4-Hydroxy-2,5-dimethylfuran-3-one

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00808
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3/t3-/m1/s1
	Note 1	5-bond coupling 16-13,14,15

Sample description:

Compound	Type	Concentration
4-hydroxy-2,5-dimethylfuran-3-one	solute	100mM
Chloroform-d	solvent	100.0%
TMS	reference	0.05%

Show/Hide Spin System Matrix

Spin System Matrix

	10	11	12	13	14	15	16
10	1.45	-12.4	-12.4	0	0	0	7.17
11	0	1.45	-12.4	0	0	0	7.17
12	0	0	1.45	0	0	0	7.17
13	0	0	0	2.26	-12.4	-12.4	1.089
14	0	0	0	0	2.26	-12.4	1.089
15	0	0	0	0	0	2.26	1.089
16	0	0	0	0	0	0	4.488

Spectra

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

PPM	Amplitude	Peak Type
1.44263	0.894182	standard
1.45696	0.893657	standard
2.25939	1.00128	standard
2.26151	1.00134	standard
4.46301	0.0144768	standard
4.46509	0.0335041	standard
4.46722	0.0337624	standard
4.46931	0.0153131	standard
4.47733	0.0421691	standard
4.4794	0.0974175	standard
4.48154	0.0986047	standard
4.48361	0.042814	standard
4.49171	0.0425514	standard
4.49378	0.0982263	standard
4.49592	0.0981251	standard
4.49799	0.0419294	standard
4.50605	0.0152829	standard
4.50813	0.0335976	standard
4.51027	0.0334817	standard
4.51234	0.0144688	standard
1.3579	0.739249	standard
1.53655	0.856608	standard
2.24714	0.998708	standard
2.27351	1.00001	standard
4.18838	0.0172272	standard
4.21413	0.039458	standard
4.24075	0.0404049	standard
4.26669	0.018083	standard
4.38792	0.0824783	standard
4.41338	0.0910301	standard
4.56726	0.0756057	standard
4.59281	0.082019	standard
4.72488	0.0130282	standard
4.75087	0.0283207	standard
4.77743	0.0281921	standard
4.80324	0.0122711	standard
1.38895	0.810327	standard
1.50831	0.878687	standard
2.25158	1.00004	standard
2.26918	0.999157	standard
4.28601	0.0161311	standard
4.30329	0.036928	standard
4.32104	0.037345	standard
4.33833	0.0170001	standard
4.42127	0.0852979	standard
4.43852	0.0878884	standard
4.54076	0.0832432	standard
4.55801	0.0859832	standard
4.64405	0.0137332	standard
4.66149	0.0301879	standard
4.67917	0.0299518	standard
4.69648	0.012943	standard
1.40437	0.847822	standard
1.49394	0.885819	standard
2.25378	0.999477	standard
2.26699	1.0	standard
4.33559	0.0155423	standard
4.34863	0.0350822	standard
4.36195	0.0354573	standard
4.37501	0.016398	standard
4.43782	0.0884412	standard
4.45081	0.0901142	standard
4.46289	0.042412	standard
4.52746	0.0898042	standard
4.54052	0.0907687	standard
4.60439	0.0143452	standard
4.61738	0.0323839	standard
4.63069	0.0322653	standard
4.64351	0.013576	standard
1.40947	0.857505	standard
1.48908	0.887542	standard
2.25452	0.999328	standard
2.26625	1.00011	standard
4.35226	0.0152973	standard
4.36386	0.0341369	standard
4.37571	0.0344024	standard
4.38729	0.016168	standard
4.44325	0.0904921	standard
4.45487	0.0913916	standard
4.46569	0.0422294	standard
4.52291	0.0908909	standard
4.53455	0.0918568	standard
4.54537	0.0410784	standard
4.59122	0.014506	standard
4.60279	0.0330858	standard
4.61463	0.03285	standard
4.62604	0.013726	standard
1.41356	0.865173	standard
1.4852	0.887175	standard
2.25513	1.00006	standard
2.26567	0.999439	standard
4.36568	0.015173	standard
4.37604	0.0335341	standard
4.38674	0.0337848	standard
4.39719	0.0159726	standard
4.43813	0.0406746	standard
4.44757	0.0903381	standard
4.45809	0.0913191	standard
4.46804	0.041755	standard
4.50983	0.0407353	standard
4.51934	0.0930208	standard
4.52985	0.0940388	standard
4.53961	0.0416249	standard
4.58075	0.0147007	standard
4.59107	0.0336068	standard
4.60175	0.0333432	standard
4.61204	0.0138492	standard
