4-Amino-1,2-oxazolidin-3-one

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.02815
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1
	Note 1	mixture

Sample description:

Compound	Type	Concentration
4-amino-1,2-oxazolidin-3-one	solute	100mM
D2O	solvent	100.0%
DSS	reference	0.01mg/mL
sodium phosphate	buffer	50mM
sodium azide	cytocide	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	8	9	10	8a	9a	10a
8	4.495	-9.878	7.792	0	0	0
9	0	4.138	7.052	0	0	0
10	0	0	4.231	0	0	0
8a	0	0	0	4.091	-10.989	3.719
9a	0	0	0	0	3.943	3.581
10a	0	0	0	0	0	4.342

Spectra

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

PPM	Amplitude	Peak Type
3.92797	0.438509	standard
3.93511	0.440864	standard
3.94989	0.584022	standard
3.95713	0.587737	standard
4.07665	0.572589	standard
4.08409	0.604607	standard
4.09867	0.429014	standard
4.1061	0.455765	standard
4.12019	0.421924	standard
4.13419	0.557154	standard
4.13952	0.462321	standard
4.15362	0.623767	standard
4.2169	0.572293	standard
4.23205	0.773733	standard
4.24626	0.477121	standard
4.33444	0.541021	standard
4.34172	1.00134	standard
4.34901	0.511698	standard
4.47836	0.560402	standard
4.49365	0.533827	standard
4.49777	0.537421	standard
4.51307	0.449221	standard
3.65307	0.0171861	standard
3.6862	0.0200411	standard
3.76886	0.040057	standard
3.94202	0.365396	standard
3.99162	0.427605	standard
4.02704	0.464105	standard
4.06506	0.909321	standard
4.20853	0.608693	standard
4.24034	0.547061	standard
4.28282	0.505456	standard
4.31554	1.00001	standard
4.44353	0.157255	standard
4.56935	0.200905	standard
4.84596	0.028358	standard
3.77501	0.0565431	standard
3.83766	0.0780849	standard
3.95608	0.431402	standard
4.01613	0.92013	standard
4.06897	0.65921	standard
4.08645	0.409074	standard
4.13872	0.342412	standard
4.19605	0.662299	standard
4.23887	0.511786	standard
4.28792	0.597295	standard
4.34022	1.0	standard
4.4075	0.222924	standard
4.48738	0.141711	standard
4.53489	0.327256	standard
4.5789	0.10876	standard
4.72709	0.0451653	standard
3.82338	0.127522	standard
3.86986	0.161428	standard
3.95996	0.649175	standard
4.00673	0.923795	standard
4.02555	0.909117	standard
4.0693	0.861191	standard
4.10382	0.490714	standard
4.16389	0.7971	standard
4.19115	1.00003	standard
4.23719	0.675907	standard
4.26701	0.181053	standard
4.30066	0.743983	standard
4.31251	0.749796	standard
4.34556	0.939322	standard
4.35866	0.729169	standard
4.39014	0.378151	standard
4.4631	0.306781	standard
4.51018	0.389458	standard
4.52252	0.446691	standard
4.56912	0.183352	standard
4.67234	0.0705645	standard
3.83894	0.126863	standard
3.87997	0.156261	standard
3.96054	0.556639	standard
4.00161	0.71624	standard
4.03088	0.649648	standard
4.06998	0.715172	standard
4.10853	0.423173	standard
4.17002	0.714144	standard
4.19026	1.00003	standard
4.23672	0.570073	standard
4.30526	0.922862	standard
4.34443	0.757369	standard
4.36762	0.46566	standard
4.38416	0.359141	standard
4.45764	0.301753	standard
4.50486	0.342211	standard
4.51846	0.384985	standard
4.56549	0.169835	standard
4.65548	0.0580794	standard
3.85113	0.160073	standard
3.8879	0.192943	standard
3.96063	0.619997	standard
3.99741	0.762019	standard
4.03502	0.665467	standard
4.04696	0.363373	standard
4.07066	0.779831	standard
4.11216	0.488998	standard
4.14466	0.19885	standard
4.17404	0.934248	standard
4.18934	1.0	standard
4.23633	0.630383	standard
4.30591	0.772307	standard
4.34383	0.841848	standard
4.37624	0.550692	standard
4.45456	0.376749	standard
4.5014	0.393182	standard
4.51539	0.433811	standard
4.56213	0.206541	standard
4.64279	0.0600905	standard
3.9017	0.318077	standard
3.91973	0.348469	standard
3.95665	0.655552	standard
3.97468	0.713344	standard
4.05861	0.648023	standard
4.07695	0.737895	standard
4.09259	0.362392	standard
