2,3-Dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03611
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H5NO2S/c8-3-6-7-5(4-11-6)9-1-2-10-7/h4H,1-2H2
	Note 1	higher field
	Note 2	14,15?12,13

Sample description:

Compound	Type	Concentration
2,3-Dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile	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

	12	13	14	15	16
12	4.407	-14.0	4.195	4.125	0
13	0	4.407	4.125	4.195	0
14	0	0	4.304	-25.982	0
15	0	0	0	4.292	0
16	0	0	0	0	6.891

Spectra

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

PPM	Amplitude	Peak Type
4.24683	0.00646761	standard
4.25393	0.0112997	standard
4.26107	0.00899002	standard
4.29171	0.381197	standard
4.298	0.83259	standard
4.30477	0.540263	standard
4.33531	0.00935261	standard
4.34202	0.0127278	standard
4.34867	0.0096488	standard
4.40004	0.601554	standard
4.40696	1.00013	standard
4.41377	0.479319	standard
6.89076	0.969937	standard
4.35244	1.0	standard
6.89076	0.429905	standard
4.23693	0.172269	standard
4.3	0.639426	standard
4.34224	1.0	standard
4.36263	0.999123	standard
4.40494	0.639449	standard
4.46793	0.172576	standard
6.89076	0.666535	standard
4.25707	0.270336	standard
4.29792	0.767974	standard
4.33446	1.0	standard
4.37044	0.998266	standard
4.40695	0.768679	standard
4.44771	0.269789	standard
6.89076	0.89029	standard
4.26919	0.308037	standard
4.29762	0.818765	standard
4.3319	1.00001	standard
4.373	0.99769	standard
4.40732	0.819056	standard
4.43526	0.308694	standard
6.89076	0.974301	standard
4.29741	0.82703	standard
4.32965	0.958776	standard
4.37518	0.953558	standard
4.40753	0.827038	standard
6.89076	1.0	standard
4.2773	0.345577	standard
4.29709	0.885709	standard
4.31657	0.73822	standard
4.38835	0.726426	standard
4.40793	0.891939	standard
4.42806	0.356178	standard
6.89076	1.0	standard
4.28396	0.39819	standard
4.29745	0.947372	standard
4.31096	0.690557	standard
4.39398	0.676525	standard
4.40752	0.963382	standard
4.42113	0.423288	standard
6.89076	1.0	standard
4.2876	0.411018	standard
4.29773	0.944028	standard
4.30799	0.652151	standard
4.39694	0.640782	standard
4.40719	1.00024	standard
4.41748	0.454006	standard
6.89076	0.99309	standard
4.24567	0.00632204	standard
4.254	0.00763807	standard
4.28993	0.40361	standard
4.29789	0.895949	standard
4.30606	0.604774	standard
4.35083	0.00878367	standard
4.35845	0.0100813	standard
4.39876	0.615253	standard
4.40703	1.00001	standard
4.41524	0.468419	standard
6.89076	0.97666	standard
4.24683	0.00646761	standard
4.25393	0.0112997	standard
4.26107	0.00899002	standard
4.29171	0.381201	standard
4.298	0.832595	standard
4.30477	0.540267	standard
4.33531	0.00935261	standard
4.34202	0.0127278	standard
4.34867	0.00964801	standard
4.40004	0.601556	standard
4.40696	1.00013	standard
4.41377	0.479318	standard
6.89076	0.969935	standard
4.25395	0.0078148	standard
4.26002	0.0139962	standard
4.26611	0.0103685	standard
4.2914	0.328558	standard
4.29314	0.366691	standard
4.29764	0.730724	standard
4.29836	0.731539	standard
4.3036	0.476733	standard
4.33027	0.01082	standard
4.33601	0.0150483	standard
4.34173	0.0104616	standard
4.40098	0.589673	standard
4.40689	1.00096	standard
4.41279	0.486807	standard
6.89076	0.962644	standard
4.25682	0.00858376	standard
4.26244	0.015529	standard
4.26809	0.0111291	standard
4.2917	0.319584	standard
4.29358	0.363679	standard
4.29742	0.690949	standard
4.29867	0.693119	standard
4.30289	0.447571	standard
4.32819	0.011489	standard
4.33358	0.0164934	standard
4.33896	0.0110893	standard
4.40137	0.583985	standard
4.40686	1.00024	standard
4.4124	0.487482	standard
6.89076	0.960066	standard
4.2593	0.00937302	standard
4.26458	0.0169458	standard
4.26987	0.011931	standard
4.2919	0.307465	standard
4.29406	0.36436	standard
4.29717	0.648886	standard
4.29891	0.65138	standard
4.30236	0.426818	standard
4.30384	0.388746	standard
4.32651	0.0121921	standard
4.33155	0.0180403	standard
4.33658	0.0118084	standard
4.40167	0.577428	standard
4.40684	1.0	standard
4.41201	0.488252	standard
6.89076	0.956801	standard
4.26336	0.0111093	standard
4.26809	0.0204098	standard
4.27274	0.0137172	standard
4.29231	0.290128	standard
4.29491	0.377901	standard
4.297	0.617771	standard
4.29917	0.622093	standard
4.3015	0.420281	standard
4.30363	0.348936	standard
4.32353	0.0138736	standard
4.32808	0.0213602	standard
4.33251	0.0135603	standard
4.40221	0.575064	standard
4.40684	1.0	standard
4.41137	0.497401	standard
6.89076	0.957563	standard
4.26514	0.0120514	standard
4.26958	0.0221527	standard
4.27402	0.0146484	standard
4.29248	0.283809	standard
4.29686	0.607234	standard
4.29926	0.613198	standard
4.30111	0.427414	standard
4.30347	0.336454	standard
4.32235	0.0147702	standard
4.3266	0.0230753	standard
4.33093	0.0144025	standard
4.40245	0.575704	standard
4.40681	1.00056	standard
4.41117	0.496813	standard
6.89076	0.956586	standard
4.26662	0.0129584	standard
4.27087	0.0238906	standard
4.27511	0.0155597	standard
4.29266	0.27742	standard
4.29683	0.604616	standard
4.29933	0.604585	standard
4.30328	0.32936	standard
4.32126	0.0156758	standard
4.32531	0.0248572	standard
4.32935	0.015401	standard
4.40265	0.572458	standard
4.40679	1.00214	standard
4.41093	0.500404	standard
6.89076	0.954645	standard
4.27336	0.019247	standard
4.27656	0.0359069	standard
4.27977	0.0218414	standard
4.29331	0.256511	standard
4.29652	0.704061	standard
4.29972	0.725056	standard
4.30286	0.285086	standard
4.3166	0.0219322	standard
4.3197	0.0382422	standard
4.32281	0.0219137	standard
4.40359	0.565132	standard
4.40679	1.00363	standard
4.40994	0.509135	standard
6.89076	0.955783	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2,3-Dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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