L-4-hydroxyphenylglycine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00917
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1
	Note 1	15,16?13,14

Sample description:

Compound	Type	Concentration
L-4-hydroxyphenylglycine	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	15	13	14	16	17
15	7.307	8.577	0	2.697	0
13	0	6.932	2.697	0	0
14	0	0	6.932	8.577	0
16	0	0	0	7.307	0
17	0	0	0	0	4.721

Spectra

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

PPM	Amplitude	Peak Type
4.72146	1.0	standard
6.9159	0.0703058	standard
6.92287	0.727945	standard
6.92661	0.235261	standard
6.93626	0.255751	standard
6.94002	0.796824	standard
6.94696	0.0812576	standard
7.29191	0.082167	standard
7.29882	0.797987	standard
7.30252	0.256336	standard
7.31217	0.232755	standard
7.31597	0.728297	standard
7.32288	0.0712143	standard
-0.853258	3.125e-06	standard
4.72146	0.895014	standard
6.73129	0.04026	standard
6.79414	0.300598	standard
6.84768	0.134006	standard
6.95928	0.236838	standard
7.0122	1.00001	standard
7.07607	0.174994	standard
7.1627	0.174877	standard
7.22658	0.999855	standard
7.2796	0.236622	standard
7.3912	0.134039	standard
7.44464	0.300584	standard
7.50749	0.040218	standard
-0.949667	2.125e-06	standard
4.72146	0.971424	standard
6.7967	0.0481716	standard
6.84603	0.461698	standard
6.87992	0.174838	standard
6.95728	0.267113	standard
6.99068	0.99863	standard
7.04058	0.141051	standard
7.1982	0.141042	standard
7.24813	1.0	standard
7.28149	0.267187	standard
7.35896	0.174957	standard
7.39274	0.461745	standard
7.44218	0.0481237	standard
-0.71648	1.125e-06	standard
4.72146	1.0	standard
6.83056	0.05359	standard
6.87008	0.549842	standard
6.89474	0.196978	standard
6.95367	0.274246	standard
6.97806	0.972676	standard
7.01788	0.123968	standard
7.2209	0.123979	standard
7.26073	0.972287	standard
7.28521	0.273851	standard
7.34404	0.196966	standard
7.3687	0.54985	standard
7.40822	0.053605	standard
-0.809914	1.125e-06	standard
4.72146	1.0	standard
6.8419	0.0551542	standard
6.87774	0.570861	standard
6.89942	0.202718	standard
6.95204	0.27311	standard
6.97353	0.951075	standard
7.00957	0.117456	standard
7.2293	0.117615	standard
7.26524	0.950961	standard
7.28685	0.272576	standard
7.33935	0.202494	standard
7.3611	0.571614	standard
7.39688	0.0552203	standard
-0.903149	1.125e-06	standard
4.72146	1.0	standard
6.85108	0.0567152	standard
6.88369	0.590924	standard
6.90311	0.207242	standard
6.9505	0.270816	standard
6.96986	0.92954	standard
7.00265	0.112439	standard
7.23612	0.112405	standard
7.26898	0.92873	standard
7.28827	0.271145	standard
7.33566	0.207217	standard
7.35509	0.590925	standard
7.3878	0.0566513	standard
4.72146	1.0	standard
6.89187	0.0649484	standard
6.90899	0.679565	standard
6.91849	0.227868	standard
6.9424	0.261449	standard
6.95189	0.85082	standard
6.96893	0.0926261	standard
7.26985	0.0926901	standard
7.28692	0.851025	standard
7.29637	0.261576	standard
7.32038	0.227679	standard
7.32988	0.679453	standard
7.3469	0.0652179	standard
4.72146	1.0	standard
6.90532	0.0683604	standard
6.91677	0.707778	standard
6.9231	0.23385	standard
6.93908	0.256413	standard
6.94539	0.822278	standard
6.95686	0.0865683	standard
7.28192	0.0867083	standard
7.29343	0.821843	standard
7.2997	0.25678	standard
7.31568	0.23329	standard
7.32202	0.707777	standard
7.33346	0.0686286	standard
4.72146	1.0	standard
6.91195	0.0696826	standard
6.92063	0.722046	standard
6.9253	0.237543	standard
6.93737	0.254636	standard
6.94204	0.808015	standard
6.95072	0.0832298	standard
7.28816	0.0840783	standard
7.29674	0.806906	standard
7.30152	0.25197	standard
7.31347	0.236332	standard
