3-Deazauridine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.11739
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-2,6,8-10,12,15-16H,3-4H2/t6-,8-,9-,10-/m1/s1
	Note 1	All fit except H 20, 21 which are missing - deuterium exchange
	Note 2	18?19

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	20	21	19	18	27	26	25	24	22	23
20	3.239	-18.6	0	0	0	0	0	0	0	0
21	0	3.275	0	0	0	0	0	0	0	0
19	0	0	6.024	8.391	0	0	0	0	0	0
18	0	0	0	7.533	0	0	0	0	0	0
27	0	0	0	0	6.093	5.108	0	0	0	0
26	0	0	0	0	0	4.324	5.405	0	0	0
25	0	0	0	0	0	0	4.229	5.753	0	0
24	0	0	0	0	0	0	0	4.115	4.615	2.996
22	0	0	0	0	0	0	0	0	3.801	-12.642
23	0	0	0	0	0	0	0	0	0	3.891

Spectra

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

PPM	Amplitude	Peak Type
3.21254	0.163989	standard
3.24973	0.999999	standard
3.26431	1.0	standard
3.30151	0.163993	standard
3.78162	0.16948	standard
3.79079	0.1793	standard
3.80692	0.291357	standard
3.81608	0.309683	standard
3.8772	0.29934	standard
3.88313	0.316064	standard
3.90249	0.175222	standard
3.90842	0.181682	standard
4.10136	0.1213	standard
4.10742	0.134815	standard
4.11067	0.160648	standard
4.11273	0.182384	standard
4.11666	0.154838	standard
4.1188	0.178169	standard
4.12191	0.159504	standard
4.12796	0.132313	standard
4.21838	0.236494	standard
4.22941	0.436192	standard
4.24061	0.242781	standard
4.31406	0.265889	standard
4.32447	0.44222	standard
4.33498	0.213764	standard
6.01564	0.581312	standard
6.03241	0.581473	standard
6.08746	0.471025	standard
6.09767	0.470947	standard
7.52506	0.581038	standard
7.54192	0.581038	standard
3.25697	1.0	standard
3.45202	0.00728413	standard
3.51769	0.00594712	standard
3.56887	0.00726212	standard
3.83607	0.232597	standard
3.87774	0.36327	standard
3.94052	0.0805322	standard
3.97265	0.0736284	standard
4.01367	0.065407	standard
4.0892	0.126221	standard
4.12748	0.0994741	standard
4.1556	0.136779	standard
4.23264	0.364033	standard
4.33879	0.155089	standard
4.4305	0.0356811	standard
4.4908	0.0199611	standard
5.91204	0.224235	standard
6.03593	0.143689	standard
6.12195	0.355342	standard
6.22845	0.0216281	standard
7.43579	0.286341	standard
7.64557	0.217469	standard
3.25702	1.00003	standard
3.58583	0.00746512	standard
3.61251	0.00601512	standard
3.63393	0.00644512	standard
3.65694	0.00965413	standard
3.79727	0.130879	standard
3.83312	0.178276	standard
3.86871	0.346662	standard
3.94607	0.0298222	standard
3.99801	0.039647	standard
4.01054	0.0366501	standard
4.03608	0.044101	standard
4.09597	0.0947981	standard
4.14545	0.149746	standard
4.22818	0.239846	standard
4.25371	0.16517	standard
4.28802	0.122346	standard
4.33098	0.136292	standard
4.3933	0.0273961	standard
4.41026	0.0327903	standard
4.42898	0.029555	standard
5.95099	0.236262	standard
5.9902	0.0257331	standard
6.05396	0.168976	standard
6.09067	0.330816	standard
6.13349	0.148323	standard
6.19155	0.0155321	standard
7.46674	0.279022	standard
7.60659	0.232187	standard
3.25697	1.0	standard
3.64752	0.0119102	standard
3.69979	0.0147674	standard
3.80493	0.155299	standard
3.85768	0.303756	standard
3.87249	0.239525	standard
3.93873	0.0151442	standard
3.99662	0.020851	standard
