3-4-Dihydroxyphenylacetic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01392
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
	Note 1	None

Sample description:

Compound	Type	Concentration
3,4-Dihydroxyphenylacetic 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

	13	14	15	16	17
13	6.704	8.047	1.987	0	0
14	0	6.852	0	0	0
15	0	0	6.807	0	0
16	0	0	0	3.388	-12.4
17	0	0	0	0	3.388

Spectra

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

PPM	Amplitude	Peak Type
3.3881	1.0	standard
6.69437	0.148778	standard
6.69752	0.156726	standard
6.71038	0.184431	standard
6.71353	0.189471	standard
6.80534	0.334543	standard
6.80848	0.322363	standard
6.84445	0.285008	standard
6.8605	0.230937	standard
3.3881	0.954106	standard
6.57396	0.059442	standard
6.79568	1.0	standard
6.99803	0.0710251	standard
3.3881	1.0	standard
6.62385	0.080343	standard
6.75895	0.491934	standard
6.80696	0.803404	standard
6.94335	0.104482	standard
3.3881	1.0	standard
6.64807	0.095367	standard
6.74805	0.364132	standard
6.81629	0.703458	standard
6.91708	0.129556	standard
3.3881	1.0	standard
6.65566	0.102008	standard
6.74465	0.330383	standard
6.81819	0.670114	standard
6.90866	0.139773	standard
3.3881	1.0	standard
6.66158	0.10769	standard
6.74159	0.306256	standard
6.81959	0.627789	standard
6.90209	0.148719	standard
3.3881	1.0	standard
6.67792	0.124258	standard
6.68554	0.13677	standard
6.71803	0.205018	standard
6.72562	0.225694	standard
6.80318	0.35941	standard
6.81083	0.335945	standard
6.83456	0.34663	standard
6.87474	0.195436	standard
3.3881	1.0	standard
6.68725	0.137603	standard
6.69237	0.147912	standard
6.71394	0.194341	standard
6.71907	0.205472	standard
6.80432	0.342137	standard
6.80952	0.324065	standard
6.83983	0.307273	standard
6.86659	0.215707	standard
3.3881	1.0	standard
6.69173	0.144268	standard
6.69567	0.153259	standard
6.71169	0.187864	standard
6.71563	0.195111	standard
6.80499	0.338542	standard
6.80883	0.323825	standard
6.84266	0.293328	standard
6.86278	0.225096	standard
3.3881	1.0	standard
6.69437	0.148762	standard
6.69752	0.156708	standard
6.71037	0.184399	standard
6.71353	0.18944	standard
6.80534	0.334503	standard
6.80848	0.322321	standard
6.84445	0.284995	standard
6.8605	0.23094	standard
3.3881	1.0	standard
6.69608	0.15246	standard
6.69865	0.159534	standard
6.70941	0.182785	standard
6.71199	0.186405	standard
6.80556	0.330458	standard
6.80828	0.319987	standard
6.84564	0.279723	standard
6.85902	0.234902	standard
3.3881	1.0	standard
6.6973	0.156276	standard
6.69946	0.16068	standard
6.70877	0.181774	standard
6.71094	0.184446	standard
6.80586	0.332975	standard
6.80801	0.326394	standard
6.84653	0.275985	standard
6.85803	0.237738	standard
3.3881	1.0	standard
6.69774	0.155209	standard
6.6999	0.159806	standard
6.70841	0.180151	standard
6.71057	0.180151	standard
6.80595	0.332117	standard
6.80794	0.328164	standard
6.84683	0.274566	standard
6.85758	0.238631	standard
3.3881	1.0	standard
6.69813	0.156609	standard
6.7001	0.16094	standard
6.70821	0.180181	standard
6.71018	0.180073	standard
6.80591	0.328775	standard
6.80788	0.324909	standard
6.84718	0.273078	standard
6.85723	0.239888	standard
3.3881	1.0	standard
6.6989	0.158524	standard
6.70062	0.162662	standard
6.70779	0.179854	standard
6.70951	0.17945	standard
6.80609	0.329616	standard
6.8078	0.326237	standard
6.84772	0.271339	standard
6.85664	0.241638	standard
3.3881	1.0	standard
6.69917	0.159384	standard
6.70082	0.16198	standard
6.70758	0.17895	standard
6.70923	0.178392	standard
6.80608	0.327728	standard
6.80772	0.326037	standard
6.84792	0.270473	standard
6.85634	0.24239	standard
3.3881	1.0	standard
6.69946	0.159639	standard
6.70103	0.162221	standard
6.70747	0.178331	standard
6.70904	0.177683	standard
6.80617	0.327316	standard
6.80773	0.325707	standard
6.84812	0.269684	standard
6.85614	0.243011	standard
3.3881	1.0	standard
6.69994	0.161051	standard
6.70134	0.163619	standard
6.70712	0.175759	standard
6.70868	0.173201	standard
6.80625	0.327622	standard
6.80765	0.32764	standard
6.84847	0.267899	standard
6.85575	0.244148	standard
3.3881	1.0	standard
6.70061	0.163108	standard
6.70176	0.165545	standard
6.70671	0.174799	standard
6.70801	0.17221	standard
6.8063	0.321614	standard
6.8076	0.321627	standard
6.84901	0.266464	standard
6.85515	0.245959	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-4-Dihydroxyphenylacetic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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