3,4-Dihydro-2H-pyrido[3,2-b][1,4]oxazine

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03247
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H8N2O/c1-2-6-7(8-3-1)9-4-5-10-6/h1-3H,4-5H2,(H,8,9)
	Note 1	None

Sample description:

Compound	Type	Concentration
3,4-Dihydro-2H-pyrido[3,2-b][1,4]oxazine	Solute	75uM
DSS	Reference	15uM
bis-Tris-d19	Buffer	11mM
NaCl	.	150mM
NaN3	.	0.04%.
Na Formate	.	200uM

Show/Hide Spin System Matrix

Spin System Matrix

	11	12	13	14	15	16	17
11	6.708	8.175	5.87	0	0	0	0
12	0	7.138	0	0	0	0	0
13	0	0	7.592	0	0	0	0
14	0	0	0	3.509	-14.0	4.7	4.7
15	0	0	0	0	3.509	4.7	4.7
16	0	0	0	0	0	4.236	-14.0
17	0	0	0	0	0	0	4.236

Spectra

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

PPM	Amplitude	Peak Type
3.50165	0.526836	standard
3.50945	1.00083	standard
3.51726	0.526836	standard
4.22829	0.526836	standard
4.23609	1.00083	standard
4.2439	0.526836	standard
6.69607	0.244736	standard
6.70599	0.283129	standard
6.70966	0.294371	standard
6.71946	0.258424	standard
7.1311	0.500031	standard
7.14478	0.474216	standard
7.58736	0.493453	standard
7.59716	0.493639	standard
3.38712	0.405227	standard
3.50277	0.999886	standard
3.6157	0.756847	standard
4.12986	0.756914	standard
4.24278	1.0	standard
4.35834	0.40495	standard
6.50762	0.160891	standard
6.64984	0.233081	standard
6.70972	0.371595	standard
6.85006	0.502186	standard
7.05975	0.800943	standard
7.26116	0.335103	standard
7.52856	0.648356	standard
7.66838	0.481359	standard
3.42815	0.439993	standard
3.50564	0.999961	standard
3.58287	0.657956	standard
4.16267	0.657986	standard
4.2399	1.0	standard
4.3174	0.44004	standard
6.57909	0.179684	standard
6.67598	0.250093	standard
6.71431	0.337884	standard
6.81025	0.394816	standard
7.08053	0.674807	standard
7.21609	0.368226	standard
7.54729	0.580376	standard
7.64268	0.472499	standard
3.44895	0.459057	standard
3.50722	0.999979	standard
3.56547	0.617351	standard
4.18007	0.617369	standard
4.23832	1.0	standard
4.29659	0.459082	standard
6.61336	0.192581	standard
6.68654	0.25924	standard
6.71475	0.323655	standard
6.78755	0.349935	standard
7.09283	0.624449	standard
7.19482	0.395918	standard
7.55765	0.556414	standard
7.62992	0.475694	standard
3.45587	0.465629	standard
3.50769	1.0	standard
3.55949	0.605671	standard
4.186	0.604854	standard
4.23785	0.99998	standard
4.28968	0.465642	standard
6.62445	0.197351	standard
6.68979	0.261968	standard
6.71467	0.319087	standard
6.77952	0.336744	standard
7.09724	0.605821	standard
7.18789	0.404537	standard
7.56126	0.546504	standard
7.62567	0.476453	standard
3.46137	0.471268	standard
3.508	0.999124	standard
3.5547	0.595485	standard
4.19084	0.595535	standard
4.23753	1.0	standard
4.28418	0.471234	standard
6.63326	0.20122	standard
6.69217	0.264851	standard
6.71439	0.316089	standard
6.77298	0.326094	standard
7.10086	0.592124	standard
7.18249	0.410635	standard
7.56418	0.539465	standard
7.6223	0.476572	standard
3.4857	0.496977	standard
3.50913	1.00003	standard
3.53252	0.558353	standard
4.21302	0.558356	standard
4.23641	1.00003	standard
4.25984	0.496981	standard
6.6717	0.224346	standard
6.70126	0.275031	standard
6.71228	0.302219	standard
6.74176	0.284137	standard
7.11836	0.534892	standard
7.1592	0.445006	standard
7.5779	0.509997	standard
7.60711	0.48276	standard
3.49375	0.507259	standard
3.50933	1.00006	standard
3.52491	0.547377	standard
4.22058	0.547881	standard
4.23621	0.999924	standard
4.25179	0.507242	standard
6.68398	0.235849	standard
6.70372	0.276536	standard
6.71107	0.300427	standard
6.73076	0.269153	standard
7.12465	0.517938	standard
7.15192	0.458155	standard
7.5826	0.497034	standard
7.60211	0.491541	standard
3.4977	0.51923	standard
3.5094	1.0	standard
3.52106	0.534331	standard
4.22444	0.534558	standard
4.23614	0.999995	standard
4.24779	0.519021	standard
6.69013	0.240065	standard