7.31819	0.720371	standard
7.32683	0.0701999	standard
4.72146	1.0	standard
6.9159	0.0702995	standard
6.92287	0.727953	standard
6.92661	0.235252	standard
6.93626	0.256565	standard
6.93999	0.797005	standard
6.94696	0.081095	standard
7.29191	0.0821517	standard
7.29882	0.797963	standard
7.30252	0.256295	standard
7.31217	0.232725	standard
7.31597	0.728296	standard
7.32288	0.071204	standard
4.72146	1.0	standard
6.91857	0.0705984	standard
6.92439	0.734878	standard
6.92751	0.236297	standard
6.93555	0.254531	standard
6.93865	0.7913	standard
6.94439	0.0800219	standard
7.29439	0.0806351	standard
7.30018	0.787709	standard
7.30333	0.252435	standard
7.31137	0.236592	standard
7.31445	0.730946	standard
7.3202	0.0718073	standard
4.72146	1.0	standard
6.92046	0.0715996	standard
6.9254	0.736021	standard
6.92812	0.236449	standard
6.93495	0.251544	standard
6.93766	0.785287	standard
6.9426	0.0791731	standard
7.29617	0.0795399	standard
7.30117	0.782868	standard
7.30383	0.251656	standard
7.31077	0.237635	standard
7.3134	0.737327	standard
7.31832	0.0722771	standard
4.72146	1.0	standard
6.92115	0.071288	standard
6.92581	0.735659	standard
6.92831	0.237618	standard
6.93474	0.251138	standard
6.93727	0.782927	standard
6.94191	0.0784054	standard
7.29696	0.0795523	standard
7.30156	0.780203	standard
7.30403	0.251363	standard
7.31046	0.234904	standard
7.313	0.737429	standard
7.31763	0.0720904	standard
4.72146	1.0	standard
6.92184	0.0708958	standard
6.92619	0.740678	standard
6.92851	0.240932	standard
6.93455	0.248904	standard
6.93688	0.780432	standard
6.94122	0.0786851	standard
7.29755	0.0788528	standard
7.30189	0.778123	standard
7.30423	0.249225	standard
7.31026	0.236485	standard
7.3126	0.74182	standard
7.31694	0.0722642	standard
4.72146	1.0	standard
6.92293	0.0700458	standard
6.9268	0.748233	standard
6.92892	0.242275	standard
6.93425	0.24593	standard
6.93629	0.767154	standard
6.94023	0.0774027	standard
7.29864	0.0794015	standard
7.30249	0.764945	standard
7.30453	0.24356	standard
7.30996	0.242428	standard
7.31201	0.752186	standard
7.31585	0.0711528	standard
4.72146	1.0	standard
6.92343	0.0701299	standard
6.92707	0.753731	standard
6.92902	0.244092	standard
6.93414	0.245707	standard
6.93608	0.762856	standard
6.93973	0.0775908	standard
7.29904	0.0786473	standard
7.30272	0.758135	standard
7.30463	0.243967	standard
7.30976	0.241513	standard
7.31171	0.751237	standard
7.31546	0.0702709	standard
4.72146	1.0	standard
6.92383	0.0700299	standard
6.9273	0.747263	standard
6.92912	0.245338	standard
6.93405	0.246104	standard
6.93586	0.75877	standard
6.93934	0.0772119	standard
7.29943	0.0780791	standard
7.30295	0.756053	standard
7.30473	0.244978	standard
7.30966	0.240722	standard
7.31151	0.750896	standard
7.31496	0.0712661	standard
4.72146	1.0	standard
6.92452	0.0693534	standard
6.92769	0.744943	standard
6.92942	0.24108	standard
6.93384	0.24628	standard
6.93548	0.759868	standard
6.93864	0.0760322	standard
7.30013	0.0777334	standard
7.30335	0.751386	standard
7.30504	0.240017	standard
7.30946	0.241113	standard
7.31112	0.749462	standard
7.31427	0.0718018	standard
4.72146	1.0	standard
6.92561	0.0686143	standard
6.92829	0.744662	standard
6.92972	0.241531	standard
6.93344	0.240461	standard
6.93489	0.749182	standard
6.93766	0.0727465	standard
7.30122	0.0767694	standard
7.30391	0.739508	standard
7.30534	0.236875	standard
7.30906	0.236843	standard
7.31049	0.73941	standard
7.31318	0.0714063	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

L-4-hydroxyphenylglycine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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