3A,6a-dimethylperhydropentalene-1,4-dione

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03899
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H14O2/c1-9-5-3-8(12)10(9,2)6-4-7(9)11/h3-6H2,1-2H3/t9-,10-/m1/s1
	Note 1
	Note 2	assume
	Note 3	23=25
	Note 4	26=24
	Note 5	19=21
	Note 6	20=22

Sample description:

Compound	Type	Concentration
3A,6a-dimethylperhydropentalene-1,4-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

	13	14	15	16	17	18	19	20	21	22	23	24	25	26
13	1.067	-14.0	-14.0	0	0	0	0	0	0	0	0	0	0	0
14	0	1.067	-14.0	0	0	0	0	0	0	0	0	0	0	0
15	0	0	1.067	0	0	0	0	0	0	0	0	0	0	0
16	0	0	0	1.067	-14.0	-14.0	0	0	0	0	0	0	0	0
17	0	0	0	0	1.067	-14.0	0	0	0	0	0	0	0	0
18	0	0	0	0	0	1.067	0	0	0	0	0	0	0	0
19	0	0	0	0	0	0	1.795	-14.0	0	0	8.05	8.05	0	0
20	0	0	0	0	0	0	0	1.795	0	0	8.05	8.05	0	0
21	0	0	0	0	0	0	0	0	2.308	14.91	0	0	8.05	8.05
22	0	0	0	0	0	0	0	0	0	2.411	0	0	8.05	8.05
23	0	0	0	0	0	0	0	0	0	0	1.768	13.0	0	0
24	0	0	0	0	0	0	0	0	0	0	0	1.931	0	0
25	0	0	0	0	0	0	0	0	0	0	0	0	1.795	-14.0
26	0	0	0	0	0	0	0	0	0	0	0	0	0	1.795

Spectra

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

PPM	Amplitude	Peak Type
1.06674	1.0	standard
1.77147	0.0396339	standard
1.78315	0.0458841	standard
1.78727	0.0484023	standard
1.79559	0.05547	standard
1.79869	0.052728	standard
1.80703	0.0533131	standard
1.81116	0.0535447	standard
1.82273	0.047684	standard
2.11128	0.0431121	standard
2.12275	0.0524567	standard
2.12709	0.0531837	standard
2.13547	0.049265	standard
2.13855	0.0593993	standard
2.14673	0.0473447	standard
2.15107	0.0459357	standard
2.16254	0.0444379	standard
2.35419	0.0351926	standard
2.36566	0.0364449	standard
2.36988	0.0373594	standard
2.38142	0.0349784	standard
2.3873	0.0601904	standard
2.39879	0.0597636	standard
2.40301	0.062071	standard
2.41448	0.0513021	standard
2.48511	0.056725	standard
2.49668	0.0625581	standard
2.5009	0.0590401	standard
2.5125	0.0550381	standard
2.51818	0.0385689	standard
2.5298	0.0379401	standard
2.53402	0.035952	standard
2.5456	0.0312947	standard
1.06674	1.0	standard
1.30077	0.0176141	standard
1.53376	0.0179951	standard
1.63394	0.0381681	standard
1.78009	0.061	standard
1.83038	0.066389	standard
1.86941	0.0714991	standard
1.9795	0.144431	standard
2.04591	0.091643	standard
2.16369	0.191666	standard
2.33285	0.21231	standard
2.37692	0.271984	standard
2.47276	0.132399	standard
2.55607	0.0787382	standard
2.62982	0.057776	standard
2.74036	0.0366123	standard
1.06674	1.0	standard
1.49022	0.0140893	standard
1.63488	0.029511	standard
1.7174	0.04621	standard
1.77012	0.0379651	standard
1.84032	0.0770481	standard
1.86571	0.0821871	standard
1.91171	0.059542	standard
1.97469	0.102086	standard
2.01724	0.087305	standard
2.06092	0.0893392	standard
2.15749	0.117637	standard
2.35642	0.302895	standard
2.4133	0.107687	standard
2.4657	0.121137	standard
2.49453	0.125201	standard
2.56874	0.0631941	standard
2.63505	0.0485991	standard
2.81822	0.00347312	standard
1.06674	1.0	standard
1.57575	0.018054	standard
1.68155	0.0378593	standard
1.74969	0.0500497	standard
1.78314	0.0410221	standard
1.85179	0.108957	standard