1.43175	0.890649	standard
1.46765	0.891122	standard
2.25775	0.999034	standard
2.26305	1.0001	standard
4.42631	0.0144434	standard
4.4315	0.0334387	standard
4.43684	0.0336938	standard
4.44206	0.0152711	standard
4.46222	0.0408124	standard
4.46733	0.0964753	standard
4.47265	0.0960964	standard
4.47778	0.0413734	standard
4.49804	0.042604	standard
4.50321	0.0963595	standard
4.50854	0.0965838	standard
4.5137	0.0421789	standard
4.53379	0.0152852	standard
4.53901	0.0337021	standard
4.54435	0.0334434	standard
4.54954	0.0144473	standard
1.4378	0.895878	standard
1.4617	0.896398	standard
2.25862	1.00048	standard
2.26218	1.00112	standard
4.44663	0.0144167	standard
4.45013	0.033489	standard
4.45372	0.0337949	standard
4.45712	0.0154622	standard
4.47054	0.041995	standard
4.47403	0.0978729	standard
4.4776	0.0985662	standard
4.481	0.0430352	standard
4.49444	0.0423914	standard
4.49793	0.0970682	standard
4.50149	0.0983978	standard
4.5049	0.0424002	standard
4.51832	0.0152615	standard
4.52183	0.0338095	standard
4.52536	0.0332251	standard
4.52882	0.0144602	standard
1.4408	0.893321	standard
1.45875	0.893361	standard
2.2591	1.00145	standard
2.2617	1.00086	standard
4.45691	0.0145512	standard
4.45944	0.033319	standard
4.46216	0.0335819	standard
4.46471	0.015374	standard
4.47483	0.0422626	standard
4.47738	0.0976679	standard
4.48008	0.0975728	standard
4.48261	0.0429744	standard
4.49273	0.0428112	standard
4.49531	0.0973665	standard
4.498	0.0983246	standard
4.50056	0.0421932	standard
4.51064	0.0153035	standard
4.51323	0.0335667	standard
4.51592	0.0333929	standard
4.51845	0.0145641	standard
1.44263	0.894847	standard
1.45696	0.895185	standard
2.25939	1.00134	standard
2.26151	1.0006	standard
4.46301	0.0144658	standard
4.46509	0.033482	standard
4.46722	0.0337405	standard
4.46931	0.0153032	standard
4.47733	0.0422139	standard
4.4794	0.0979355	standard
4.48154	0.0986422	standard
4.48361	0.042802	standard
4.49171	0.0426764	standard
4.49378	0.0978249	standard
4.49592	0.0975019	standard
4.49799	0.04205	standard
4.50605	0.0152892	standard
4.50813	0.0337325	standard
4.51027	0.0334771	standard
4.51234	0.0144617	standard
1.44382	0.898746	standard
1.45575	0.904166	standard
2.25948	1.00113	standard
2.26132	1.00002	standard
4.46717	0.0147391	standard
4.46885	0.0338758	standard
4.4706	0.0341298	standard
4.4723	0.0155572	standard
4.47906	0.0426983	standard
4.48079	0.0990481	standard
4.48253	0.0993963	standard
4.4843	0.0428405	standard
4.49099	0.0426054	standard
4.49276	0.0990991	standard
4.49453	0.0982165	standard
4.49622	0.0428686	standard
4.50296	0.0155098	standard
4.50465	0.0338022	standard
4.50651	0.033532	standard
4.50819	0.0146752	standard
1.44467	0.884461	standard
1.45493	0.884479	standard
2.25968	1.00172	standard
2.26112	1.00136	standard
4.47002	0.0141795	standard
4.47153	0.0330575	standard
4.47308	0.0334249	standard
4.47448	0.0154995	standard
4.48027	0.041772	standard
4.48174	0.0968474	standard
4.4833	0.097703	standard
4.48473	0.0428123	standard
4.49056	0.043083	standard
4.49199	0.0975449	standard
4.49351	0.0972468	standard
4.49503	0.041516	standard
4.50076	0.0150645	standard
4.50228	0.0336927	standard
4.50373	0.0334504	standard
4.50524	0.0142413	standard
1.44504	0.901216	standard
1.45456	0.901467	standard
2.25968	1.00115	standard
2.26112	1.00123	standard
4.4712	0.0143933	standard
4.47262	0.0338874	standard
4.47397	0.0341315	standard
4.4754	0.0152301	standard
4.48076	0.0422599	standard
4.48214	0.0983686	standard
4.4836	0.09892	standard
4.48493	0.0433077	standard
4.49035	0.0435584	standard
