5-(2-Furyl)cyclohexane-1,3-dione

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.10193
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H10O3/c11-8-4-7(5-9(12)6-8)10-2-1-3-13-10/h1-3,7H,4-6H2
	Note 1	21,22 missing (D exchange?)
	Note 2	14?15?16
	Note 3	17?18
	Note 4	19?20

Sample description:

Compound	Type	Concentration
5-(2-Furyl)cyclohexane-1,3-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

	14	15	16	17	18	19	20	21	22	23
14	6.396	2.795	1.615	0	0	0	0	0	0	0
15	0	6.163	1.553	0	0	0	0	0	0	0
16	0	0	7.435	0	0	0	0	0	0	0
17	0	0	0	2.541	-17.02	0	0	0	0	9.471
18	0	0	0	0	2.623	0	0	0	0	4.882
19	0	0	0	0	0	2.541	-17.02	0	0	9.471
20	0	0	0	0	0	0	2.623	0	0	4.882
21	0	0	0	0	0	0	0	3.37	14.99	0
22	0	0	0	0	0	0	0	0	3.396	0
23	0	0	0	0	0	0	0	0	0	3.484

Spectra

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

PPM	Amplitude	Peak Type
2.51659	0.401783	standard
2.53218	0.401487	standard
2.54493	0.77076	standard
2.56053	0.786634	standard
2.60707	0.790236	standard
2.61536	0.805856	standard
2.6354	0.418168	standard
2.6437	0.399649	standard
3.3522	0.183008	standard
3.37719	0.999938	standard
3.38819	1.00001	standard
3.41319	0.183512	standard
3.46064	0.0835523	standard
3.46891	0.162611	standard
3.47643	0.221334	standard
3.48451	0.310879	standard
3.49253	0.219867	standard
3.50006	0.161695	standard
3.50838	0.0827147	standard
6.16035	0.432633	standard
6.16275	0.518569	standard
6.16425	0.521483	standard
6.1666	0.434084	standard
6.39329	0.427939	standard
6.39592	0.528297	standard
6.39711	0.527753	standard
6.39973	0.42285	standard
7.4355	0.737301	standard
2.50246	0.474262	standard
2.65872	1.0	standard
2.92252	0.034898	standard
3.17936	0.0813552	standard
3.38262	0.960014	standard
3.51749	0.130477	standard
3.59981	0.0493141	standard
3.67594	0.063968	standard
3.74095	0.0324261	standard
3.87109	0.0197981	standard
6.17426	0.235943	standard
6.20752	0.221646	standard
6.35114	0.21118	standard
6.38675	0.241546	standard
7.43584	0.294007	standard
2.21854	0.0137083	standard
2.51094	0.433704	standard
2.53327	0.472582	standard
2.63648	0.992769	standard
2.81639	0.03207	standard
3.26724	0.0722346	standard
3.38242	1.0	standard
3.46636	0.097979	standard
3.49934	0.132452	standard
3.60398	0.0656521	standard
3.73714	0.022856	standard
6.17105	0.224847	standard
6.19349	0.202467	standard
6.36562	0.194764	standard
6.38969	0.228424	standard
6.43009	0.14801	standard
7.43567	0.295559	standard
2.30685	0.025792	standard
2.41325	0.0177521	standard
2.52095	0.424522	standard
2.55055	0.465788	standard
2.62404	0.980544	standard
2.76284	0.037698	standard
3.31818	0.081247	standard
3.383	1.00001	standard
3.4677	0.0810491	standard
3.49338	0.13311	standard
3.56972	0.067372	standard
3.58811	0.0544581	standard
3.67172	0.0252905	standard
6.16921	0.226693	standard
6.18622	0.197658	standard
6.37305	0.192534	standard
6.39136	0.227045	standard
6.4213	0.155537	standard
7.4357	0.299341	standard
2.33558	0.0312615	standard
2.42956	0.023372	standard
2.52527	0.43742	standard
2.55641	0.47858	standard
2.61967	0.970345	standard
2.74515	0.0426901	standard
2.81044	0.011329	standard
3.38278	1.00001	standard
3.4672	0.0781244	standard
3.49174	0.137762	standard