1.95257	0.112134	standard
2.04207	0.0697583	standard
2.07461	0.0741424	standard
2.15248	0.100198	standard
2.25501	0.034316	standard
2.3208	0.0817227	standard
2.35808	0.167723	standard
2.37332	0.178178	standard
2.42372	0.0985971	standard
2.45528	0.12335	standard
2.47774	0.1325	standard
2.53447	0.0682243	standard
2.58856	0.055201	standard
2.72985	0.00803312	standard
2.8328	0.00375312	standard
1.06674	1.0	standard
1.60309	0.0198163	standard
1.69653	0.0396891	standard
1.75873	0.0513794	standard
1.78673	0.042563	standard
1.8495	0.115826	standard
1.93888	0.083789	standard
1.97802	0.0503149	standard
2.05116	0.067355	standard
2.07997	0.0708426	standard
2.15036	0.101144	standard
2.20049	0.0284671	standard
2.24019	0.0369611	standard
2.30266	0.0641667	standard
2.36109	0.139607	standard
2.38335	0.152098	standard
2.42442	0.0985952	standard
2.45071	0.1189	standard
2.47472	0.12824	standard
2.52207	0.0711533	standard
2.57441	0.0573716	standard
2.70267	0.00895412	standard
2.79204	0.00461812	standard
1.06674	1.0	standard
1.62452	0.0215564	standard
1.70972	0.0400431	standard
1.76527	0.0522146	standard
1.78938	0.0437262	standard
1.84704	0.114443	standard
1.92837	0.076847	standard
1.99265	0.045923	standard
2.05878	0.0658313	standard
2.08454	0.0686645	standard
2.14929	0.0908285	standard
2.19229	0.027626	standard
2.22899	0.0505481	standard
2.28785	0.0546693	standard
2.36444	0.124515	standard
2.39184	0.136624	standard
2.42399	0.0989882	standard
2.44688	0.114804	standard
2.47329	0.123097	standard
2.51174	0.0749111	standard
2.56363	0.0587885	standard
2.67044	0.00940012	standard
2.68125	0.00993325	standard
2.76005	0.005506	standard
1.06674	1.0	standard
1.71574	0.0310017	standard
1.7528	0.0422762	standard
1.76121	0.0441821	standard
1.78742	0.0547081	standard
1.79755	0.049697	standard
1.82462	0.065412	standard
1.83182	0.0670315	standard
1.86904	0.0592569	standard
2.06181	0.0431584	standard
2.09592	0.058364	standard
2.10871	0.0592866	standard
2.14255	0.0708881	standard
2.16661	0.0395422	standard
2.18042	0.0383021	standard
2.21381	0.0486795	standard
2.28228	0.0243462	standard
2.31588	0.0192441	standard
2.32714	0.0192188	standard
2.36179	0.0191613	standard
2.38107	0.0850304	standard
2.41486	0.0794125	standard
2.42635	0.0931375	standard
2.44076	0.0973682	standard
2.46034	0.0725524	standard
2.47767	0.092154	standard
2.48767	0.0782094	standard
2.52451	0.0612732	standard
2.53915	0.026792	standard
2.5768	0.0201654	standard
2.58666	0.0198561	standard
2.62354	0.0144516	standard
1.06674	1.0	standard
1.7442	0.0348179	standard
1.76804	0.0435218	standard
1.77506	0.0457939	standard
1.79222	0.0552131	standard
1.79855	0.0517422	standard
1.81592	0.0580352	standard
1.82271	0.0592583	standard
1.84663	0.0537399	standard
2.0863	0.0430743	standard
2.10914	0.0556529	standard
2.1177	0.0563872	standard
2.13463	0.0452399	standard
2.14049	0.0650943	standard
2.15668	0.0437323	standard
2.16559	0.0421996	standard
2.18833	0.0459887	standard
2.31908	0.0284765	standard
2.34185	0.0266799	standard
2.34986	0.0270281	standard
2.37305	0.0256048	standard
2.38522	0.0732201	standard
