Uridine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00649
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
	pKa	9.7StrongestAcidic(hmdb00296)
	pKa	-3StrongestBasic(hmdb00296)
	Note 1	18,19 assigned using qm

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	18	19	25	24	22	23	20	21
18	5.888	8.083	0	0	0	0	0	0
19	0	7.878	0	0	0	0	0	0
25	0	0	5.908	4.461	0	0	0	0
24	0	0	0	4.344	0	5.442	0	0
22	0	0	0	0	4.126	5.513	4.434	2.88
23	0	0	0	0	0	4.223	0	0
20	0	0	0	0	0	0	3.802	-12.82
21	0	0	0	0	0	0	0	3.905

Spectra

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

PPM	Amplitude	Peak Type
3.78367	0.355241	standard
3.79245	0.375847	standard
3.80926	0.576812	standard
3.81805	0.605557	standard
3.89113	0.606472	standard
3.89677	0.635935	standard
3.91682	0.378022	standard
3.92246	0.389205	standard
4.11309	0.260535	standard
4.11923	0.336108	standard
4.12374	0.461159	standard
4.12954	0.457722	standard
4.13247	0.394345	standard
4.1385	0.29312	standard
4.21217	0.495183	standard
4.22307	0.924093	standard
4.234	0.473513	standard
4.33441	0.53017	standard
4.34387	0.751391	standard
4.35409	0.449228	standard
5.87937	0.925076	standard
5.89555	0.979199	standard
5.90326	1.00002	standard
5.91215	0.957503	standard
7.86984	0.916435	standard
7.886	0.916435	standard
3.57194	0.0249801	standard
3.88185	1.0	standard
4.10294	0.429589	standard
4.2407	0.922311	standard
4.34584	0.447013	standard
5.7819	0.487123	standard
5.8599	0.454052	standard
5.97846	0.727469	standard
7.78198	0.512899	standard
7.98395	0.423638	standard
3.59371	0.027099	standard
3.62957	0.0289501	standard
3.65843	0.0365261	standard
3.87039	1.0	standard
4.03385	0.142715	standard
4.10679	0.341985	standard
4.15138	0.50552	standard
4.22449	0.719751	standard
4.27932	0.460612	standard
4.29431	0.450493	standard
4.34549	0.378914	standard
4.42137	0.124388	standard
5.81815	0.527877	standard
5.87476	0.531827	standard
5.94891	0.904275	standard
7.81282	0.542889	standard
7.94747	0.479488	standard
3.65288	0.0398313	standard
3.7013	0.0499241	standard
3.81231	0.423637	standard
3.86007	0.927314	standard
4.01496	0.076619	standard
4.04505	0.178032	standard
4.10817	0.288308	standard
4.16204	0.498244	standard
4.19463	0.282336	standard
4.22477	0.562777	standard
4.29006	0.516825	standard
4.34726	0.380177	standard
4.40878	0.149246	standard
5.83594	0.52364	standard
5.88248	0.560131	standard
5.93554	1.00001	standard
7.82869	0.531145	standard
7.92962	0.48523	standard
3.67202	0.0470196	standard
3.71509	0.0571061	standard
3.81346	0.412484	standard
3.85704	0.925584	standard
3.88204	0.58216	standard
3.99668	0.0692052	standard
4.02823	0.0888461	standard
4.05397	0.137659	standard
4.11011	0.27996	standard
4.16852	0.44374	standard
4.22443	0.519614	standard
4.29552	0.387102	standard
4.34722	0.386724	standard
4.40172	0.158014	standard
5.84175	0.513736	standard
5.88499	0.557542	standard
5.9313	1.00001	standard
7.83394	0.516414	standard
7.92377	0.479089	standard
3.68694	0.054869	standard
3.72599	0.0657284	standard
3.81422	0.41025	standard
3.85608	0.892337	standard
3.88338	0.556653	standard
3.98524	0.0738026	standard
4.01281	0.0806819	standard
4.06109	0.133848	standard
4.11194	0.279304	standard
4.14669	0.332641	standard
4.17385	0.441666	standard
4.22415	0.504741	standard
4.27608	0.303968	standard
4.3024	0.346177	standard
4.34686	0.402622	standard
4.39592	0.169831	standard
5.84648	0.515984	standard
5.88698	0.565868	standard
5.92793	1.00001	standard
7.83831	0.517172	standard
7.91911	0.483659	standard
3.75029	0.182471	standard
3.77156	0.202789	standard
3.81426	0.564541	standard
3.8357	0.653035	standard
3.87516	0.606915	standard
3.88916	0.672358	standard
3.93914	0.197643	standard
3.95327	0.208366	standard
4.09335	0.203419	standard
4.12001	0.396209	standard
4.13493	0.40273	standard
4.14056	0.375798	standard
4.15577	0.276973	standard
4.19664	0.437914	standard
4.22334	0.748146	standard
4.25032	0.391937	standard
4.32122	0.48944	standard
4.3442	0.632482	standard
4.36971	0.324935	standard
5.86719	0.780157	standard
5.89708	0.926825	standard
5.90749	1.00004	standard
5.91846	0.905483	standard
7.85784	0.766235	standard
7.89829	0.755095	standard
