L-Glutathione reduced

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01986
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
	pKa	2.12(Sigma-Aldrich)
	pKa	3.53(Sigma-Aldrich)
	pKa	8.66(Sigma-Aldrich)
	pKa	9.12(Sigma-Aldrich)
	pKa	2.12(COOH)(Sigma-Aldrich)
	pKa	3.59(COOH)(Sigma-Aldrich)
	pKa	8.75(NH2)(Sigma-Aldrich)
	pKa	9.65(SH)(Sigma-Aldrich)
	Note 1	Fitted, but intensity is off
	Note 2	Oscar Li

Sample description:

Compound	Type	Concentration
Glutathione reduced	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	21	22	23	24	25	26	27	28	29	30
21	2.157	-12.4	3.619	5.188	0	0	0	0	7.457	0
22	0	2.157	10.919	9.382	0	0	0	0	7.389	0
23	0	0	2.53	-15.582	0	0	0	0	0	0
24	0	0	0	2.564	0	0	0	0	0	0
25	0	0	0	0	3.762	-12.881	0	0	0	0
26	0	0	0	0	0	3.771	0	0	0	0
27	0	0	0	0	0	0	2.959	-14.02	0	4.929
28	0	0	0	0	0	0	0	2.924	0	7.318
29	0	0	0	0	0	0	0	0	3.773	0
30	0	0	0	0	0	0	0	0	0	4.557

Spectra

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

PPM	Amplitude	Peak Type
2.10847	0.00751147	standard
2.13386	0.125915	standard
2.13594	0.1325	standard
2.14924	0.482054	standard
2.16405	0.527112	standard
2.17853	0.17863	standard
2.20418	0.009661	standard
2.48312	0.00655	standard
2.49446	0.0362906	standard
2.50876	0.057339	standard
2.52552	0.190986	standard
2.54013	0.372287	standard
2.55441	0.402524	standard
2.56968	0.179789	standard
2.58484	0.0490956	standard
2.60068	0.0309646	standard
2.89794	0.0778545	standard
2.91215	0.0768173	standard
2.926	0.304881	standard
2.94037	0.372919	standard
2.94454	0.369363	standard
2.95502	0.32208	standard
2.9728	0.0841532	standard
2.98308	0.0707897	standard
3.74047	0.0345095	standard
3.75884	0.33097	standard
3.76655	1.00011	standard
3.77266	0.573066	standard
3.78789	0.215834	standard
4.54504	0.194914	standard
4.55574	0.244181	standard
4.55887	0.24425	standard
4.56947	0.195128	standard
1.79403	0.0328381	standard
1.93666	0.0819531	standard
2.05558	0.209307	standard
2.19866	0.261702	standard
2.24327	0.293399	standard
2.38924	0.437666	standard
2.4713	0.417715	standard
2.56579	0.230147	standard
2.70733	0.132448	standard
2.86131	0.511446	standard
3.01397	0.624239	standard
3.60532	0.169551	standard
3.76686	1.0	standard
3.95212	0.138454	standard
4.41227	0.180628	standard
4.56435	0.252946	standard
4.71705	0.12749	standard
1.92708	0.0416	standard
1.992	0.0660002	standard
2.04239	0.11436	standard
2.09097	0.202249	standard
2.14138	0.124302	standard
2.19575	0.314824	standard
2.29899	0.26231	standard
2.39711	0.130538	standard
2.46101	0.392634	standard
2.52554	0.216162	standard
2.57113	0.269918	standard
2.65764	0.120648	standard
2.70594	0.0881531	standard
2.88907	0.489348	standard
2.9907	0.587075	standard
3.66194	0.174357	standard
3.76838	1.0	standard
3.89578	0.148561	standard
4.45883	0.162719	standard
4.56042	0.25013	standard
4.66226	0.13022	standard
1.84015	0.00446212	standard
1.99041	0.0502794	standard
2.03111	0.0693861	standard
2.10733	0.219726	standard
2.18967	0.323408	standard
2.27438	0.235505	standard
2.37159	0.0370261	standard
2.47259	0.368828	standard
2.53482	0.216031	standard
2.56512	0.33431	standard
2.63255	0.13084	standard
2.6604	0.108326	standard
2.72062	0.0266071	standard
2.90255	0.486644	standard
2.97878	0.587127	standard
3.68634	0.193215	standard
