Pimelic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01216
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
	Note 1	None

Sample description:

Compound	Type	Concentration
Pimelic 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

	18	19	20	21	14	15	16	17	12	13
18	2.169	-12.4	0	0	7.482	7.482	0	0	0	0
19	0	2.169	0	0	7.482	7.482	0	0	0	0
20	0	0	2.169	-12.4	0	0	7.482	7.482	0	0
21	0	0	0	2.169	0	0	7.482	7.482	0	0
14	0	0	0	0	1.55	-12.4	0	0	7.631	7.631
15	0	0	0	0	0	1.55	0	0	7.631	7.631
16	0	0	0	0	0	0	1.55	-12.4	7.631	7.631
17	0	0	0	0	0	0	0	1.55	7.631	7.631
12	0	0	0	0	0	0	0	0	1.288	-12.4
13	0	0	0	0	0	0	0	0	0	1.288

Spectra

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

PPM	Amplitude	Peak Type
1.25693	0.0596046	standard
1.27188	0.21095	standard
1.28705	0.328478	standard
1.30213	0.244507	standard
1.31702	0.0819634	standard
1.52011	0.106942	standard
1.53491	0.364981	standard
1.54992	0.481113	standard
1.5649	0.300468	standard
1.57979	0.094265	standard
2.15416	0.518728	standard
2.1691	1.0	standard
2.18404	0.518723	standard
1.29918	0.413962	standard
1.45218	0.769059	standard
1.71626	0.247164	standard
1.98221	0.54536	standard
2.16906	1.0	standard
2.35575	0.517422	standard
0.813866	0.00551112	standard
1.19067	0.114781	standard
1.29165	0.258437	standard
1.37873	0.446146	standard
1.46532	0.573926	standard
1.5467	0.465327	standard
1.66836	0.228948	standard
2.04463	0.52389	standard
2.16909	1.0	standard
2.29354	0.519431	standard
0.939138	0.00514712	standard
1.05529	0.0187251	standard
1.16826	0.0904701	standard
1.28431	0.212638	standard
1.368	0.331722	standard
1.47271	0.497082	standard
1.55148	0.443711	standard
1.64115	0.230061	standard
2.07576	0.520844	standard
2.1691	1.0	standard
2.26244	0.519274	standard
0.981987	0.00506412	standard
1.08484	0.0202671	standard
1.1871	0.0995242	standard
1.20793	0.104008	standard
1.28337	0.210074	standard
1.35639	0.270864	standard
1.40943	0.263957	standard
1.47901	0.477095	standard
1.55214	0.445043	standard
1.63193	0.233521	standard
2.08613	0.520261	standard
2.1691	1.0	standard
2.25207	0.519196	standard
1.01621	0.00502112	standard
1.10885	0.0218531	standard
1.2118	0.110806	standard
1.28255	0.21563	standard
1.34957	0.247039	standard
1.4131	0.235769	standard
1.48448	0.463536	standard
1.5521	0.444787	standard
1.62385	0.236535	standard
2.09443	0.519889	standard
2.1691	1.0	standard
2.24377	0.51913	standard
1.21438	0.0432201	standard
1.24692	0.157325	standard
1.28436	0.268107	standard
1.32187	0.221864	standard
1.3544	0.090434	standard
1.47945	0.117691	standard
1.51486	0.400161	standard
1.55147	0.456825	standard
1.58825	0.258431	standard
1.62409	0.0836991	standard
2.13176	0.518924	standard
2.1691	1.0	standard
2.20643	0.518837	standard
1.23658	0.0504574	standard
1.26087	0.185602	standard
1.28597	0.301194	standard
1.311	0.233682	standard
1.33488	0.085105	standard
1.50143	0.111022	standard
1.52576	0.382569	standard
1.55059	0.47188	standard
1.57538	0.27954	standard
1.59991	0.0890172	standard
2.14421	0.518789	standard
2.1691	1.0	standard
2.19399	0.518764	standard
1.2492	0.0559618	standard
1.26774	0.201119	standard
1.28669	0.318518	standard
1.30546	0.240602	standard
1.32393	0.0829871	standard
1.51303	0.108408	standard
1.53143	0.372177	standard
1.55014	0.477695	standard
1.56882	0.292404	standard
1.58737	0.092285	standard
2.15043	0.518747	standard
2.1691	1.0	standard
2.18777	0.518736	standard
1.25693	0.0596408	standard
1.27188	0.21108	standard