3.76948	0.155563	standard
3.78396	0.168748	standard
3.8122	0.340923	standard
3.8267	0.372776	standard
3.88339	0.361092	standard
3.89272	0.389517	standard
3.92603	0.166363	standard
3.93547	0.173813	standard
4.10438	0.13707	standard
4.11487	0.173688	standard
4.12217	0.253288	standard
4.13194	0.253998	standard
4.13634	0.227153	standard
4.14647	0.166755	standard
4.20513	0.274791	standard
4.22317	0.495737	standard
4.24131	0.25528	standard
4.32834	0.302066	standard
4.34387	0.408339	standard
4.36101	0.229026	standard
5.87402	0.50577	standard
5.90063	1.00013	standard
5.91506	0.536446	standard
7.86448	0.495927	standard
7.89145	0.495927	standard
3.77847	0.285709	standard
3.78944	0.305536	standard
3.8105	0.520012	standard
3.82147	0.554283	standard
3.88807	0.547844	standard
3.89515	0.580713	standard
3.9201	0.304469	standard
3.92721	0.315506	standard
4.10984	0.224236	standard
4.11756	0.287388	standard
4.1231	0.40587	standard
4.13047	0.401001	standard
4.13395	0.351898	standard
4.14155	0.259486	standard
4.20952	0.435311	standard
4.22311	0.801742	standard
4.23675	0.410747	standard
4.33207	0.469535	standard
4.34391	0.657528	standard
4.35666	0.382986	standard
5.87738	0.807835	standard
5.89785	0.988387	standard
5.90196	1.00003	standard
5.91325	0.841875	standard
7.86785	0.797435	standard
7.88798	0.797435	standard
3.78367	0.355285	standard
3.79245	0.375886	standard
3.80926	0.576798	standard
3.81805	0.605536	standard
3.89113	0.606448	standard
3.89677	0.635911	standard
3.91677	0.377328	standard
3.92246	0.38873	standard
4.11309	0.260525	standard
4.11923	0.336056	standard
4.12374	0.461088	standard
4.12954	0.457649	standard
4.13247	0.394277	standard
4.1385	0.293099	standard
4.21217	0.495192	standard
4.22307	0.92416	standard
4.23399	0.473568	standard
4.33441	0.530164	standard
4.34387	0.751329	standard
4.35409	0.449243	standard
5.87937	0.925117	standard
5.89555	0.979209	standard
5.90326	1.00002	standard
5.91215	0.957525	standard
7.86984	0.91648	standard
7.886	0.91648	standard
3.78704	0.385211	standard
3.79436	0.404972	standard
3.80836	0.579189	standard
3.81568	0.602076	standard
3.89331	0.608724	standard
3.89797	0.633685	standard
3.91462	0.412784	standard
3.91939	0.419189	standard
4.11531	0.271272	standard
4.12037	0.351167	standard
4.12411	0.475449	standard
4.12896	0.471684	standard
4.13143	0.401084	standard
4.13648	0.298506	standard
4.21395	0.507276	standard
4.22307	0.953105	standard
4.23216	0.48934	standard
4.33594	0.539265	standard
4.34388	0.769449	standard
4.35236	0.470026	standard
5.88075	0.951079	standard
5.89424	0.976034	standard
5.90397	1.00002	standard
5.91138	0.98218	standard
7.87112	0.944333	standard
7.88461	0.944333	standard
3.78932	0.412054	standard
3.79565	0.416092	standard
3.80767	0.575076	standard
3.81399	0.583167	standard
3.89488	0.614854	standard
3.89887	0.622632	standard
3.91313	0.436096	standard
3.91722	0.431852	standard
4.11679	0.266332	standard
4.12122	0.358342	standard
4.12445	0.468559	standard
4.12848	0.479763	standard
4.13061	0.401019	standard
4.13501	0.308262	standard
4.21523	0.512956	standard
4.22306	0.967403	standard
4.23087	0.497278	standard
4.33708	0.540905	standard
4.34394	0.782576	standard
4.35118	0.481412	standard
5.88174	0.963155	standard
5.89325	0.976737	standard
5.90451	1.00081	standard
5.91089	0.99293	standard
7.87212	0.957806	standard
7.88362	0.957806	standard
3.79031	0.418399	standard
3.79614	0.422538	standard
3.80737	0.576372	standard
3.81325	0.577679	standard
3.89547	0.607227	standard
3.89927	0.610403	standard
3.91263	0.444317	standard
3.91632	0.44039	standard
4.11748	0.269415	standard
4.12145	0.355829	standard
4.12457	0.464788	standard
4.12835	0.479424	standard
4.13034	0.405333	standard
4.13442	0.307841	standard
4.21575	0.512315	standard
4.22304	0.968976	standard
4.23035	0.497339	standard
4.33753	0.540308	standard
4.34392	0.784693	standard
4.35068	0.483604	standard
5.88214	0.96361	standard
5.89285	0.974036	standard
5.90476	1.00005	standard
5.91069	0.99318	standard
7.87251	0.958832	standard
7.88322	0.958832	standard
3.7911	0.425062	standard
3.79664	0.42947	standard
3.80707	0.579602	standard
3.8126	0.576656	standard
