L-ascorbate

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.01232
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1
	pKa	4.04@25C
	pKa	11.7@16C
	Note 1	None

Sample description:

Compound	Type	Concentration
Ascorbate	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
13	3.743	-11.796	6.138	0.224
14	0	3.718	7.413	0.297
15	0	0	4.008	1.843
16	0	0	0	4.503

Spectra

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

PPM	Amplitude	Peak Type
3.68682	0.110124	standard
3.70532	0.144459	standard
3.71628	0.735012	standard
3.72707	0.80614	standard
3.7346	0.919672	standard
3.74243	0.873932	standard
3.75637	0.138237	standard
3.77192	0.112281	standard
3.98967	0.30388	standard
3.99387	0.312622	standard
4.00866	0.501681	standard
4.02343	0.250691	standard
4.02764	0.241788	standard
4.50098	1.00001	standard
4.50502	1.00001	standard
3.58945	0.15134	standard
3.6693	0.291649	standard
3.78685	1.0	standard
3.87719	0.339731	standard
3.91151	0.321436	standard
3.98227	0.153251	standard
4.02703	0.148966	standard
4.08364	0.0782081	standard
4.11687	0.0807421	standard
4.1928	0.046436	standard
4.23222	0.0563521	standard
4.48818	0.459624	standard
4.51575	0.413137	standard
3.64829	0.264324	standard
3.68293	0.348764	standard
3.77417	1.0	standard
3.90819	0.258978	standard
3.93355	0.264567	standard
3.99218	0.151336	standard
4.0229	0.174613	standard
4.06396	0.114297	standard
4.125	0.0644074	standard
4.15218	0.0702186	standard
4.4911	0.491223	standard
4.51522	0.453222	standard
3.67378	0.349775	standard
3.69253	0.400995	standard
3.76563	1.0	standard
3.92782	0.227456	standard
3.9477	0.235469	standard
3.99652	0.156461	standard
4.02019	0.21987	standard
4.04263	0.137368	standard
4.09297	0.0782789	standard
4.11365	0.081842	standard
4.49354	0.504449	standard
4.51271	0.474468	standard
3.68153	0.382288	standard
3.69612	0.422794	standard
3.76241	1.0	standard
3.93511	0.216627	standard
3.95309	0.224924	standard
3.99792	0.159695	standard
4.01802	0.235175	standard
4.03628	0.146276	standard
4.08256	0.0836598	standard
4.10106	0.086388	standard
4.49445	0.507412	standard
4.51171	0.480895	standard
3.68742	0.407011	standard
3.69924	0.440922	standard
3.75969	1.00002	standard
3.94124	0.207732	standard
3.95766	0.216101	standard
3.99912	0.163024	standard
4.01628	0.244507	standard
4.03157	0.153441	standard
4.07445	0.0881042	standard
4.09123	0.090144	standard
4.49522	0.508752	standard
4.51093	0.484273	standard
3.64941	0.0266504	standard
3.70859	0.506267	standard
3.71638	0.52719	standard
3.74617	1.0	standard
3.77436	0.0511055	standard
3.80594	0.0269977	standard
3.97221	0.19616	standard
3.98073	0.200659	standard
4.01031	0.290483	standard
4.03963	0.129809	standard
4.04805	0.124996	standard
4.49899	0.576135	standard
4.50715	0.576089	standard
3.67468	0.0712239	standard
3.69951	0.106205	standard
3.71398	0.728225	standard
3.7233	0.764314	standard
3.73872	1.0	standard
3.74359	0.985131	standard
3.76225	0.102674	standard
3.78315	0.0716922	standard
3.98369	0.290255	standard
3.98936	0.298169	standard
4.00907	0.458313	standard
4.02873	0.222271	standard
4.03441	0.214107	standard
4.50033	0.91946	standard
4.50574	0.923213	standard
3.68682	0.110077	standard
3.70532	0.144429	standard
3.71628	0.734993	standard
3.72707	0.806157	standard
3.7346	0.919722	standard
3.74243	0.873955	standard
3.75637	0.138205	standard
3.77192	0.112232	standard
3.98968	0.303892	standard
3.99387	0.312637	standard
4.00867	0.501715	standard
4.02343	0.250688	standard
4.02763	0.241781	standard
4.50098	1.00001	standard
4.50502	1.00001	standard
3.6938	0.137662	standard
3.70856	0.169496	standard
3.71741	0.683659	standard
3.73003	0.961687	standard
3.7317	1.00003	standard
3.74183	0.778068	standard
3.75295	0.163175	standard
3.76539	0.142772	standard
3.9933	0.290969	standard