4.03056	0.0537432	standard
4.09906	0.087175	standard
4.13858	0.100761	standard
4.16395	0.124142	standard
4.18751	0.0837532	standard
4.22775	0.217008	standard
4.27057	0.140981	standard
4.28542	0.157796	standard
4.33011	0.134478	standard
4.39244	0.043395	standard
5.96982	0.248763	standard
6.00473	0.01912	standard
6.07438	0.38716	standard
6.1232	0.167329	standard
6.17831	0.010508	standard
7.48281	0.283018	standard
7.58775	0.246562	standard
3.25702	1.00005	standard
3.66726	0.0150154	standard
3.71353	0.018291	standard
3.80694	0.163494	standard
3.85262	0.30967	standard
3.87326	0.232698	standard
3.93873	0.0118231	standard
3.98219	0.0226292	standard
4.01469	0.0254323	standard
4.03916	0.044317	standard
4.09985	0.0899291	standard
4.13586	0.101059	standard
4.14905	0.084066	standard
4.17171	0.130278	standard
4.22785	0.212908	standard
4.27789	0.183289	standard
4.28605	0.177549	standard
4.32973	0.145739	standard
4.38606	0.0505524	standard
5.97607	0.257365	standard
6.06884	0.459339	standard
6.11973	0.179721	standard
6.17528	0.00835225	standard
7.48826	0.288756	standard
7.5815	0.25544	standard
3.25702	1.00005	standard
3.68261	0.0192691	standard
3.72439	0.0226119	standard
3.80827	0.172785	standard
3.84921	0.367045	standard
3.87347	0.23698	standard
3.93952	0.00975912	standard
3.97093	0.0242871	standard
4.00031	0.0258135	standard
4.04734	0.0471536	standard
4.10076	0.0948801	standard
4.13441	0.10169	standard
4.17653	0.14944	standard
4.22794	0.214926	standard
4.27914	0.21988	standard
4.32941	0.161412	standard
4.38047	0.058759	standard
5.98093	0.269781	standard
6.06563	0.462392	standard
6.11697	0.195772	standard
6.1738	0.00673225	standard
7.49263	0.299326	standard
7.57654	0.268053	standard
3.16067	0.032262	standard
3.25381	1.00001	standard
3.26024	1.00001	standard
3.35338	0.032302	standard
3.74761	0.0781091	standard
3.76987	0.086087	standard
3.81072	0.274027	standard
3.83307	0.32354	standard
3.86179	0.286955	standard
3.87669	0.324363	standard
3.92484	0.0819452	standard
3.93992	0.0864931	standard
4.08098	0.0910048	standard
4.09633	0.0930281	standard
4.10886	0.156664	standard
4.12415	0.151472	standard
4.13113	0.140424	standard
4.14635	0.112323	standard
4.20207	0.187755	standard
4.2289	0.347061	standard
4.25668	0.201255	standard
4.30034	0.23923	standard
4.32579	0.335193	standard
4.3519	0.141126	standard
6.00285	0.451517	standard
6.04481	0.475821	standard
6.08014	0.375312	standard
6.10513	0.373943	standard
7.51276	0.471951	standard
7.55472	0.450563	standard
3.19012	0.071708	standard
3.25222	1.00002	standard
3.26183	1.00002	standard
3.32382	0.071725	standard
3.76717	0.119979	standard
3.78231	0.129651	standard
3.8093	0.288207	standard
3.82446	0.32016	standard
3.86962	0.297036	standard
3.8796	0.324911	standard
3.91172	0.124463	standard
3.92175	0.130827	standard
4.0923	0.106488	standard
4.10243	0.114402	standard
4.10775	0.138646	standard
4.11114	0.170802	standard
4.11781	0.131068	standard
4.12126	0.165971	standard
4.12626	0.150954	standard
4.13638	0.123181	standard
4.21103	0.212872	standard
4.22922	0.394622	standard
4.24789	0.222901	standard
4.30766	0.255263	standard
4.32493	0.392353	standard