3.7689	1.0	standard
3.86562	0.158018	standard
4.48279	0.159488	standard
4.55904	0.253497	standard
4.63546	0.136404	standard
1.87655	0.00456012	standard
2.01081	0.054006	standard
2.04459	0.0715522	standard
2.11264	0.230349	standard
2.18643	0.346169	standard
2.26514	0.211018	standard
2.39886	0.0400181	standard
2.47848	0.34475	standard
2.53701	0.218149	standard
2.56256	0.359299	standard
2.62364	0.136851	standard
2.64587	0.117873	standard
2.74607	0.017269	standard
2.90698	0.481353	standard
2.97467	0.587445	standard
3.69483	0.193687	standard
3.76874	1.0	standard
3.85542	0.161156	standard
4.4909	0.158664	standard
4.55865	0.254188	standard
4.62656	0.139157	standard
1.90551	0.00460813	standard
2.02695	0.0568171	standard
2.05537	0.0728116	standard
2.11671	0.238927	standard
2.18426	0.355398	standard
2.25335	0.204736	standard
2.37188	0.0242321	standard
2.48529	0.364033	standard
2.53863	0.219306	standard
2.56036	0.374644	standard
2.61646	0.141871	standard
2.63451	0.127348	standard
2.68194	0.0231321	standard
2.76595	0.0155041	standard
2.91058	0.46806	standard
2.97145	0.580052	standard
3.05141	0.0223011	standard
3.70359	0.194982	standard
3.76875	1.0	standard
3.84725	0.162235	standard
4.49734	0.156253	standard
4.55841	0.250795	standard
4.61954	0.139972	standard
2.03381	0.005664	standard
2.09578	0.0829963	standard
2.10526	0.0936882	standard
2.13643	0.346361	standard
2.1729	0.430609	standard
2.20923	0.185207	standard
2.27178	0.0105521	standard
2.43378	0.0131335	standard
2.46806	0.024569	standard
2.47911	0.0266833	standard
2.513	0.324353	standard
2.55175	0.396676	standard
2.5801	0.171508	standard
2.59008	0.165434	standard
2.66792	0.00890804	standard
2.85031	0.026042	standard
2.88474	0.0269911	standard
2.9209	0.349972	standard
2.93139	0.366262	standard
2.95642	0.491623	standard
3.00149	0.0338264	standard
3.02927	0.0179443	standard
3.73701	0.217697	standard
3.76743	1.00002	standard
3.81021	0.183645	standard
4.52703	0.162867	standard
4.55753	0.246573	standard
4.58808	0.161181	standard
2.07557	0.006417	standard
2.11727	0.101028	standard
2.12219	0.110074	standard
2.14368	0.407822	standard
2.16825	0.472509	standard
2.19243	0.177037	standard
2.23475	0.00955702	standard
2.44872	0.00515104	standard
2.46767	0.0203816	standard
2.49103	0.0340415	standard
2.49805	0.028025	standard
2.51961	0.211898	standard
2.52796	0.22399	standard
2.54034	0.229461	standard
2.54579	0.255892	standard
2.55281	0.310592	standard
2.56611	0.181307	standard
2.5779	0.16933	standard
2.60186	0.027267	standard
2.62963	0.0152031	standard
2.87743	0.0430425	standard
2.90051	0.0417473	standard
2.92419	0.318068	standard
2.93861	0.367112	standard
2.94697	0.393096	standard
2.9561	0.356624	standard
2.98501	0.049872	standard
3.00296	0.0339391	standard
3.74891	0.245007	standard
3.7668	1.0	standard
3.79779	0.196343	standard
4.53703	0.174334	standard
4.55599	0.238902	standard
4.55882	0.238913	standard
4.57769	0.174439	standard
2.09622	0.00702516	standard
2.12772	0.113914	standard
2.13077	0.120797	standard
2.1472	0.446756	standard
2.16566	0.499206	standard
2.18376	0.173994	standard
2.21576	0.00939504	standard
2.47038	0.00590063	standard
2.4845	0.0285523	standard
2.50226	0.045148	standard
2.5233	0.195469	standard
2.53631	0.261356	standard
