.97486	0.561439	standard
6.98086	0.569693	standard
6.99229	0.449844	standard
6.9983	0.453591	standard
7.29344	0.98946	standard
7.29948	0.973457	standard
-0.99321	1.7125e-05	standard
6.68262	0.0827021	standard
6.89801	1.0	standard
6.95941	0.587395	standard
7.18039	0.160223	standard
7.27553	0.493049	standard
-0.970794	1.0125e-05	standard
6.73997	0.174122	standard
6.88403	1.0	standard
6.91782	0.712646	standard
6.96312	0.626461	standard
7.06836	0.0984541	standard
7.10772	0.175255	standard
7.27781	0.670644	standard
7.31823	0.544023	standard
-0.9213	6.125e-06	standard
6.76914	0.256848	standard
6.87741	1.00001	standard
6.93194	0.604236	standard
6.96579	0.614685	standard
7.04088	0.138361	standard
7.07453	0.20189	standard
7.28093	0.739834	standard
7.31397	0.621897	standard
-0.922788	5.125e-06	standard
6.77858	0.293991	standard
6.87495	1.00001	standard
6.93642	0.584858	standard
6.9669	0.607247	standard
7.03309	0.158296	standard
7.06365	0.217237	standard
7.28222	0.761287	standard
7.3123	0.649543	standard
-0.875873	4.125e-06	standard
6.78596	0.327357	standard
6.87277	1.00001	standard
6.9401	0.577577	standard
6.96798	0.605676	standard
7.02704	0.179005	standard
7.05504	0.233858	standard
7.28327	0.780906	standard
7.3109	0.671623	standard
-0.466729	1.125e-06	standard
6.81655	0.560853	standard
6.86011	1.0	standard
6.95993	0.551421	standard
6.9747	0.583594	standard
7.00349	0.313565	standard
7.01821	0.340153	standard
7.28924	0.889025	standard
7.30394	0.822831	standard
-0.886386	1.125e-06	standard
6.82556	0.678674	standard
6.85461	1.00015	standard
6.96798	0.550851	standard
6.97794	0.579703	standard
6.99699	0.382514	standard
7.00697	0.396714	standard
7.2915	0.943554	standard
7.30145	0.895262	standard
6.82982	0.747296	standard
6.85163	1.00027	standard
6.97221	0.55139	standard
6.97976	0.577767	standard
6.99399	0.423862	standard
7.00145	0.431465	standard
7.29271	0.975294	standard
7.30025	0.937398	standard
6.8323	0.792542	standard
6.84975	1.00044	standard
6.97486	0.561405	standard
6.98086	0.569654	standard
6.99229	0.449841	standard
6.9983	0.453591	standard
7.29344	0.989441	standard
7.29948	0.973441	standard
6.83394	0.824203	standard
6.84846	1.00064	standard
6.97663	0.560391	standard
6.98167	0.569786	standard
6.99119	0.474316	standard
6.99623	0.462452	standard
7.29392	0.999297	standard
7.29895	0.999294	standard
6.83503	0.837456	standard
6.84752	0.989667	standard
6.97791	0.552809	standard
6.98227	0.563009	standard
6.99039	0.482944	standard
6.99465	0.470852	standard
7.29431	1.00063	standard
7.29861	0.999714	standard
6.83552	0.844618	standard
6.84712	0.987053	standard
6.9785	0.55372	standard
6.98247	0.563857	standard
6.99009	0.486892	standard
6.99406	0.4748	standard
7.29441	1.00091	standard
7.29847	1.00091	standard
6.83592	0.847773	standard
6.84677	0.979847	standard
6.97889	0.548806	standard
6.98267	0.559256	standard
6.98979	0.487403	standard
6.99357	0.4751	standard
7.29455	1.0	standard
7.29832	0.999999	standard
6.83651	0.851934	standard
6.84623	0.970152	standard
6.97968	0.541741	standard
6.98307	0.552491	standard
6.98939	0.488933	standard
6.99278	0.476528	standard
7.2948	1.00125	standard
7.29808	1.00125	standard
6.83681	0.85647	standard
6.84598	0.966846	standard
6.98008	0.544516	standard
6.98317	0.555015	standard
6.98919	0.491746	standard
6.99239	0.479387	standard
7.29489	1.0012	standard
7.29803	0.999468	standard
6.83706	0.860665	standard
6.84573	0.969396	standard
6.98037	0.542947	standard
6.98337	0.554117	standard
6.98898	0.493968	standard
6.99209	0.480917	standard
7.29494	0.99916	standard
7.29799	1.00108	standard
6.8375	0.863883	standard
6.84538	0.958347	standard
6.98087	0.538577	standard
6.98357	0.549371	standard
6.98879	0.49702	standard
6.9915	0.484912	standard
7.29509	1.00121	standard
7.29779	1.00121	standard
6.8381	0.873002	standard
6.84484	0.95522	standard
6.98165	0.534526	standard
6.98398	0.546226	standard
6.98829	0.502001	standard
6.99061	0.489124	standard
7.29528	1.00114	standard
7.2976	1.00114	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-5-Dihydroxybenzoic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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