4.49169	0.0982659	standard
4.49312	0.0989028	standard
4.49454	0.0419996	standard
4.49986	0.0152372	standard
4.50128	0.0341365	standard
4.50264	0.0338894	standard
4.50405	0.0143953	standard
1.44534	0.888177	standard
1.45426	0.888575	standard
2.25978	1.00139	standard
2.26102	1.00183	standard
4.47219	0.0141574	standard
4.47351	0.0330165	standard
4.47487	0.033277	standard
4.4762	0.0150009	standard
4.48123	0.0425204	standard
4.48247	0.0963543	standard
4.48379	0.0980719	standard
4.48512	0.0420679	standard
4.49014	0.0420928	standard
4.49146	0.0981034	standard
4.49275	0.0973941	standard
4.49408	0.0414831	standard
4.49906	0.0150031	standard
4.50039	0.033278	standard
4.50175	0.0330174	standard
4.50307	0.0141574	standard
1.44583	0.897997	standard
1.45377	0.89909	standard
2.25985	0.992194	standard
2.26103	1.0014	standard
4.47398	0.0146383	standard
4.4751	0.0336847	standard
4.47626	0.0339366	standard
4.47738	0.0154468	standard
4.48191	0.0426508	standard
4.48303	0.098066	standard
4.48422	0.0964068	standard
4.48543	0.0419497	standard
4.48988	0.0429885	standard
4.49099	0.0971279	standard
4.49223	0.0978941	standard
4.49335	0.0426313	standard
4.49787	0.0154468	standard
4.499	0.0339366	standard
4.50016	0.0336857	standard
4.50128	0.0146393	standard
1.44603	0.888498	standard
1.45357	0.888697	standard
2.25987	1.00183	standard
2.26092	1.00159	standard
4.47465	0.0140785	standard
4.47579	0.0334258	standard
4.47685	0.0336657	standard
4.478	0.0149142	standard
4.48219	0.041125	standard
4.48333	0.0976917	standard
4.48439	0.0985555	standard
4.48553	0.0417093	standard
4.48973	0.0416804	standard
4.49087	0.098288	standard
4.49193	0.0971318	standard
4.49307	0.0410538	standard
4.49726	0.0148829	standard
4.49841	0.033434	standard
4.49947	0.033394	standard
4.5006	0.0140689	standard
1.44623	0.897772	standard
1.45337	0.898903	standard
2.25987	1.00142	standard
2.26093	1.00098	standard
4.47536	0.0145234	standard
4.47639	0.0339593	standard
4.47738	0.0338392	standard
4.47838	0.0155792	standard
4.48249	0.0422455	standard
4.48352	0.0983126	standard
4.48459	0.0988216	standard
4.48562	0.0428172	standard
4.48963	0.0427683	standard
4.49067	0.0983729	standard
4.49173	0.098657	standard
4.49276	0.0422896	standard
4.49677	0.0152931	standard
4.49781	0.0337817	standard
4.49887	0.0335216	standard
4.4999	0.0144518	standard
1.44653	0.896957	standard
1.45307	0.896382	standard
2.25997	1.00045	standard
2.26093	1.00145	standard
4.47644	0.0144198	standard
4.47737	0.033487	standard
4.47834	0.033746	standard
4.47929	0.0152545	standard
4.48301	0.0439904	standard
4.48385	0.0972474	standard
4.48482	0.0966727	standard
4.48576	0.0425358	standard
4.48943	0.042588	standard
4.49037	0.097827	standard
4.49134	0.0975253	standard
4.49228	0.0420469	standard
4.49597	0.0152182	standard
4.49691	0.0336851	standard
4.49788	0.0334698	standard
4.49882	0.014409	standard
1.44702	0.908348	standard
1.45258	0.907272	standard
2.25996	1.00022	standard
2.26083	1.0011	standard
4.4781	0.0142427	standard
4.47896	0.0341403	standard
4.47973	0.0343852	standard
4.4806	0.015125	standard
4.48369	0.0438738	standard
4.48441	0.0994049	standard
4.48529	0.0992478	standard
4.48602	0.0443291	standard
4.48916	0.04213	standard
4.48997	0.0993579	standard
4.49077	0.097015	standard
4.4916	0.0423747	standard
4.49466	0.015101	standard
4.49553	0.0343572	standard
4.4963	0.0343425	standard
4.49702	0.0151001	standard

View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Hydroxy-2,5-dimethylfuran-3-one

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help