2.53866	0.268182	standard
2.5423	0.238362	standard
2.55444	0.308883	standard
2.57256	0.178094	standard
2.59105	0.0372463	standard
2.61127	0.022908	standard
2.89041	0.0604299	standard
2.90792	0.0587612	standard
2.92552	0.306774	standard
2.94257	0.594593	standard
2.95529	0.32831	standard
2.97724	0.0668052	standard
2.99031	0.0520716	standard
3.7355	0.0294181	standard
3.75502	0.280499	standard
3.76657	1.00004	standard
3.79161	0.204809	standard
4.54207	0.184292	standard
4.55562	0.237009	standard
4.55899	0.237002	standard
4.57254	0.184289	standard
2.10847	0.00750938	standard
2.13386	0.125902	standard
2.13594	0.132489	standard
2.14924	0.482066	standard
2.16405	0.527159	standard
2.17846	0.176374	standard
2.20418	0.0096539	standard
2.48317	0.00656812	standard
2.49446	0.0363025	standard
2.50876	0.0573449	standard
2.52552	0.191242	standard
2.54013	0.372244	standard
2.55441	0.402499	standard
2.56968	0.179794	standard
2.58477	0.0489159	standard
2.60063	0.0310001	standard
2.89794	0.0778785	standard
2.91215	0.0768383	standard
2.926	0.304875	standard
2.94037	0.37288	standard
2.94454	0.369323	standard
2.95502	0.322068	standard
2.9728	0.0841741	standard
2.98308	0.0708148	standard
3.74047	0.0345077	standard
3.75884	0.3309	standard
3.76655	1.00011	standard
3.77266	0.572989	standard
3.78789	0.215833	standard
4.54504	0.194922	standard
4.55574	0.244168	standard
4.55887	0.244236	standard
4.56947	0.195136	standard
2.11667	0.00814402	standard
2.13794	0.138785	standard
2.13944	0.145371	standard
2.15058	0.524778	standard
2.1629	0.562664	standard
2.17495	0.187116	standard
2.19646	0.0100792	standard
2.49157	0.00744528	standard
2.5009	0.0455376	standard
2.51294	0.0707974	standard
2.52678	0.19678	standard
2.53991	0.255716	standard
2.54309	0.238215	standard
2.55094	0.214823	standard
2.55549	0.290786	standard
2.56808	0.188795	standard
2.58083	0.0627011	standard
2.59379	0.0403434	standard
2.90279	0.0965065	standard
2.91471	0.0963052	standard
2.92619	0.312602	standard
2.9381	0.332867	standard
2.94662	0.330859	standard
2.95513	0.32779	standard
2.96993	0.103158	standard
2.97843	0.090799	standard
3.74437	0.0421902	standard
3.76646	1.00006	standard
3.77286	0.555295	standard
3.78543	0.233179	standard
4.54712	0.209969	standard
4.55584	0.2569	standard
4.55877	0.256896	standard
4.56749	0.209968	standard
2.12251	0.00900597	standard
2.14195	0.162095	standard
2.15152	0.579732	standard
2.16211	0.616629	standard
2.17242	0.198373	standard
2.19082	0.011106	standard
2.49749	0.00881633	standard
2.50546	0.0567869	standard
2.51581	0.0866757	standard
2.52755	0.209444	standard
2.53764	0.244853	standard
2.53849	0.246104	standard
2.54619	0.250285	standard
2.54793	0.24392	standard
2.55641	0.297973	standard
2.56699	0.203445	standard
2.57798	0.0777883	standard
2.58904	0.0518728	standard
2.90616	0.117981	standard
2.91649	0.118915	standard
2.92619	0.330991	standard
2.9365	0.341918	standard
2.94802	0.341737	standard
2.95523	0.345543	standard
2.96805	0.125207	standard
2.97526	0.113525	standard
3.74723	0.0527542	standard
3.76641	1.00001	standard
3.77293	0.573085	standard
3.78367	0.261393	standard
4.5485	0.231044	standard
4.55599	0.280377	standard
4.55862	0.280517	standard
4.56601	0.231408	standard
2.12478	0.00959441	standard