3.55862	0.0702391	standard
3.57918	0.0567904	standard
3.6502	0.0270494	standard
6.16857	0.23372	standard
6.18371	0.202628	standard
6.37543	0.199486	standard
6.39195	0.234695	standard
6.41843	0.163652	standard
7.43564	0.313174	standard
2.35838	0.0362453	standard
2.4429	0.0299345	standard
2.52883	0.442528	standard
2.56119	0.482656	standard
2.6161	0.909482	standard
2.73099	0.047712	standard
2.78976	0.0198703	standard
3.38268	1.00002	standard
3.4671	0.0748945	standard
3.49043	0.140339	standard
3.54992	0.0717441	standard
3.57122	0.0587221	standard
3.63308	0.02819	standard
6.16804	0.237151	standard
6.18181	0.204519	standard
6.37748	0.201474	standard
6.39242	0.238119	standard
6.41629	0.168557	standard
7.4356	0.319562	standard
2.45759	0.0957323	standard
2.50196	0.0855141	standard
2.5427	0.4874	standard
2.58593	1.00006	standard
2.6121	0.574466	standard
2.6698	0.10737	standard
2.69716	0.0757332	standard
3.30568	0.021874	standard
3.38265	0.975272	standard
3.41371	0.0776625	standard
3.44166	0.101838	standard
3.45897	0.110898	standard
3.46789	0.078142	standard
3.48588	0.163522	standard
3.50298	0.0673887	standard
3.51311	0.0901383	standard
3.5299	0.077541	standard
3.55741	0.037818	standard
6.15408	0.213808	standard
6.16178	0.264474	standard
6.16585	0.275478	standard
6.17275	0.233639	standard
6.3868	0.229089	standard
6.39458	0.278157	standard
6.4062	0.21077	standard
7.43555	0.381139	standard
2.48833	0.199955	standard
2.5187	0.191546	standard
2.54506	0.658474	standard
2.57542	0.738117	standard
2.59475	0.703446	standard
2.61215	0.734388	standard
2.65146	0.215154	standard
2.66888	0.18216	standard
3.32961	0.0554976	standard
3.37981	0.999953	standard
3.38548	1.00011	standard
3.43659	0.114825	standard
3.4547	0.131279	standard
3.46797	0.144949	standard
3.485	0.233806	standard
3.50212	0.142824	standard
3.51528	0.117839	standard
3.53275	0.0590765	standard
6.15728	0.315845	standard
6.16228	0.389663	standard
6.1649	0.398878	standard
6.16978	0.331959	standard
6.39001	0.329334	standard
6.39512	0.399918	standard
6.40294	0.310312	standard
7.4355	0.554838	standard
2.50287	0.287041	standard
2.52598	0.279884	standard
2.54541	0.730395	standard
2.5685	0.771523	standard
2.60053	0.757419	standard
2.61324	0.782766	standard
2.64307	0.301859	standard
2.65578	0.273627	standard
3.3412	0.0967321	standard
3.37864	1.00008	standard
3.38665	1.0002	standard
3.42419	0.0989057	standard
3.44884	0.0783569	standard
3.46163	0.145382	standard
3.47238	0.177712	standard
3.48471	0.271487	standard
3.49711	0.177235	standard
3.50778	0.144352	standard
3.52056	0.0698242	standard
6.15875	0.36995	standard
6.16235	0.449262	standard
6.16469	0.459157	standard
6.16817	0.386819	standard
6.39157	0.379385	standard
6.39552	0.46461	standard
6.39724	0.457822	standard
6.40126	0.367061	standard
7.4355	0.645967	standard
2.51118	0.351486	standard
2.52981	0.348217	standard
2.54523	0.756963	standard
2.56385	0.781507	standard
2.60432	0.777928	standard
2.61438	0.798438	standard
2.63836	0.366579	standard
2.64844	0.343951	standard
3.34783	0.139831	standard
3.3779	0.999973	standard
3.38749	1.00007	standard
3.41745	0.140774	standard
3.45588	0.0810786	standard