1.28705	0.328883	standard
1.30213	0.244672	standard
1.31702	0.0820084	standard
1.52011	0.107005	standard
1.53491	0.365105	standard
1.54992	0.480295	standard
1.5649	0.300051	standard
1.57979	0.0942761	standard
2.15416	0.518728	standard
2.1691	1.0	standard
2.18403	0.518723	standard
1.26212	0.0620327	standard
1.27461	0.21737	standard
1.28725	0.335314	standard
1.29987	0.246059	standard
1.31228	0.0811325	standard
1.52492	0.105777	standard
1.53728	0.359668	standard
1.5498	0.481146	standard
1.56229	0.305231	standard
1.57471	0.0953828	standard
2.15665	0.518717	standard
2.1691	1.0	standard
2.18154	0.518713	standard
1.2658	0.0640391	standard
1.27654	0.222649	standard
1.28741	0.339749	standard
1.29817	0.2481	standard
1.3089	0.0802471	standard
1.52839	0.105348	standard
1.53899	0.355853	standard
1.54971	0.4822	standard
1.56043	0.309172	standard
1.57109	0.0962675	standard
2.15843	0.518712	standard
2.1691	1.0	standard
2.17977	0.518711	standard
1.26732	0.0648595	standard
1.2773	0.224708	standard
1.28743	0.341898	standard
1.29751	0.248378	standard
1.30758	0.0797549	standard
1.52978	0.105088	standard
1.53967	0.35454	standard
1.54969	0.481733	standard
1.55969	0.310579	standard
1.56963	0.0967494	standard
2.15914	0.518707	standard
2.1691	1.0	standard
2.17905	0.518706	standard
1.26864	0.065519	standard
1.278	0.225767	standard
1.2875	0.343824	standard
1.29694	0.248426	standard
1.30635	0.079618	standard
1.53099	0.104708	standard
1.54028	0.35298	standard
1.54967	0.480975	standard
1.55905	0.311293	standard
1.56838	0.0968433	standard
2.15976	0.518708	standard
2.1691	1.0	standard
2.17843	0.518707	standard
1.27075	0.0664005	standard
1.27912	0.229286	standard
1.28755	0.345778	standard
1.29594	0.248789	standard
1.30434	0.0788593	standard
1.53304	0.104284	standard
1.54129	0.35061	standard
1.54964	0.481456	standard
1.55798	0.313806	standard
1.56626	0.0974113	standard
2.1608	0.518705	standard
2.1691	1.0	standard
2.1774	0.518704	standard
1.27168	0.0677424	standard
1.27957	0.230832	standard
1.28756	0.346689	standard
1.29555	0.247459	standard
1.30351	0.078525	standard
1.53389	0.104058	standard
1.54172	0.348808	standard
1.54962	0.481272	standard
1.55753	0.314575	standard
1.56539	0.097559	standard
2.16124	0.518701	standard
2.1691	1.0	standard
2.17696	0.518701	standard
1.2725	0.0683408	standard
1.28003	0.232445	standard
1.2876	0.347465	standard
1.29517	0.24734	standard
1.30272	0.0779263	standard
1.53468	0.103861	standard
1.5421	0.348542	standard
1.54961	0.481159	standard
1.55711	0.315391	standard
1.56457	0.0977545	standard
2.16163	0.518699	standard
2.1691	1.0	standard
2.17657	0.518699	standard
1.27388	0.0689796	standard
1.28073	0.235545	standard
1.28764	0.34803	standard
1.29454	0.246013	standard
1.30139	0.0775878	standard
1.53598	0.102988	standard
1.54274	0.34315	standard
1.54958	0.481839	standard
1.55641	0.320035	standard
1.5632	0.0986203	standard
2.16231	0.518689	standard
2.1691	1.0	standard
2.17589	0.518688	standard
1.27603	0.0700078	standard
1.28185	0.237372	standard
1.28769	0.349761	standard
1.29353	0.246671	standard
1.29928	0.0774439	standard
1.53804	0.102588	standard
1.54378	0.340928	standard
1.54957	0.481098	standard
1.55535	0.321523	standard
1.56108	0.0989752	standard
2.16335	0.518702	standard
2.1691	1.0	standard
2.17484	0.518702	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Pimelic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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