2.14294	0.17394	standard
2.15192	0.623591	standard
2.16177	0.655724	standard
2.17138	0.210078	standard
2.18865	0.0116702	standard
2.49975	0.0096074	standard
2.50724	0.0632013	standard
2.51692	0.0954423	standard
2.52795	0.218376	standard
2.53728	0.251438	standard
2.53812	0.253232	standard
2.54704	0.362765	standard
2.55663	0.305834	standard
2.56659	0.217079	standard
2.57696	0.0877431	standard
2.58725	0.058106	standard
2.90755	0.130772	standard
2.91708	0.132065	standard
2.92619	0.345395	standard
2.93581	0.35415	standard
2.94862	0.354687	standard
2.95533	0.359824	standard
2.96735	0.138292	standard
2.97407	0.126756	standard
3.74828	0.0594834	standard
3.76594	1.00008	standard
3.77295	0.592484	standard
3.78299	0.280751	standard
4.5491	0.245589	standard
4.55597	0.29475	standard
4.55855	0.294748	standard
4.56542	0.245588	standard
2.12685	0.00978414	standard
2.14371	0.178267	standard
2.15224	0.631711	standard
2.16147	0.664059	standard
2.17055	0.212418	standard
2.18667	0.0117516	standard
2.50182	0.0100156	standard
2.50883	0.0667365	standard
2.51785	0.100969	standard
2.52814	0.220768	standard
2.53687	0.24669	standard
2.53773	0.247304	standard
2.54718	0.287984	standard
2.55695	0.296207	standard
2.56629	0.217442	standard
2.57591	0.0915704	standard
2.58557	0.0617444	standard
2.90864	0.137285	standard
2.91767	0.139079	standard
2.92619	0.344037	standard
2.93521	0.350855	standard
2.94921	0.352371	standard
2.95543	0.358085	standard
2.96666	0.145003	standard
2.97298	0.134003	standard
3.74924	0.0638768	standard
3.76563	1.00006	standard
3.77298	0.584582	standard
3.7824	0.288917	standard
4.54959	0.248384	standard
4.55606	0.298768	standard
4.55846	0.298766	standard
4.56492	0.248384	standard
2.13021	0.00973009	standard
2.14523	0.176767	standard
2.15279	0.622704	standard
2.161	0.657762	standard
2.169	0.206864	standard
2.1834	0.011465	standard
2.50511	0.0103201	standard
2.5114	0.0707495	standard
2.51942	0.108475	standard
2.52852	0.215906	standard
2.53642	0.237954	standard
2.53699	0.238019	standard
2.54473	0.187839	standard
2.54938	0.197759	standard
2.55752	0.277269	standard
2.56579	0.212043	standard
2.57444	0.0986981	standard
2.58299	0.065975	standard
2.91052	0.144442	standard
2.91856	0.147006	standard
2.92609	0.330584	standard
2.93412	0.334649	standard
2.9501	0.337092	standard
2.95563	0.342879	standard
2.96567	0.152178	standard
2.9712	0.142633	standard
3.7509	0.070832	standard
3.76514	1.00025	standard
3.76752	0.849193	standard
3.77299	0.558186	standard
3.78132	0.297612	standard
4.55048	0.24572	standard
4.55613	0.29202	standard
4.55839	0.292018	standard
4.56403	0.24572	standard
2.13159	0.00973736	standard
2.14583	0.177455	standard
2.15304	0.624174	standard
2.1608	0.652948	standard
2.16838	0.208561	standard
2.18202	0.0114078	standard
2.5065	0.0105735	standard
2.51239	0.0727893	standard
2.52007	0.109856	standard
2.52873	0.212751	standard
2.53615	0.235704	standard
2.5366	0.235395	standard
2.54403	0.18185	standard
2.55009	0.197328	standard
2.55776	0.275835	standard
2.5656	0.212542	standard
2.57384	0.101972	standard
2.5819	0.068205	standard
2.91132	0.148224	standard
2.91896	0.151088	standard
2.92609	0.326301	standard
2.93372	0.329447	standard
2.9505	0.332343	standard
2.95573	0.338016	standard