3.46599	0.154778	standard
3.47488	0.204372	standard
3.48461	0.294701	standard
3.49431	0.202554	standard
3.50312	0.154879	standard
3.51323	0.0783833	standard
6.15962	0.398439	standard
6.16272	0.490509	standard
6.16443	0.500245	standard
6.16719	0.419278	standard
6.39254	0.407998	standard
6.39574	0.501893	standard
6.39715	0.496468	standard
6.40031	0.399372	standard
7.4355	0.699395	standard
2.51659	0.401779	standard
2.53218	0.401483	standard
2.54493	0.77076	standard
2.56053	0.786634	standard
2.60707	0.790237	standard
2.61536	0.805857	standard
2.6354	0.418164	standard
2.6437	0.399645	standard
3.3522	0.183004	standard
3.37719	0.999938	standard
3.38819	1.00001	standard
3.41319	0.183508	standard
3.46064	0.0835523	standard
3.46891	0.162611	standard
3.47643	0.221335	standard
3.48451	0.310878	standard
3.49253	0.219867	standard
3.50006	0.161695	standard
3.50838	0.0827147	standard
6.16035	0.432635	standard
6.16275	0.518572	standard
6.16425	0.521486	standard
6.1666	0.434087	standard
6.39329	0.427941	standard
6.39592	0.528301	standard
6.39711	0.527757	standard
6.39973	0.422853	standard
7.4355	0.737302	standard
2.52034	0.445056	standard
2.53375	0.445221	standard
2.54465	0.781772	standard
2.55806	0.790954	standard
2.60905	0.799695	standard
2.61615	0.813231	standard
2.63337	0.461248	standard
2.64044	0.445879	standard
3.35517	0.224741	standard
3.37659	0.999941	standard
3.38879	1.0	standard
3.41021	0.225064	standard
3.46401	0.0868772	standard
3.47104	0.169229	standard
3.47761	0.233865	standard
3.48441	0.324448	standard
3.49131	0.234889	standard
3.49783	0.168904	standard
3.50491	0.0863251	standard
6.16082	0.455115	standard
6.16277	0.545485	standard
6.16405	0.542712	standard
6.16623	0.445467	standard
6.39374	0.447375	standard
6.39597	0.553183	standard
6.39697	0.553183	standard
6.3992	0.447373	standard
7.4355	0.770806	standard
2.52181	0.463949	standard
2.53434	0.4649	standard
2.54449	0.787792	standard
2.55704	0.793027	standard
2.60991	0.804914	standard
2.61649	0.816871	standard
2.63259	0.48047	standard
2.63918	0.466007	standard
3.35636	0.244865	standard
3.3763	0.999953	standard
3.38899	1.0	standard
3.40902	0.24508	standard
3.46529	0.0882223	standard
3.47193	0.17232	standard
3.47806	0.24297	standard
3.48441	0.330512	standard
3.4908	0.242947	standard
3.49694	0.17188	standard
3.50352	0.0879521	standard
6.16094	0.458113	standard
6.16286	0.551871	standard
6.1641	0.551871	standard
6.16602	0.458115	standard
6.39388	0.452399	standard
6.39617	0.57333	standard
6.39677	0.57333	standard
6.39906	0.452397	standard
7.4355	0.790917	standard
2.5231	0.481257	standard
2.53486	0.483191	standard
2.54437	0.793369	standard
2.55612	0.797267	standard
2.61064	0.808741	standard
2.6168	0.820888	standard
2.63191	0.498675	standard
2.63807	0.484993	standard
3.35735	0.264355	standard
3.3761	0.999949	standard
3.38929	1.0	standard
3.40803	0.264581	standard
3.46648	0.0897378	standard
3.47267	0.174958	standard
3.47845	0.247025	standard
3.48441	0.336328	standard
3.49041	0.245773	standard
3.49614	0.174883	standard
3.50233	0.0894353	standard
6.1611	0.46521	standard
6.16303	0.572679	standard
6.16393	0.57268	standard
6.16586	0.465212	standard