2.40802	0.0695788	standard
2.41603	0.0748364	standard
2.43898	0.058825	standard
2.4613	0.072838	standard
2.48516	0.0763623	standard
2.49272	0.0691817	standard
2.51657	0.0591366	standard
2.52727	0.0315574	standard
2.55133	0.0275093	standard
2.55889	0.0264201	standard
2.58269	0.0211535	standard
1.06674	1.0	standard
1.75798	0.0370839	standard
1.77558	0.044647	standard
1.78138	0.046821	standard
1.79406	0.0551728	standard
1.79871	0.0525316	standard
1.81145	0.0551178	standard
1.81725	0.0558412	standard
1.83483	0.0508999	standard
2.09869	0.0430802	standard
2.11594	0.0540357	standard
2.1224	0.0548895	standard
2.13497	0.0475494	standard
2.13941	0.0623646	standard
2.15171	0.0457019	standard
2.15828	0.0443054	standard
2.17544	0.0451338	standard
2.33693	0.0317106	standard
2.3541	0.0312821	standard
2.36033	0.0318211	standard
2.37761	0.0298757	standard
2.38661	0.0668287	standard
2.4038	0.0651668	standard
2.40991	0.0686248	standard
2.42717	0.0545681	standard
2.47272	0.0644178	standard
2.49037	0.0695258	standard
2.49638	0.0645326	standard
2.51399	0.0570976	standard
2.5223	0.0348111	standard
2.53996	0.0321771	standard
2.54608	0.0308121	standard
2.56365	0.0257506	standard
1.06674	1.0	standard
1.76611	0.0388669	standard
1.7801	0.0452614	standard
1.78498	0.0474495	standard
1.79501	0.0548258	standard
1.79876	0.052306	standard
1.80884	0.0540693	standard
1.81361	0.054726	standard
1.82759	0.048834	standard
2.10622	0.0431171	standard
2.11999	0.053144	standard
2.12519	0.0538919	standard
2.13525	0.0488368	standard
2.13883	0.0608119	standard
2.14872	0.0468111	standard
2.15393	0.0453811	standard
2.1677	0.0447929	standard
2.34734	0.0339096	standard
2.36112	0.0345162	standard
2.3661	0.0351758	standard
2.37995	0.0328154	standard
2.3871	0.0630165	standard
2.40089	0.0621874	standard
2.40587	0.0647476	standard
2.41963	0.0527222	standard
2.48006	0.0595829	standard
2.49401	0.0654514	standard
2.49899	0.061041	standard
2.513	0.0556229	standard
2.51965	0.0371244	standard
2.53379	0.0354355	standard
2.53866	0.0339451	standard
2.55274	0.0292476	standard
1.06674	1.0	standard
1.77147	0.0396999	standard
1.78315	0.0458141	standard
1.78727	0.0483694	standard
1.79559	0.055515	standard
1.79869	0.052781	standard
1.80703	0.0533701	standard
1.81116	0.0535555	standard
1.82273	0.047625	standard
2.11128	0.0430891	standard
2.12275	0.0524527	standard
2.12709	0.0532067	standard
2.13547	0.049255	standard
2.13855	0.0593583	standard
2.14673	0.0473468	standard
2.15107	0.0459297	standard
2.16254	0.0444298	standard
2.35419	0.0351436	standard
2.36566	0.036523	standard
2.36988	0.0374054	standard
2.38142	0.0349382	standard
2.3873	0.0602094	standard
2.39879	0.0597284	standard
2.40301	0.0621183	standard
2.41448	0.0513431	standard
2.48511	0.056713	standard
2.49668	0.0625282	standard
2.5009	0.0589942	standard
2.5125	0.0550611	standard
2.51818	0.0385639	standard
2.5298	0.0379281	standard
2.53402	0.035949	standard
2.5456	0.0312887	standard
1.06674	1.0	standard
1.77534	0.04032	standard
1.78522	0.0460724	standard
1.78887	0.0484091	standard
1.79597	0.0553508	standard
1.79861	0.0530232	standard