4.1135	0.342512	standard
4.12731	0.679615	standard
4.13143	0.583196	standard
4.17118	0.847172	standard
4.19944	0.76659	standard
4.23394	0.796547	standard
4.26837	0.483831	standard
4.32394	0.583285	standard
4.34216	1.00001	standard
4.36039	0.468048	standard
4.39631	0.0571667	standard
4.45911	0.605032	standard
4.4936	0.513812	standard
4.50308	0.526911	standard
4.53766	0.370225	standard
4.60033	0.0141295	standard
3.91677	0.376772	standard
3.92866	0.401192	standard
3.95337	0.614137	standard
3.96536	0.648663	standard
4.06823	0.606004	standard
4.08061	0.660301	standard
4.10514	0.481042	standard
4.10773	0.493955	standard
4.1172	0.43813	standard
4.13131	0.573121	standard
4.1394	0.400089	standard
4.16264	0.718547	standard
4.20827	0.642767	standard
4.23268	0.816825	standard
4.25627	0.471639	standard
4.32969	0.56252	standard
4.34187	1.0	standard
4.35396	0.485757	standard
4.39959	0.0131755	standard
4.46854	0.589113	standard
4.49327	0.525162	standard
4.49994	0.532061	standard
4.52467	0.413775	standard
3.92381	0.410919	standard
3.93283	0.422864	standard
3.95128	0.594905	standard
3.9603	0.619104	standard
4.07348	0.58759	standard
4.0827	0.628235	standard
4.10086	0.411923	standard
4.11019	0.466034	standard
4.1156	0.433965	standard
4.1332	0.56434	standard
4.13961	0.442297	standard
4.15719	0.660642	standard
4.21363	0.598348	standard
4.23232	0.78635	standard
4.25003	0.475716	standard
4.33266	0.556769	standard
4.34172	1.00089	standard
4.35089	0.4976	standard
4.47449	0.574512	standard
4.49346	0.532803	standard
4.49856	0.53753	standard
4.51753	0.437349	standard
3.92797	0.437375	standard
3.93511	0.439732	standard
3.94989	0.585092	standard
3.95713	0.586221	standard
4.07665	0.571013	standard
4.08409	0.602973	standard
4.09867	0.427899	standard
4.1061	0.454572	standard
4.12019	0.420828	standard
4.13419	0.555663	standard
4.13952	0.46111	standard
4.15362	0.622076	standard
4.2169	0.570752	standard
4.23205	0.771623	standard
4.24626	0.475863	standard
4.33444	0.539643	standard
4.34172	1.00132	standard
4.34901	0.5104	standard
4.47836	0.558904	standard
4.49365	0.532385	standard
4.49777	0.535968	standard
4.51307	0.44805	standard
3.93065	0.445334	standard
3.9366	0.447693	standard
3.9489	0.570356	standard
3.95494	0.568681	standard
4.07894	0.556285	standard
4.08508	0.582922	standard
4.09718	0.436876	standard
4.10343	0.457595	standard
4.12317	0.426427	standard
4.13488	0.546057	standard
4.13942	0.469057	standard
4.15114	0.594189	standard
4.21928	0.551187	standard
4.23187	0.762246	standard
4.24378	0.473833	standard
4.33563	0.532435	standard
4.34167	1.00001	standard
4.34772	0.508283	standard
4.48103	0.544553	standard
4.49385	0.528853	standard
4.49728	0.531725	standard
4.51009	0.452354	standard
3.93254	0.456043	standard
3.93759	0.458367	standard
3.94821	0.564167	standard
3.95336	0.562381	standard
4.08052	0.551608	standard
4.08577	0.574744	standard
4.09619	0.448392	standard
4.10154	0.465758	standard
4.12525	0.43649	standard
4.13537	0.545759	standard
4.13923	0.48016	standard
4.14935	0.58124	standard
4.22087	0.543887	standard
4.2318	0.750627	standard
4.24199	0.477991	standard
4.33643	0.532162	standard
4.34167	1.00001	standard
4.34683	0.512289	standard
4.48292	0.540037	standard
4.49394	0.531857	standard
4.49689	0.534264	standard
4.50801	0.46027	standard
3.93323	0.45976	standard
3.93808	0.462718	standard
3.94791	0.56276	standard
3.95266	0.560803	standard
4.08112	0.559928	standard
4.08607	0.561909	standard
4.0958	0.463017	standard
4.10075	0.470216	standard
4.12614	0.441483	standard
4.13547	0.544623	standard
4.13923	0.48321	standard
4.14856	0.577061	standard
4.22156	0.541984	standard
4.2317	0.76176	standard
4.2413	0.480369	standard
4.33682	0.533568	standard
4.34168	1.0	standard
