1,4Lambda~6~-oxathiane-4,4-dione

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03286
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C4H8O3S/c5-8(6)3-1-7-2-4-8/h1-4H2
	Note 1	9,10,11,12?13,14,15,16

Sample description:

Compound	Type	Concentration
1,4Lambda~6~-oxathiane-4,4-dione	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

	9	10	11	12	13	14	15	16
9	4.16	-14.0	0	0	5.036	5.036	0	0
10	0	4.16	0	0	5.036	5.036	0	0
11	0	0	4.16	-14.0	0	0	5.036	5.036
12	0	0	0	4.16	0	0	5.036	5.036
13	0	0	0	0	3.345	-14.0	0	0
14	0	0	0	0	0	3.345	0	0
15	0	0	0	0	0	0	3.345	-14.0
16	0	0	0	0	0	0	0	3.345

Spectra

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

PPM	Amplitude	Peak Type
3.33675	0.580802	standard
3.34481	1.00004	standard
3.35274	0.583739	standard
4.15217	0.582255	standard
4.16016	1.0	standard
4.16816	0.58205	standard
3.22449	0.490768	standard
3.33729	0.999233	standard
3.45483	0.757531	standard
4.05008	0.757965	standard
4.16767	1.0	standard
4.28043	0.490612	standard
3.26301	0.512576	standard
3.34106	0.999236	standard
3.42076	0.686621	standard
4.08415	0.686719	standard
4.16391	1.0	standard
4.24188	0.512659	standard
3.28348	0.526726	standard
3.34263	1.0	standard
3.40264	0.656298	standard
4.10232	0.65607	standard
4.16234	0.99904	standard
4.22145	0.527022	standard
3.29037	0.532418	standard
3.3431	1.0	standard
3.39644	0.646987	standard
4.10846	0.646822	standard
4.16188	0.999419	standard
4.21453	0.532231	standard
3.2959	0.536552	standard
3.34343	0.999772	standard
3.39144	0.639831	standard
4.11347	0.639282	standard
4.16157	1.0	standard
4.20912	0.536152	standard
3.32052	0.559427	standard
3.34446	0.999166	standard
3.36851	0.607075	standard
4.1364	0.606116	standard
4.16051	1.00002	standard
4.1844	0.561326	standard
3.32863	0.575393	standard
3.34466	1.0	standard
3.36065	0.589766	standard
4.14426	0.589822	standard
4.16031	0.999959	standard
4.17628	0.576039	standard
3.33274	0.579166	standard
3.34476	0.999021	standard
3.35678	0.584477	standard
4.14825	0.584948	standard
4.16024	1.00002	standard
4.17217	0.580209	standard
3.33515	0.582225	standard
3.34475	1.0	standard
3.35436	0.582366	standard
4.15055	0.581086	standard
4.16022	1.00004	standard
4.16976	0.583349	standard
3.33675	0.581295	standard
3.34481	0.999531	standard
3.35274	0.584088	standard
4.15217	0.582797	standard
4.16016	1.0	standard
4.16816	0.582552	standard
3.33789	0.5803	standard
3.3448	0.999299	standard
3.35166	0.582095	standard
4.15331	0.581851	standard
4.16016	1.0	standard
4.16702	0.58203	standard
3.33836	0.580772	standard
3.3448	1.00028	standard
3.35119	0.582805	standard
4.15372	0.580948	standard
4.16017	0.999587	standard
4.16655	0.582273	standard
3.33879	0.582099	standard
3.3448	0.999915	standard
3.35081	0.582371	standard
4.15416	0.582355	standard
4.16017	1.0	standard
4.16612	0.583894	standard
3.33946	0.581989	standard
3.3448	1.00024	standard
3.35015	0.581755	standard
4.15476	0.579791	standard
4.16017	1.0	standard
4.16546	0.583901	standard
3.33974	0.581903	standard
3.3448	0.998855	standard
3.34987	0.581873	standard
4.15505	0.579609	standard
4.16017	1.0	standard
4.16517	0.584041	standard
3.34003	0.583381	standard
3.3448	1.00051	standard
3.34958	0.583484	standard
4.15534	0.580736	standard
4.16017	0.999889	standard
4.16494	0.582793	standard
3.34112	0.582482	standard
3.3448	1.00042	standard
3.34849	0.582484	standard
4.15642	0.579275	standard
4.16017	1.0	standard
4.16385	0.582449	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

1,4Lambda~6~-oxathiane-4,4-dione

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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