2-Furoic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00664
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
	Note 1	10?11

Sample description:

Compound	Type	Concentration
2-Furoic acid	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	9	10	11
9	6.544	3.481	2.08
10	0	6.992	0.953
11	0	0	7.587

Spectra

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

PPM	Amplitude	Peak Type
6.53855	0.640691	standard
6.54277	0.764562	standard
6.54525	0.764563	standard
6.54947	0.640692	standard
6.98878	0.854306	standard
6.99479	0.854306	standard
7.58544	1.00007	standard
7.58777	1.00007	standard
-0.972381	2.3125e-05	standard
6.4714	0.509993	standard
6.5246	0.678652	standard
6.55619	0.805333	standard
6.60746	0.770574	standard
6.95952	0.980375	standard
7.03222	0.695789	standard
7.57341	1.0	standard
7.59981	0.969057	standard
-0.932508	1.0125e-05	standard
6.49653	0.550076	standard
6.53187	0.707062	standard
6.55288	0.792211	standard
6.58743	0.725083	standard
6.96908	0.93763	standard
7.01831	0.745338	standard
7.5774	1.0	standard
7.59582	0.97801	standard
-0.948477	6.125e-06	standard
6.50877	0.571809	standard
6.53531	0.72223	standard
6.551	0.787083	standard
6.57698	0.704414	standard
6.97435	0.915555	standard
7.01105	0.774112	standard
7.57954	1.0	standard
7.59361	0.978266	standard
-0.974464	5.125e-06	standard
6.51276	0.576559	standard
6.53633	0.724231	standard
6.55024	0.780909	standard
6.57347	0.693459	standard
6.97602	0.898699	standard
7.00878	0.777118	standard
7.58053	1.0	standard
7.59283	0.979999	standard
-0.943418	4.125e-06	standard
6.51595	0.591657	standard
6.53725	0.722834	standard
6.54972	0.788367	standard
6.57063	0.689275	standard
6.97737	0.897563	standard
7.00717	0.787111	standard
7.58105	1.00001	standard
7.59241	0.992477	standard
-0.600928	1.125e-06	standard
6.53017	0.616484	standard
6.54075	0.741965	standard
6.54707	0.774849	standard
6.55756	0.660152	standard
6.98443	0.875982	standard
6.99929	0.820258	standard
7.58394	0.995918	standard
7.58942	1.0	standard
6.53485	0.626439	standard
6.5419	0.752372	standard
6.54607	0.774283	standard
6.55307	0.65567	standard
6.9868	0.869852	standard
6.99675	0.832501	standard
7.58475	1.00001	standard
7.58856	1.00001	standard
6.53719	0.645483	standard
6.54239	0.763717	standard
6.54563	0.763718	standard
6.55083	0.645485	standard
6.98809	0.856827	standard
6.99548	0.856826	standard
7.58514	1.00008	standard
7.58808	1.00008	standard
6.53855	0.640753	standard
6.54277	0.764589	standard
6.54525	0.76459	standard
6.54947	0.640754	standard
6.98878	0.854326	standard
6.99479	0.854326	standard
7.58544	1.00007	standard
7.58777	1.00007	standard
6.53953	0.641532	standard
6.54305	0.768669	standard
6.54507	0.76867	standard
6.54859	0.641533	standard
6.98927	0.852299	standard
6.9942	0.852299	standard
7.58566	1.00001	standard
7.58756	1.00001	standard
6.54011	0.638284	standard
6.54313	0.761718	standard
6.54489	0.761718	standard
6.54791	0.638285	standard
6.98964	0.841278	standard
6.99383	0.841278	standard
7.5857	1.00028	standard
7.58751	1.00028	standard
6.5404	0.641175	standard
6.54321	0.761453	standard
6.5449	0.761454	standard
6.54771	0.641175	standard
6.98975	0.84629	standard
6.99372	0.84629	standard
7.58587	1.00002	standard
7.58734	1.00002	standard
6.5406	0.64716	standard
6.54333	0.781581	standard
6.5448	0.784368	standard
6.54742	0.653196	standard
6.98985	0.863847	standard
6.99362	0.863847	standard
7.58583	1.00037	standard
7.58739	1.00037	standard
6.54099	0.632358	standard
6.54342	0.764476	standard
6.5447	0.764477	standard
6.54713	0.632358	standard
6.99011	0.835267	standard
6.99336	0.835267	standard
7.58591	1.00074	standard
7.58725	0.980313	standard
6.54118	0.642588	standard
6.54339	0.762839	standard
6.54473	0.762839	standard
6.54693	0.642588	standard
6.99019	0.85569	standard
6.99338	0.85569	standard
7.58609	0.981255	standard
7.58727	1.0001	standard
6.54128	0.642402	standard
6.54339	0.766446	standard
6.54462	0.766446	standard
6.54674	0.642402	standard
6.99016	0.874398	standard
6.99332	0.874398	standard
7.58609	1.0003	standard
7.58713	1.0003	standard
6.54157	0.634905	standard
6.54348	0.75269	standard
6.54464	0.75269	standard
6.54654	0.634905	standard
6.99045	0.833764	standard
6.9932	0.873318	standard
7.586	1.00077	standard
7.58721	1.00077	standard
6.54196	0.63658	standard
6.54357	0.754112	standard
6.54455	0.754112	standard
6.54615	0.63658	standard
6.99052	0.861163	standard
6.99295	0.861163	standard
7.58613	1.00055	standard
7.58708	1.00055	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Furoic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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