4.34241	0.177883	standard
6.00999	0.523406	standard
6.03796	0.524163	standard
6.08416	0.425073	standard
6.10104	0.424381	standard
7.51961	0.522855	standard
7.54758	0.522855	standard
3.20441	0.116865	standard
3.25083	1.0	standard
3.26312	1.0	standard
3.30964	0.116866	standard
3.77637	0.148046	standard
3.78779	0.157801	standard
3.80796	0.289612	standard
3.81941	0.312418	standard
3.87418	0.29704	standard
3.88169	0.318076	standard
3.90576	0.153061	standard
3.91328	0.159662	standard
4.09795	0.114699	standard
4.10556	0.125948	standard
4.10959	0.150428	standard
4.11217	0.176473	standard
4.1171	0.145285	standard
4.11968	0.172788	standard
4.1236	0.154371	standard
4.13118	0.127704	standard
4.21562	0.225698	standard
4.22933	0.41667	standard
4.24335	0.233298	standard
4.31159	0.260911	standard
4.3246	0.418108	standard
4.33775	0.198388	standard
6.01356	0.555017	standard
6.03449	0.555328	standard
6.08622	0.449898	standard
6.09891	0.449733	standard
7.52298	0.554644	standard
7.54401	0.554644	standard
3.21254	0.164064	standard
3.24973	0.999999	standard
3.26431	1.0	standard
3.30151	0.164068	standard
3.78167	0.169808	standard
3.79079	0.179359	standard
3.80692	0.291358	standard
3.81608	0.309678	standard
3.8772	0.299336	standard
3.88313	0.316055	standard
3.90249	0.175247	standard
3.90842	0.181707	standard
4.10136	0.121303	standard
4.10742	0.13481	standard
4.11067	0.16063	standard
4.11273	0.182365	standard
4.11666	0.15482	standard
4.1188	0.17815	standard
4.12191	0.159491	standard
4.12796	0.132312	standard
4.21838	0.236506	standard
4.22941	0.4362	standard
4.24061	0.242791	standard
4.31406	0.265894	standard
4.32447	0.442233	standard
4.33498	0.21378	standard
6.01564	0.581349	standard
6.03241	0.58151	standard
6.08746	0.471052	standard
6.09767	0.470972	standard
7.52506	0.581076	standard
7.54192	0.581076	standard
3.2178	0.210755	standard
3.24874	1.0	standard
3.26531	1.0	standard
3.29625	0.210757	standard
3.78505	0.187365	standard
3.79268	0.196551	standard
3.80612	0.294718	standard
3.8138	0.31	standard
3.87928	0.30271	standard
3.88422	0.316783	standard
3.9003	0.195066	standard
3.90535	0.19915	standard
4.10364	0.127057	standard
4.1087	0.142472	standard
4.11137	0.168299	standard
4.11314	0.187205	standard
4.11639	0.164343	standard
4.11816	0.186419	standard
4.12078	0.16375	standard
4.12583	0.136792	standard
4.22023	0.245929	standard
4.22942	0.451991	standard
4.23879	0.251465	standard
4.31569	0.272492	standard
4.32439	0.460651	standard
4.33314	0.227034	standard
6.01703	0.605797	standard
6.03102	0.605892	standard
6.08835	0.490386	standard
6.09678	0.49034	standard
7.52645	0.605611	standard
7.54043	0.605611	standard
3.22137	0.25537	standard
3.24795	1.0	standard
3.2661	1.0	standard
3.29268	0.255371	standard
3.78743	0.202274	standard
3.79397	0.207424	standard
3.80548	0.300306	standard
3.81202	0.312124	standard
3.88081	0.311311	standard
3.88511	0.319582	standard
3.89892	0.212685	standard
3.90317	0.210532	standard
4.10523	0.130004	standard
4.10958	0.148613	standard
4.1119	0.175431	standard
4.11339	0.19107	standard
4.11623	0.176305	standard
4.11766	0.192171	standard
4.11995	0.168482	standard