2.96527	0.155978	standard
2.97051	0.146982	standard
3.75158	0.0746909	standard
3.76528	1.00014	standard
3.76755	0.831179	standard
3.773	0.548703	standard
3.78092	0.30497	standard
4.55078	0.245172	standard
4.55623	0.294093	standard
4.55828	0.294313	standard
4.56364	0.245709	standard
2.13288	0.0102959	standard
2.14647	0.184344	standard
2.15324	0.658869	standard
2.16063	0.683522	standard
2.16776	0.216043	standard
2.18073	0.0119829	standard
2.50778	0.0113484	standard
2.51338	0.0787726	standard
2.52066	0.120555	standard
2.52882	0.223955	standard
2.53591	0.242904	standard
2.53645	0.242626	standard
2.54343	0.183749	standard
2.55065	0.195088	standard
2.55801	0.290397	standard
2.5655	0.225079	standard
2.57319	0.108491	standard
2.58091	0.0740845	standard
2.91201	0.159879	standard
2.91925	0.163028	standard
2.92609	0.339667	standard
2.93332	0.342229	standard
2.9509	0.34583	standard
2.95583	0.351674	standard
2.96488	0.168204	standard
2.96981	0.159209	standard
3.75216	0.0827946	standard
3.76539	1.00003	standard
3.76773	0.84043	standard
3.77301	0.571045	standard
3.78051	0.32788	standard
4.55118	0.258808	standard
4.55621	0.305665	standard
4.5583	0.305664	standard
4.56334	0.258808	standard
2.13515	0.0124734	standard
2.14735	0.224482	standard
2.15358	0.789131	standard
2.16028	0.826411	standard
2.16683	0.258026	standard
2.17866	0.0142124	standard
2.5099	0.0140731	standard
2.51497	0.0988696	standard
2.52162	0.149379	standard
2.52902	0.265731	standard
2.53557	0.286116	standard
2.53595	0.286027	standard
2.54233	0.211021	standard
2.54776	0.0454941	standard
2.55176	0.219656	standard
2.55841	0.329168	standard
2.5652	0.264282	standard
2.57233	0.13959	standard
2.57922	0.093631	standard
2.9132	0.199669	standard
2.91985	0.204294	standard
2.92599	0.399032	standard
2.93253	0.400473	standard
2.95149	0.404904	standard
2.95603	0.41152	standard
2.96428	0.20988	standard
2.96872	0.200167	standard
3.75324	0.109408	standard
3.76528	1.00005	standard
3.76786	0.970807	standard
3.77302	0.670142	standard
3.77977	0.40691	standard
4.55167	0.309725	standard
4.5563	0.365528	standard
4.55821	0.365527	standard
4.56285	0.309725	standard
2.13851	0.0134923	standard
2.14887	0.237297	standard
2.15411	0.839923	standard
2.15979	0.859292	standard
2.16527	0.262745	standard
2.17529	0.0143957	standard
2.51315	0.015543	standard
2.51745	0.111593	standard
2.52306	0.16406	standard
2.52931	0.278661	standard
2.53493	0.295602	standard
2.54064	0.210734	standard
2.54503	0.0314181	standard
2.55345	0.214336	standard
2.55911	0.336336	standard
2.5649	0.278601	standard
2.57093	0.159124	standard
2.57665	0.108379	standard
2.91498	0.222567	standard
2.92064	0.228475	standard
2.92579	0.403627	standard
2.93134	0.402891	standard
2.95248	0.408514	standard
2.95633	0.414664	standard
2.96329	0.233003	standard
2.96714	0.224261	standard
3.75481	0.135429	standard
3.76478	0.866164	standard
3.76802	1.00029	standard
3.77303	0.681518	standard
3.77862	0.432402	standard
4.55256	0.324237	standard
4.5565	0.387358	standard
4.55802	0.387357	standard
4.56196	0.324236	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

L-Glutathione reduced

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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