4.34653	0.52359	standard
4.48371	0.538919	standard
4.49404	0.533779	standard
4.49679	0.53604	standard
4.50712	0.464202	standard
3.93392	0.464488	standard
3.93838	0.467334	standard
3.94761	0.560432	standard
3.95217	0.557972	standard
4.08171	0.558072	standard
4.08637	0.560083	standard
4.0955	0.467297	standard
4.10005	0.465159	standard
4.12684	0.445687	standard
4.13567	0.545366	standard
4.13913	0.487887	standard
4.14796	0.573151	standard
4.22216	0.540185	standard
4.23173	0.746405	standard
4.2407	0.482437	standard
4.33712	0.524739	standard
4.34168	1.0	standard
4.34623	0.524728	standard
4.48441	0.537776	standard
4.49414	0.53597	standard
4.49669	0.538109	standard
4.50632	0.467562	standard
3.93501	0.466646	standard
3.93898	0.469367	standard
3.94721	0.552194	standard
3.95118	0.549846	standard
4.0827	0.549704	standard
4.08676	0.551704	standard
4.0949	0.468647	standard
4.09906	0.466394	standard
4.12813	0.44831	standard
4.13597	0.539967	standard
4.13903	0.489442	standard
4.14687	0.560909	standard
4.22315	0.531764	standard
4.23163	0.741189	standard
4.23961	0.480969	standard
4.33761	0.521729	standard
4.34163	1.00522	standard
4.34574	0.520548	standard
4.4856	0.530272	standard
4.49424	0.533184	standard
4.49649	0.535032	standard
4.50513	0.468082	standard
3.93541	0.469149	standard
3.93918	0.471811	standard
3.94702	0.550378	standard
3.95078	0.548066	standard
4.0831	0.547855	standard
4.08696	0.549873	standard
4.0947	0.471548	standard
4.09857	0.469314	standard
4.12862	0.451066	standard
4.13607	0.540035	standard
4.13893	0.492258	standard
4.14638	0.55784	standard
4.22355	0.53015	standard
4.23165	0.72716	standard
4.23922	0.482066	standard
4.33781	0.522054	standard
4.34163	1.00579	standard
4.34544	0.522048	standard
4.48609	0.529064	standard
4.49424	0.533129	standard
4.49639	0.534845	standard
4.50464	0.469957	standard
3.93591	0.471801	standard
3.93947	0.474511	standard
3.94682	0.549263	standard
3.95038	0.546897	standard
4.0835	0.546593	standard
4.08716	0.548694	standard
4.09441	0.473611	standard
4.09817	0.471225	standard
4.12912	0.453805	standard
4.13617	0.539271	standard
4.13893	0.493834	standard
4.14598	0.555365	standard
4.22394	0.52903	standard
4.23167	0.71434	standard
4.23882	0.483362	standard
4.33801	0.522794	standard
4.34163	1.00636	standard
4.34524	0.522789	standard
4.48649	0.528056	standard
4.49434	0.533523	standard
4.49639	0.535218	standard
4.50414	0.472005	standard
3.9366	0.47731	standard
3.93977	0.479876	standard
3.94652	0.547374	standard
3.94979	0.545056	standard
4.08409	0.54463	standard
4.08746	0.546744	standard
4.09411	0.478728	standard
4.09748	0.476385	standard
4.12991	0.459191	standard
4.13626	0.538855	standard
4.13884	0.497445	standard
4.14519	0.551819	standard
4.22464	0.527797	standard
4.23153	0.766438	standard
4.23812	0.486213	standard
4.33831	0.523971	standard
4.34163	1.00756	standard
4.34494	0.523967	standard
4.48728	0.527236	standard
4.49433	0.535844	standard
4.4962	0.537313	standard
4.50335	0.475857	standard
3.93759	0.484909	standard
3.94037	0.487437	standard
3.94612	0.546541	standard
3.9488	0.544334	standard
4.08508	0.542703	standard
4.08796	0.544952	standard
4.09351	0.48698	standard
4.09639	0.484502	standard
4.1311	0.46821	standard
4.13656	0.541819	standard
4.13864	0.506785	standard
4.1441	0.547113	standard
4.22563	0.526839	standard
4.23144	0.777209	standard
4.23703	0.491521	standard
4.3388	0.527126	standard
4.34163	1.01013	standard
4.34445	0.527124	standard
4.48847	0.526501	standard
4.49453	0.539981	standard
4.4961	0.541301	standard
4.50206	0.482921	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Amino-1,2-oxazolidin-3-one

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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