1.80573	0.0530293	standard
1.80928	0.0534331	standard
1.81926	0.046895	standard
2.11495	0.0431001	standard
2.12483	0.052169	standard
2.12848	0.0529521	standard
2.13564	0.0500182	standard
2.13826	0.058632	standard
2.14534	0.0478599	standard
2.149	0.0464741	standard
2.15888	0.0442409	standard
2.35895	0.0361867	standard
2.36882	0.0380689	standard
2.37247	0.0390063	standard
2.3823	0.0365933	standard
2.3873	0.0582414	standard
2.39719	0.0581825	standard
2.40084	0.0600258	standard
2.41071	0.0503161	standard
2.48878	0.054703	standard
2.49875	0.0613098	standard
2.50229	0.0579581	standard
2.5123	0.0540587	standard
2.5171	0.039786	standard
2.52712	0.039439	standard
2.53077	0.0375589	standard
2.54064	0.0328727	standard
1.06674	1.0	standard
1.77682	0.040519	standard
1.78611	0.0463637	standard
1.78947	0.0486667	standard
1.79605	0.0549309	standard
1.79863	0.0525645	standard
1.80523	0.0527522	standard
1.8086	0.0530428	standard
1.81787	0.046678	standard
2.11634	0.043119	standard
2.12561	0.0518249	standard
2.12908	0.0526666	standard
2.13572	0.0503433	standard
2.13817	0.0584007	standard
2.14474	0.0479383	standard
2.14821	0.0465224	standard
2.15739	0.0441839	standard
2.36083	0.0366617	standard
2.37001	0.0385618	standard
2.37347	0.0395474	standard
2.38269	0.0372662	standard
2.3873	0.057553	standard
2.39649	0.0574594	standard
2.39995	0.0592614	standard
2.40912	0.0499001	standard
2.49027	0.053933	standard
2.49954	0.0600464	standard
2.503	0.0569471	standard
2.5122	0.0535166	standard
2.51681	0.0400704	standard
2.52602	0.0399687	standard
2.52948	0.0381233	standard
2.53876	0.0335237	standard
1.06674	1.0	standard
1.77811	0.0412249	standard
1.78679	0.047071	standard
1.78997	0.0487675	standard
1.79626	0.055237	standard
1.79852	0.0526378	standard
1.80484	0.0528198	standard
1.8079	0.0530245	standard
1.81658	0.046484	standard
2.11763	0.0431581	standard
2.12631	0.0519027	standard
2.12948	0.0525749	standard
2.1357	0.0500929	standard
2.13808	0.0577504	standard
2.14424	0.047974	standard
2.14752	0.0466037	standard
2.1561	0.0441139	standard
2.36252	0.0370767	standard
2.3711	0.0387794	standard
2.37427	0.0402606	standard
2.38298	0.0384861	standard
2.3873	0.0568557	standard
2.39599	0.0571348	standard
2.39916	0.0587228	standard
2.40773	0.0500961	standard
2.49166	0.053208	standard
2.50033	0.0595168	standard
2.5035	0.0566207	standard
2.5122	0.0532682	standard
2.51641	0.0406802	standard
2.52512	0.0402445	standard
2.5284	0.0386204	standard
2.53697	0.0340948	standard
1.06674	1.0	standard
1.78039	0.04154	standard
1.78808	0.0474172	standard
1.79086	0.0485847	standard
1.79645	0.0560345	standard
1.79843	0.0531882	standard
1.80403	0.0528131	standard
1.80682	0.0518919	standard
1.8145	0.045625	standard
2.11981	0.0434451	standard
2.12738	0.0511408	standard
2.13038	0.0518901	standard
2.1359	0.0514114	standard
2.13788	0.0579882	standard
2.14334	0.048098	standard
2.14634	0.0467234	standard
2.15392	0.0440889	standard
2.36519	0.0372927	standard
2.37288	0.0397313	standard
2.37576	0.0415107	standard
2.38347	0.0393921	standard
2.3873	0.0551235	standard
2.39499	0.055683	standard