4.12425	0.143666	standard
4.22156	0.256132	standard
4.22949	0.472914	standard
4.23743	0.261086	standard
4.31688	0.279438	standard
4.32434	0.470871	standard
4.33185	0.238882	standard
6.01812	0.628676	standard
6.03003	0.628737	standard
6.08894	0.509109	standard
6.09618	0.509079	standard
7.52744	0.628493	standard
7.53944	0.628493	standard
3.22275	0.276645	standard
3.24755	1.0	standard
3.2665	1.0	standard
3.29129	0.276647	standard
3.78837	0.21334	standard
3.79446	0.214733	standard
3.80518	0.30314	standard
3.81132	0.3088	standard
3.88146	0.315513	standard
3.88541	0.316874	standard
3.89832	0.220019	standard
3.90227	0.21842	standard
4.10592	0.130557	standard
4.10992	0.151928	standard
4.11209	0.175696	standard
4.11349	0.191013	standard
4.11612	0.181877	standard
4.11746	0.194616	standard
4.11965	0.167487	standard
4.12365	0.148266	standard
4.22206	0.261054	standard
4.22947	0.48583	standard
4.23693	0.265708	standard
4.31738	0.283367	standard
4.3243	0.489034	standard
4.33136	0.244579	standard
6.01852	0.639495	standard
6.02963	0.639546	standard
6.08914	0.518506	standard
6.09598	0.518481	standard
7.52784	0.639325	standard
7.53905	0.639324	standard
3.22395	0.29715	standard
3.24725	1.0	standard
3.26679	1.0	standard
3.2901	0.297152	standard
3.78921	0.220165	standard
3.79496	0.220906	standard
3.80498	0.308159	standard
3.81073	0.310597	standard
3.88205	0.317691	standard
3.88571	0.318975	standard
3.89782	0.226041	standard
3.90158	0.224513	standard
4.10642	0.132859	standard
4.11022	0.154816	standard
4.11223	0.177834	standard
4.1136	0.192521	standard
4.116	0.182921	standard
4.11735	0.19526	standard
4.11936	0.172847	standard
4.12316	0.149831	standard
4.22256	0.265135	standard
4.22946	0.493357	standard
4.23644	0.269533	standard
4.31777	0.28632	standard
4.3243	0.493088	standard
4.33086	0.249562	standard
6.01882	0.649841	standard
6.02933	0.649884	standard
6.08934	0.526326	standard
6.09576	0.524725	standard
7.52824	0.649724	standard
7.53875	0.649724	standard
3.22593	0.335825	standard
3.24656	1.0	standard
3.26739	0.999998	standard
3.28812	0.335818	standard
3.7905	0.23145	standard
3.79565	0.232343	standard
3.80458	0.315167	standard
3.80964	0.314684	standard
3.88294	0.321001	standard
3.88631	0.322205	standard
3.89703	0.238088	standard
3.90029	0.236694	standard
4.10741	0.137847	standard
4.11076	0.160122	standard
4.11258	0.189539	standard
4.11369	0.200844	standard
4.11589	0.189008	standard
4.11708	0.201081	standard
4.11887	0.177169	standard
4.12217	0.153599	standard
4.22335	0.273037	standard
4.22946	0.500007	standard
4.23574	0.276802	standard
4.31847	0.292389	standard
4.3243	0.499784	standard
4.33017	0.258731	standard
6.01941	0.669394	standard
6.02874	0.669424	standard
6.08974	0.541754	standard
6.09539	0.54174	standard
7.52883	0.669297	standard
7.53815	0.669297	standard
3.22672	0.353975	standard
3.24636	1.0	standard
3.26769	1.0	standard
3.28733	0.353975	standard
3.79109	0.236789	standard
3.79595	0.237741	standard
3.80438	0.317196	standard
3.80924	0.316623	standard
3.88334	0.323362	standard
3.8865	0.324525	standard
3.89663	0.243092	standard
3.89979	0.241724	standard
4.1078	0.139976	standard