3.89607	0.606848	standard
3.89957	0.60989	standard
3.91213	0.450933	standard
3.91563	0.447127	standard
4.11797	0.270876	standard
4.12182	0.362596	standard
4.12458	0.474952	standard
4.12824	0.478535	standard
4.13005	0.406988	standard
4.13392	0.307354	standard
4.21622	0.515237	standard
4.22303	0.975138	standard
4.22988	0.500838	standard
4.33792	0.541311	standard
4.34387	0.76946	standard
4.35029	0.487801	standard
5.88244	0.968035	standard
5.89255	0.976469	standard
5.90491	1.00107	standard
5.9105	0.997317	standard
7.87281	0.96372	standard
7.88292	0.96372	standard
3.79239	0.433048	standard
3.79733	0.437512	standard
3.80667	0.572203	standard
3.81151	0.569083	standard
3.89706	0.598338	standard
3.90017	0.601257	standard
3.91123	0.45738	standard
3.91445	0.45368	standard
4.11886	0.272557	standard
4.12227	0.363162	standard
4.12475	0.475117	standard
4.1279	0.478059	standard
4.12972	0.396051	standard
4.13304	0.306382	standard
4.21701	0.514647	standard
4.22302	0.976103	standard
4.22909	0.501679	standard
4.33862	0.538355	standard
4.34396	0.784034	standard
4.34959	0.490773	standard
5.88303	0.967631	standard
5.89196	0.973141	standard
5.90526	1.00006	standard
5.9102	0.996608	standard
7.87341	0.964084	standard
7.88233	0.964084	standard
3.79299	0.436947	standard
3.79763	0.441421	standard
3.80647	0.568447	standard
3.81112	0.565179	standard
3.89745	0.594342	standard
3.90042	0.595817	standard
3.91094	0.461706	standard
3.91395	0.458148	standard
4.11925	0.273283	standard
4.12252	0.368618	standard
4.12489	0.468306	standard
4.12778	0.483185	standard
4.12953	0.396965	standard
4.13264	0.306486	standard
4.21731	0.514203	standard
4.22302	0.97624	standard
4.22879	0.50187	standard
4.33891	0.537779	standard
4.34394	0.782212	standard
4.3493	0.492008	standard
5.88323	0.967507	standard
5.89176	0.972173	standard
5.90536	1.00007	standard
5.91	0.997212	standard
7.8736	0.964266	standard
7.88213	0.964266	standard
3.79348	0.440831	standard
3.79788	0.444157	standard
3.80627	0.565837	standard
3.81072	0.562444	standard
3.89785	0.59181	standard
3.90067	0.594643	standard
3.91064	0.466805	standard
3.91346	0.463346	standard
4.11965	0.275788	standard
4.12273	0.373886	standard
4.12486	0.474366	standard
4.12773	0.475964	standard
4.12934	0.396218	standard
4.13235	0.304803	standard
4.2176	0.514691	standard
4.22302	0.977679	standard
4.22849	0.502906	standard
4.33911	0.536901	standard
4.34393	0.782138	standard
4.349	0.493964	standard
5.88343	0.96857	standard
5.89156	0.972526	standard
5.90546	1.00007	standard
5.9099	0.99766	standard
7.8738	0.965597	standard
7.88193	0.965597	standard
3.79427	0.446368	standard
3.79833	0.450933	standard
3.80598	0.561136	standard
3.81003	0.557611	standard
3.89844	0.584676	standard
3.90107	0.587477	standard
3.91014	0.474187	standard
3.91267	0.470912	standard
4.12024	0.278071	standard
4.12298	0.371938	standard
4.12498	0.474058	standard
4.1275	0.482175	standard
4.12907	0.392341	standard
4.13175	0.30456	standard
4.2181	0.514818	standard
4.22302	0.978882	standard
4.228	0.503994	standard
4.33961	0.535722	standard
4.344	0.78698	standard
4.34851	0.498163	standard
5.88383	0.969773	standard
5.89116	0.972641	standard
5.90565	1.00007	standard
5.9097	0.99834	standard
7.8742	0.967238	standard
7.88154	0.967238	standard
3.79566	0.456577	standard
3.79902	0.461206	standard
3.80548	0.554986	standard
3.80884	0.551237	standard
3.89942	0.576515	standard
3.90167	0.579231	standard
3.90934	0.484053	standard
3.91148	0.480965	standard
4.12112	0.280661	standard
4.12344	0.374311	standard
4.12506	0.481758	standard
4.12685	0.45888	standard
4.12741	0.4678	standard
4.12858	0.396812	standard
4.13087	0.303336	standard
4.21879	0.513857	standard
4.22304	0.982516	standard
4.22721	0.506286	standard
4.3403	0.53494	standard
4.34395	0.773138	standard
4.34781	0.501719	standard
5.88442	0.971186	standard
5.89067	0.972888	standard
5.90595	1.00007	standard
5.90941	0.999063	standard
7.87479	0.969693	standard
7.88094	0.969693	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Uridine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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