5-(2-Furyl)thiophene-2-carboxylic acid

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02056
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H6O3S/c10-9(11)8-4-3-7(13-8)6-2-1-5-12-6/h1-5H,(H,10,11)
	Note 1	15?18
	Note 2	16?17

Sample description:

Compound	Type	Concentration
5-(2-Furyl)thiophene-2-carboxylic acid	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

	14	15	16	17	18
14	6.58	3.521	0	0	1.862
15	0	6.785	0	0	0
16	0	0	7.501	4.016	0
17	0	0	0	7.305	0
18	0	0	0	0	7.566

Spectra

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

PPM	Amplitude	Peak Type
6.5762	0.538745	standard
6.57914	0.629844	standard
6.58172	0.649934	standard
6.58463	0.565025	standard
6.78169	0.898742	standard
6.78748	0.855444	standard
7.30182	0.836487	standard
7.30852	0.888977	standard
7.49781	0.891172	standard
7.50441	0.839	standard
7.56441	1.00017	standard
7.56724	1.00008	standard
6.5101	0.261125	standard
6.59458	0.530866	standard
6.63474	0.55447	standard
6.74978	0.822513	standard
6.83635	0.404126	standard
7.24395	0.365258	standard
7.34349	0.862572	standard
7.46345	0.91707	standard
7.55242	1.0	standard
6.53469	0.291595	standard
6.5665	0.372962	standard
6.59076	0.496183	standard
6.61864	0.482593	standard
6.75951	0.744519	standard
6.81739	0.4586	standard
7.26667	0.425204	standard
7.33306	0.767451	standard
7.47334	0.7986	standard
7.5483	1.0	standard
7.57817	0.750707	standard
6.5466	0.390717	standard
6.56965	0.489132	standard
6.58863	0.607156	standard
6.60991	0.571797	standard
6.765	0.893489	standard
6.80849	0.619289	standard
7.27729	0.582799	standard
7.32709	0.912374	standard
7.4793	0.938146	standard
7.53094	0.770352	standard
7.55489	1.0	standard
7.57575	0.904105	standard
6.55059	0.416929	standard
6.57086	0.517581	standard
6.58783	0.626948	standard
6.60689	0.584139	standard
6.76698	0.916593	standard
6.80563	0.661187	standard
7.28062	0.625285	standard
7.32491	0.932646	standard
7.48136	0.95507	standard
7.52637	0.746923	standard
7.55645	1.00001	standard
7.57474	0.93345	standard
6.55354	0.443977	standard
6.57207	0.540281	standard
6.58714	0.649706	standard
6.60439	0.589145	standard
6.76856	0.936082	standard
6.80334	0.698333	standard
7.28336	0.663603	standard
7.32323	0.950627	standard
7.48313	0.970289	standard
7.52334	0.75001	standard
7.55751	1.0	standard
7.57396	0.970021	standard
6.5674	0.504032	standard
6.57633	0.598359	standard
6.58404	0.65603	standard
6.59282	0.578964	standard
6.77619	0.924473	standard
6.79359	0.797349	standard
7.29474	0.771273	standard
7.31473	0.925029	standard
7.4916	0.932002	standard
7.5115	0.78481	standard
7.56175	1.0	standard
7.56994	0.99734	standard
6.57179	0.518712	standard
6.57771	0.610884	standard
6.58286	0.648713	standard
6.58878	0.567195	standard
6.77884	0.90702	standard
6.79051	0.821617	standard
7.29837	0.800326	standard
7.31167	0.903604	standard
7.49465	0.906825	standard
7.50795	0.805389	standard
7.56312	1.00005	standard
7.56853	0.999285	standard
6.57394	0.525745	standard
6.57842	0.618094	standard
6.58229	0.647834	standard
6.5867	0.564689	standard
6.78032	0.902835	standard
6.78894	0.83851	standard
7.30015	0.817773	standard
7.31009	0.895721	standard
7.49613	0.89679	standard
7.50618	0.819522	standard
7.56382	1.00008	standard
7.56794	0.999761	standard
6.57524	0.53021	standard
6.57889	0.62579	standard
6.58189	0.649227	standard
6.58549	0.561383	standard
6.7811	0.899218	standard
6.78806	0.847453	standard
7.30113	0.82871	standard
7.30911	0.89138	standard
7.49712	0.892644	standard
7.50509	0.830365	standard
7.56415	1.00002	standard
7.5675	0.999859	standard
6.5762	0.538746	standard
6.57914	0.629847	standard
6.58172	0.649937	standard
6.58463	0.565027	standard
6.78169	0.898739	standard
6.78748	0.855441	standard
7.30182	0.836483	standard
7.30852	0.888974	standard
7.49781	0.891169	standard
7.50441	0.838997	standard
7.56441	1.00017	standard
7.56724	1.00008	standard
6.57675	0.528229	standard
6.57932	0.618298	standard
6.58153	0.635114	standard
6.58408	0.550274	standard
6.78208	0.879877	standard
6.78709	0.843325	standard
7.30231	0.826725	standard
7.30802	0.870953	standard
7.4982	0.871612	standard
7.50391	0.827525	standard
7.56471	1.00026	standard
7.56695	1.0002	standard
6.57704	0.536807	standard
6.57942	0.630188	standard
6.58143	0.645856	standard
6.58379	0.557595	standard
6.78228	0.889099	standard
6.78689	0.8547	standard
7.30251	0.836931	standard
7.30783	0.878625	standard
7.4984	0.879207	standard
7.50372	0.837628	standard
7.56478	1.00082	standard
7.56697	1.00077	standard
6.57723	0.544301	standard
6.5794	0.633156	standard
6.58133	0.643851	standard
6.58361	0.555418	standard
6.78238	0.894527	standard
6.78669	0.862054	standard
7.3027	0.843532	standard
7.30773	0.882936	standard
7.4986	0.88521	standard
7.50352	0.845994	standard
7.56477	1.00039	standard
7.56689	1.00035	standard
6.5776	0.538849	standard
6.5796	0.632033	standard
6.58122	0.632036	standard
6.58322	0.538851	standard
6.78257	0.858059	standard
6.7865	0.858057	standard
7.303	0.82931	standard
7.30743	0.863602	standard
7.49879	0.864008	standard
7.50322	0.82978	standard
7.56497	1.00069	standard
7.56668	1.00067	standard
6.57768	0.545028	standard
6.57958	0.631209	standard
6.58124	0.63121	standard
6.58314	0.54503	standard
6.78267	0.872477	standard
6.7864	0.872476	standard
7.3031	0.84367	standard
7.30733	0.87675	standard
7.49899	0.879211	standard
7.50313	0.846281	standard
7.56495	1.00011	standard
7.56671	1.00008	standard
6.57788	0.538165	standard
6.5797	0.633572	standard
6.58112	0.633573	standard
6.58295	0.538166	standard
6.78277	0.857848	standard
6.7863	0.857847	standard
7.3032	0.829715	standard
7.30724	0.860617	standard
7.49909	0.863093	standard
7.50303	0.83233	standard
7.56506	1.00036	standard
7.5666	1.00034	standard
6.57843	0.533253	standard
6.57987	0.622833	standard
6.58107	0.629898	standard
6.58237	0.546846	standard
6.78316	0.859759	standard
6.78591	0.859759	standard
7.30369	0.849744	standard
7.30674	0.849745	standard
7.49948	0.849945	standard
7.50253	0.849965	standard
7.56523	1.00003	standard
7.56643	1.00002	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

5-(2-Furyl)thiophene-2-carboxylic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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