4.11101	0.163319	standard
4.11272	0.192186	standard
4.1138	0.202617	standard
4.1159	0.193261	standard
4.11698	0.204873	standard
4.11867	0.179195	standard
4.12187	0.154872	standard
4.22365	0.276762	standard
4.22946	0.502713	standard
4.23535	0.280573	standard
4.31877	0.295546	standard
4.32426	0.521057	standard
4.32987	0.262958	standard
6.01971	0.678553	standard
6.02854	0.678579	standard
6.08984	0.549144	standard
6.09519	0.549131	standard
7.52903	0.678464	standard
7.53786	0.678464	standard
3.22742	0.371368	standard
3.24606	0.999997	standard
3.26798	1.0	standard
3.28653	0.371377	standard
3.79159	0.241896	standard
3.79615	0.242878	standard
3.80419	0.319226	standard
3.80885	0.318586	standard
3.88374	0.325863	standard
3.8867	0.326983	standard
3.89633	0.247856	standard
3.8994	0.246517	standard
4.1081	0.141877	standard
4.1112	0.166284	standard
4.11282	0.197425	standard
4.11379	0.206764	standard
4.11578	0.193097	standard
4.11689	0.204821	standard
4.11847	0.181333	standard
4.12147	0.156695	standard
4.22394	0.280395	standard
4.22946	0.504823	standard
4.23505	0.284057	standard
4.31906	0.298592	standard
4.32426	0.525236	standard
4.32957	0.267191	standard
6.01991	0.687349	standard
6.02824	0.687372	standard
6.09003	0.556314	standard
6.09509	0.556303	standard
7.52923	0.68721	standard
7.53766	0.68721	standard
3.22871	0.40396	standard
3.24557	1.0	standard
3.26848	1.0	standard
3.28534	0.403961	standard
3.79248	0.251086	standard
3.79665	0.252149	standard
3.80399	0.323542	standard
3.80815	0.322811	standard
3.88433	0.329399	standard
3.8871	0.330482	standard
3.89584	0.257411	standard
3.89861	0.256143	standard
4.10879	0.146532	standard
4.1115	0.170075	standard
4.11302	0.202024	standard
4.1139	0.21169	standard
4.11567	0.198071	standard
4.11669	0.207873	standard
4.11818	0.183666	standard
4.12088	0.159814	standard
4.22444	0.286982	standard
4.22953	0.53191	standard
4.23455	0.290682	standard
4.31946	0.303966	standard
4.32426	0.531943	standard
4.32908	0.274984	standard
6.02031	0.703712	standard
6.02794	0.703729	standard
6.09023	0.569337	standard
6.09489	0.569329	standard
7.52962	0.703642	standard
7.53726	0.703642	standard
3.23049	0.461122	standard
3.24477	1.0	standard
3.26927	1.0	standard
3.28356	0.461123	standard
3.79377	0.266809	standard
3.79734	0.268045	standard
3.80349	0.331035	standard
3.80706	0.330098	standard
3.88532	0.336783	standard
3.8877	0.337814	standard
3.89504	0.273373	standard
3.89742	0.272175	standard
4.10969	0.153283	standard
4.11198	0.176664	standard
4.11329	0.206848	standard
4.11411	0.216908	standard
4.11557	0.209749	standard
4.11639	0.218086	standard
4.11763	0.189045	standard
4.11999	0.164792	standard
4.22523	0.298892	standard
4.22953	0.540362	standard
4.23376	0.302235	standard
4.32025	0.314245	standard
4.32426	0.540636	standard
4.32828	0.288695	standard
6.0209	0.732464	standard
6.02735	0.732475	standard
6.09063	0.592884	standard
6.0945	0.592879	standard
7.53022	0.732411	standard
7.53667	0.732411	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-Deazauridine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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