2-Thioxotetrahydro-1,3-oxazole

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.21520
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C3H5NOS/c6-3-4-1-2-5-3/h1-2H2,(H,4,6)
	Note 1	9,10 missing (saturated?)
	Note 2	7,8?9,10

Sample description:

Compound	Type	Concentration
2-Thioxotetrahydro-1,3-oxazole	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

	7	8	9	10
7	3.816	-14.0	5.27	5.27
8	0	3.816	5.27	5.27
9	0	0	4.202	12.19
10	0	0	0	4.21

Spectra

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

PPM	Amplitude	Peak Type
3.80679	0.500903	standard
3.81549	1.0	standard
3.8243	0.543276	standard
4.17603	0.017339	standard
4.18492	0.0361089	standard
4.19778	0.403048	standard
4.20598	0.756346	standard
4.21469	0.402269	standard
4.22708	0.0364965	standard
4.23585	0.0176151	standard
3.64881	0.223302	standard
3.69303	0.295528	standard
3.81229	0.944238	standard
3.92078	1.0	standard
4.1007	0.998582	standard
4.20925	0.943892	standard
4.32858	0.295568	standard
4.37252	0.223691	standard
3.72861	0.356169	standard
3.81211	1.0	standard
3.8918	0.881375	standard
4.12976	0.877736	standard
4.2094	0.997635	standard
4.293	0.356409	standard
3.74741	0.38962	standard
3.81215	1.0	standard
3.87497	0.771795	standard
4.14656	0.769448	standard
4.20944	0.998146	standard
4.27434	0.392142	standard
3.7545	0.402819	standard
3.81241	1.0	standard
3.86905	0.734674	standard
4.15247	0.728622	standard
4.20919	0.999583	standard
4.26715	0.405645	standard
3.76057	0.412302	standard
3.81274	1.0	standard
3.86417	0.70584	standard
4.15736	0.699637	standard
4.20885	0.999623	standard
4.26107	0.417642	standard
3.78857	0.462186	standard
3.81474	1.00006	standard
3.84097	0.594836	standard
4.18062	0.579753	standard
4.20678	0.992825	standard
4.23302	0.467297	standard
3.79769	0.480563	standard
3.81522	1.00007	standard
3.83271	0.566903	standard
4.18884	0.536419	standard
4.20631	0.974934	standard
4.22384	0.481825	standard
4.26394	0.0104401	standard
3.80229	0.489253	standard
3.81539	1.0	standard
3.82855	0.555283	standard
4.16195	0.012255	standard
4.17573	0.027423	standard
4.19301	0.497213	standard
4.20617	0.926542	standard
4.21924	0.474411	standard
4.23669	0.0268401	standard
4.24995	0.0123642	standard
3.80496	0.495957	standard
3.81547	1.00013	standard
3.82598	0.549202	standard
4.17044	0.0146046	standard
4.18124	0.0313976	standard
4.19565	0.446508	standard
4.20609	0.858908	standard
4.21655	0.449614	standard
4.23098	0.031233	standard
4.24144	0.0148346	standard
3.80679	0.500903	standard
3.81549	1.0	standard
3.8243	0.543277	standard
4.17603	0.017339	standard
4.18492	0.0361089	standard
4.19778	0.403052	standard
4.20598	0.756353	standard
4.21469	0.402272	standard
4.22708	0.0364965	standard
4.23585	0.0176151	standard
3.80802	0.512671	standard
3.81554	1.00113	standard
3.82306	0.531159	standard
4.17997	0.020267	standard
4.18763	0.0414454	standard
4.19768	0.341666	standard
4.19938	0.362046	standard
4.20524	0.653627	standard
4.20674	0.653121	standard
4.21279	0.354341	standard
4.21414	0.347133	standard
4.22435	0.0422248	standard
4.23181	0.0207548	standard
3.80852	0.513324	standard
3.81554	1.0013	standard
3.82257	0.530585	standard
4.18154	0.0218751	standard
4.18865	0.0443663	standard
4.19795	0.321112	standard
4.20006	0.347702	standard
4.20502	0.614945	standard
4.20696	0.61427	standard
4.21209	0.342465	standard
4.21377	0.330828	standard
4.22328	0.0451127	standard
4.23023	0.0223628	standard
3.80901	0.514488	standard
3.81554	1.00148	standard
3.82217	0.529689	standard
4.18293	0.023496	standard
4.18963	0.0474512	standard
4.19829	0.309074	standard
4.2006	0.340429	standard
4.20493	0.594139	standard
4.207	0.595074	standard
4.21151	0.328599	standard
4.21357	0.312407	standard
4.22235	0.0483289	standard
4.22885	0.024035	standard
3.80971	0.51515	standard
3.81554	1.00186	standard
3.82138	0.52954	standard
4.1853	0.0269693	standard
4.19115	0.0537204	standard
4.19882	0.290449	standard
4.20146	0.333158	standard
4.2047	0.560118	standard
4.20717	0.558276	standard
4.21053	0.318534	standard
4.21305	0.289881	standard
4.22078	0.0546421	standard
4.22658	0.0273976	standard
3.81005	0.517677	standard
3.81559	1.0	standard
3.82108	0.524054	standard
4.18618	0.028422	standard
4.19179	0.0557192	standard
4.1991	0.281523	standard
4.20189	0.327355	standard
4.20463	0.544414	standard
4.2073	0.548123	standard
4.21009	0.327152	standard
4.21277	0.282987	standard
4.22009	0.0564622	standard
4.22559	0.0289833	standard
3.8103	0.519666	standard
3.81559	1.0	standard
3.82083	0.521484	standard
4.18707	0.0302072	standard
4.19238	0.0602204	standard
4.19928	0.275368	standard
4.20222	0.330037	standard
4.20456	0.531315	standard
4.20737	0.542015	standard
4.20976	0.329579	standard
4.21259	0.27651	standard
4.21955	0.0603387	standard
4.2248	0.0306626	standard
3.81154	0.521075	standard
3.81559	1.0	standard
3.81965	0.521074	standard
4.19073	0.0401948	standard
4.19484	0.0789172	standard
4.20014	0.250908	standard
4.20408	0.596063	standard
4.2078	0.595792	standard
4.21174	0.250437	standard
4.21703	0.078961	standard
4.22105	0.0407534	standard

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Guided Ideographic Spin System Model Optimization

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Web Services:

Simulation: simulation_1

External links:

2-Thioxotetrahydro-1,3-oxazole

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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