6.70485	0.278244	standard
6.71042	0.297152	standard
6.72521	0.26321	standard
7.12782	0.508708	standard
7.1483	0.464088	standard
7.58498	0.492721	standard
7.59964	0.493584	standard
3.50007	0.526543	standard
3.50945	1.00058	standard
3.51879	0.526088	standard
4.22671	0.526515	standard
4.23609	1.00036	standard
4.24548	0.526515	standard
6.6937	0.243552	standard
6.70551	0.281528	standard
6.70994	0.295027	standard
6.72174	0.259684	standard
7.12981	0.502673	standard
7.14617	0.471357	standard
7.58647	0.493532	standard
7.59815	0.493595	standard
3.50165	0.526837	standard
3.50945	1.00083	standard
3.51726	0.526837	standard
4.22829	0.526837	standard
4.23609	1.00083	standard
4.2439	0.526838	standard
6.69607	0.244753	standard
6.70599	0.282667	standard
6.70966	0.294278	standard
6.71946	0.258523	standard
7.1311	0.499923	standard
7.14478	0.474127	standard
7.58736	0.493647	standard
7.59716	0.493642	standard
3.50279	0.527763	standard
3.50945	1.00112	standard
3.51617	0.526588	standard
4.22937	0.526588	standard
4.23609	1.00112	standard
4.24276	0.527765	standard
6.69786	0.250263	standard
6.70627	0.288447	standard
6.70937	0.291102	standard
6.71787	0.253336	standard
7.13209	0.490143	standard
7.14379	0.484264	standard
7.58805	0.493287	standard
7.59647	0.493827	standard
3.50323	0.526591	standard
3.50945	0.999978	standard
3.51573	0.526624	standard
4.22982	0.526939	standard
4.23607	1.00032	standard
4.24231	0.52627	standard
6.69845	0.249822	standard
6.70636	0.287052	standard
6.70927	0.289679	standard
6.71718	0.253013	standard
7.13248	0.489644	standard
7.14339	0.483536	standard
7.58835	0.493106	standard
7.59617	0.492924	standard
3.50363	0.525869	standard
3.50945	0.998473	standard
3.51533	0.525952	standard
4.23021	0.526621	standard
4.23604	1.0	standard
4.24192	0.525183	standard
6.69905	0.249663	standard
6.70645	0.287056	standard
6.70918	0.289406	standard
6.71658	0.252021	standard
7.13278	0.488544	standard
7.14299	0.482649	standard
7.58865	0.49217	standard
7.59597	0.491889	standard
3.50427	0.525826	standard
3.5095	1.0	standard
3.51469	0.525619	standard
4.23086	0.525619	standard
4.23604	1.0	standard
4.24128	0.525826	standard
6.70004	0.24983	standard
6.70664	0.286982	standard
6.70909	0.289194	standard
6.71569	0.252386	standard
7.13338	0.488949	standard
7.1424	0.483918	standard
7.58904	0.493119	standard
7.59548	0.49274	standard
3.50456	0.526022	standard
3.5095	1.0	standard
3.51439	0.525756	standard
4.2311	0.525968	standard
4.23604	0.999593	standard
4.24098	0.525969	standard
6.70053	0.251189	standard
6.70674	0.288752	standard
6.70899	0.289627	standard
6.7153	0.251997	standard
7.13357	0.487374	standard
7.1422	0.484938	standard
7.58914	0.492376	standard
7.59538	0.492275	standard
3.50481	0.524881	standard
3.5095	1.0	standard
3.51414	0.526931	standard
4.2314	0.526931	standard
4.23604	1.0	standard
4.24073	0.524881	standard
6.70083	0.250887	standard
6.70684	0.289169	standard
6.70899	0.2893	standard
6.7149	0.25119	standard
7.13377	0.486181	standard
7.142	0.486187	standard
7.58934	0.492807	standard
7.59518	0.492821	standard
3.50585	0.524855	standard
3.5095	0.999457	standard
3.51306	0.527051	standard
4.23249	0.527125	standard
4.23604	1.0	standard
4.23965	0.523962	standard
6.70251	0.251221	standard
6.70702	0.288141	standard
6.70871	0.287906	standard
6.71332	0.250813	standard
7.13476	0.486188	standard
7.14101	0.486129	standard
7.59003	0.492863	standard
7.59449	0.492863	standard

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Guided Ideographic Spin System Model Optimization

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Web Services:

Simulation: simulation_1

External links:

3,4-Dihydro-2H-pyrido[3,2-b][1,4]oxazine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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