6.39409	0.465212	standard
6.39602	0.57268	standard
6.39692	0.57268	standard
6.39885	0.465211	standard
7.4355	0.801041	standard
2.52522	0.511798	standard
2.53569	0.517148	standard
2.54412	0.804004	standard
2.5546	0.802916	standard
2.61187	0.818965	standard
2.61736	0.827428	standard
2.63081	0.530805	standard
2.63626	0.519687	standard
3.35894	0.301533	standard
3.3756	0.999956	standard
3.38968	1.0	standard
3.40635	0.3017	standard
3.46846	0.0925845	standard
3.47391	0.180563	standard
3.47907	0.254512	standard
3.48441	0.346848	standard
3.48974	0.254568	standard
3.49486	0.180278	standard
3.50035	0.0922464	standard
6.16144	0.488736	standard
6.16292	0.584304	standard
6.1639	0.580579	standard
6.16562	0.475438	standard
6.39434	0.47806	standard
6.39613	0.595229	standard
6.39681	0.595229	standard
6.3986	0.478059	standard
7.4355	0.823473	standard
2.5261	0.526322	standard
2.53602	0.531375	standard
2.54402	0.808659	standard
2.55394	0.808191	standard
2.61242	0.821826	standard
2.61761	0.833127	standard
2.63033	0.545523	standard
2.63551	0.533927	standard
3.35963	0.319183	standard
3.3754	0.999958	standard
3.38998	1.0	standard
3.40575	0.319329	standard
3.46925	0.0936284	standard
3.4745	0.183305	standard
3.47935	0.261099	standard
3.48441	0.35186	standard
3.48945	0.256978	standard
3.49431	0.18317	standard
3.49946	0.0937349	standard
6.16143	0.483262	standard
6.16306	0.591536	standard
6.16391	0.591537	standard
6.16553	0.483263	standard
6.39442	0.483263	standard
6.39604	0.591537	standard
6.39689	0.591537	standard
6.39852	0.483262	standard
7.4355	0.836237	standard
2.52686	0.541049	standard
2.53631	0.545466	standard
2.54392	0.812885	standard
2.55334	0.811951	standard
2.61292	0.826202	standard
2.61781	0.837524	standard
2.62992	0.56022	standard
2.63486	0.548995	standard
3.36023	0.336167	standard
3.3752	0.999961	standard
3.39018	1.0	standard
3.40516	0.336296	standard
3.47005	0.0949842	standard
3.475	0.185906	standard
3.47958	0.264534	standard
3.48441	0.356568	standard
3.48917	0.263698	standard
3.49382	0.185608	standard
3.49867	0.0951209	standard
6.16297	0.599592	standard
6.16399	0.599592	standard
6.39447	0.482224	standard
6.39635	0.62101	standard
6.39659	0.62101	standard
6.39847	0.482223	standard
7.4355	0.850104	standard
2.53034	0.609346	standard
2.53758	0.61785	standard
2.5434	0.836076	standard
2.55067	0.833712	standard
2.6151	0.849622	standard
2.61888	0.857574	standard
2.62819	0.628091	standard
2.63197	0.620645	standard
3.36271	0.425297	standard
3.37421	0.999972	standard
3.39107	1.0	standard
3.40258	0.425367	standard
3.47332	0.101528	standard
3.47708	0.198213	standard
3.48068	0.286768	standard
3.48431	0.381044	standard
3.48804	0.28598	standard
3.49164	0.198054	standard
3.4954	0.101418	standard
6.1621	0.536276	standard
6.16324	0.660504	standard
6.16372	0.660504	standard
6.16486	0.536276	standard
6.39492	0.514172	standard
6.39625	0.647903	standard
6.39669	0.647903	standard
6.39802	0.514171	standard
7.4355	0.916294	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

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

5-(2-Furyl)cyclohexane-1,3-dione

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help