2.39788	0.0581589	standard
2.40545	0.0494531	standard
2.49384	0.0520819	standard
2.50162	0.058466	standard
2.5044	0.0560064	standard
2.5121	0.0525588	standard
2.51592	0.0412538	standard
2.52363	0.0411852	standard
2.52652	0.0397476	standard
2.5342	0.0352508	standard
1.06674	1.0	standard
1.78129	0.041605	standard
1.78857	0.047323	standard
1.79126	0.0485103	standard
1.79654	0.0558145	standard
1.79844	0.0531052	standard
1.80373	0.0524957	standard
1.80643	0.0515505	standard
1.81371	0.045491	standard
2.1207	0.0436731	standard
2.12788	0.0511661	standard
2.13068	0.0519604	standard
2.13587	0.0506751	standard
2.13789	0.0570518	standard
2.14304	0.0483204	standard
2.14585	0.0471084	standard
2.15303	0.0438	standard
2.36638	0.0376248	standard
2.37356	0.0401721	standard
2.37636	0.0417199	standard
2.38357	0.0396478	standard
2.3873	0.0545736	standard
2.39449	0.0551341	standard
2.39729	0.0573812	standard
2.40456	0.049335	standard
2.49483	0.051377	standard
2.50211	0.0577396	standard
2.5048	0.05548	standard
2.5121	0.052313	standard
2.51573	0.0415468	standard
2.52304	0.0416989	standard
2.52573	0.040296	standard
2.53301	0.0356377	standard
1.06674	1.0	standard
1.78208	0.041654	standard
1.78906	0.0476448	standard
1.79156	0.0488059	standard
1.79652	0.0550537	standard
1.79846	0.0524046	standard
1.80343	0.0526096	standard
1.80593	0.0516702	standard
1.81292	0.045345	standard
2.12149	0.0437271	standard
2.12838	0.051131	standard
2.13098	0.0520128	standard
2.13598	0.0516326	standard
2.13778	0.0574714	standard
2.14274	0.0487483	standard
2.14535	0.0473875	standard
2.15223	0.043734	standard
2.36738	0.0378397	standard
2.37426	0.0407027	standard
2.37686	0.0422317	standard
2.38376	0.0399776	standard
2.3873	0.054142	standard
2.39419	0.0550485	standard
2.39679	0.0569994	standard
2.40367	0.049077	standard
2.49572	0.050992	standard
2.5026	0.0571422	standard
2.5052	0.055218	standard
2.5121	0.0520743	standard
2.51553	0.0417573	standard
2.52254	0.042214	standard
2.52503	0.0409362	standard
2.53202	0.0360177	standard
1.06674	1.0	standard
1.78575	0.042196	standard
1.79103	0.0476921	standard
1.79306	0.048835	standard
1.79692	0.0558409	standard
1.79826	0.0539138	standard
1.80214	0.0522233	standard
1.80406	0.0512208	standard
1.80944	0.044918	standard
2.12496	0.044212	standard
2.13035	0.0511088	standard
2.13227	0.0521927	standard
2.13614	0.0522467	standard
2.1376	0.0556785	standard
2.14135	0.0491608	standard
2.14338	0.0472053	standard
2.14866	0.042978	standard
2.37184	0.0389348	standard
2.37712	0.0424605	standard
2.37915	0.0437587	standard
2.38445	0.0424465	standard
2.3871	0.0526897	standard
2.3924	0.0536924	standard
2.39442	0.0549219	standard
2.3997	0.047917	standard
2.49959	0.048621	standard
2.50487	0.054306	standard
2.5069	0.0537554	standard
2.51219	0.051049	standard
2.51484	0.0424149	standard
2.52015	0.0430596	standard
2.52217	0.0429331	standard
2.52745	0.0382378	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3A,6a-dimethylperhydropentalene-1,4-dione

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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