3.99668	0.299859	standard
4.00854	0.487698	standard
4.02033	0.251077	standard
4.02371	0.242209	standard
4.50137	0.978095	standard
4.50467	0.978421	standard
3.69831	0.132053	standard
3.71066	0.157468	standard
3.71795	0.527314	standard
3.7307	1.00002	standard
3.74149	0.587032	standard
3.75079	0.150279	standard
3.76113	0.137043	standard
3.99565	0.229625	standard
3.99849	0.236764	standard
4.00836	0.395672	standard
4.01822	0.204318	standard
4.02107	0.197114	standard
4.50166	0.789688	standard
4.50437	0.789746	standard
3.70143	0.193454	standard
3.71198	0.224858	standard
3.71829	0.653751	standard
3.72885	0.771905	standard
3.73247	0.733496	standard
3.74135	0.716982	standard
3.74936	0.215285	standard
3.7582	0.201438	standard
3.99741	0.289099	standard
3.9999	0.298575	standard
4.00831	0.49959	standard
4.01672	0.263187	standard
4.0192	0.25364	standard
4.50185	1.00005	standard
4.50416	1.00005	standard
3.70272	0.201103	standard
3.71257	0.23247	standard
3.71839	0.634026	standard
3.72822	0.712	standard
3.7331	0.676601	standard
3.74135	0.692025	standard
3.74877	0.222722	standard
3.75701	0.209886	standard
3.9981	0.284836	standard
4.0004	0.294016	standard
4.00833	0.507004	standard
4.01623	0.263721	standard
4.01841	0.255038	standard
4.50196	1.0	standard
4.50404	1.0	standard
3.70371	0.211246	standard
3.71296	0.242029	standard
3.71849	0.62619	standard
3.72772	0.686367	standard
3.73361	0.654543	standard
3.74135	0.681071	standard
3.74838	0.235697	standard
3.75602	0.221251	standard
3.9988	0.286901	standard
4.00089	0.295899	standard
4.00832	0.509276	standard
4.01561	0.262768	standard
4.01783	0.252962	standard
4.50195	0.998199	standard
4.50402	1.00024	standard
3.70545	0.231905	standard
3.7137	0.26282	standard
3.71859	0.608761	standard
3.72677	0.660355	standard
3.73446	0.63264	standard
3.74135	0.658332	standard
3.74759	0.255769	standard
3.75444	0.239912	standard
3.99977	0.284387	standard
4.0017	0.293958	standard
4.00827	0.507974	standard
4.01482	0.266423	standard
4.01675	0.256837	standard
4.50211	1.00116	standard
4.50389	1.00118	standard
3.70624	0.239111	standard
3.714	0.269539	standard
3.71864	0.609175	standard
3.72637	0.644993	standard
3.73486	0.62069	standard
3.74135	0.645961	standard
3.74724	0.26572	standard
3.75374	0.24722	standard
4.00027	0.286941	standard
4.00199	0.295886	standard
4.00827	0.503329	standard
4.01442	0.266773	standard
4.01626	0.256914	standard
4.50211	1.00133	standard
4.50387	0.988014	standard
3.70684	0.243424	standard
3.71429	0.268044	standard
3.71864	0.59543	standard
3.72598	0.62633	standard
3.7352	0.596644	standard
3.74135	0.629302	standard
3.74695	0.269969	standard
3.75315	0.251609	standard
4.00067	0.283665	standard
4.00229	0.292408	standard
4.00819	0.505428	standard
4.01412	0.264427	standard
4.01587	0.254876	standard
4.50222	1.00092	standard
4.50378	1.00091	standard
3.70793	0.256515	standard
3.71469	0.280965	standard
3.71864	0.583154	standard
3.72538	0.607422	standard
3.7358	0.581642	standard
3.7414	0.623512	standard
3.74655	0.283081	standard
3.75211	0.269792	standard
4.00136	0.285697	standard
4.00279	0.294227	standard
4.00821	0.500695	standard
4.01362	0.267186	standard
4.01518	0.258056	standard
4.50224	1.00017	standard
4.50376	1.00016	standard
3.70956	0.29021	standard
3.71533	0.308824	standard
3.71868	0.577265	standard
3.72434	0.582342	standard
3.73674	0.582521	standard
3.7415	0.601147	standard
3.74586	0.305773	standard
3.75057	0.293205	standard
4.00232	0.269055	standard
4.00371	0.279273	standard
4.00821	0.52237	standard
4.01271	0.279262	standard
4.0141	0.26905	standard
4.50237	1.00013	standard
4.50364	1.00013	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

L-ascorbate

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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