Trans-trans-Muconic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00888
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+
	Note 1	fascinating coupling pattern

Sample description:

Compound	Type	Concentration
trans-trans-Muconic 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

	11	13	12	14
11	7.026	15.246	10.702	-0.538
13	0	6.183	-0.538	-0.007
12	0	0	7.026	15.246
14	0	0	0	6.183

Spectra

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

PPM	Amplitude	Peak Type
6.15339	0.220783	standard
6.16846	0.934189	standard
6.17426	0.815447	standard
6.19169	0.860239	standard
6.19749	0.99831	standard
6.21256	0.248477	standard
6.99656	0.248559	standard
7.01164	1.0001	standard
7.01738	0.862747	standard
7.03481	0.815625	standard
7.04062	0.93439	standard
7.05568	0.220751	standard
-0.993706	3.4125e-05	standard
5.80244	0.0975361	standard
5.95648	0.417779	standard
6.02442	0.396763	standard
6.25592	0.731595	standard
6.32933	0.99991	standard
6.48856	0.389903	standard
6.72054	0.389907	standard
6.87979	1.0	standard
6.95313	0.731901	standard
7.1847	0.39687	standard
7.25258	0.417672	standard
7.40688	0.0975231	standard
-0.99807	1.7125e-05	standard
5.92603	0.126092	standard
6.04176	0.574199	standard
6.09017	0.537225	standard
6.23876	0.782853	standard
6.28747	1.0	standard
6.40396	0.326664	standard
6.80516	0.326697	standard
6.9216	0.999895	standard
6.97038	0.782563	standard
7.11896	0.537218	standard
7.16737	0.574195	standard
7.2831	0.126091	standard
-0.982399	1.0125e-05	standard
5.99109	0.146434	standard
6.08114	0.667659	standard
6.11761	0.615017	standard
6.22782	0.80819	standard
6.26422	1.0	standard
6.35464	0.30135	standard
6.85448	0.301402	standard
6.94485	0.999989	standard
6.98126	0.80823	standard
7.09146	0.614549	standard
7.12799	0.667468	standard
7.21803	0.146424	standard
-0.973869	8.125e-06	standard
6.01287	0.153728	standard
6.09374	0.694672	standard
6.12612	0.63995	standard
6.22374	0.814758	standard
6.25615	0.99972	standard
6.33717	0.293233	standard
6.8719	0.293165	standard
6.95298	1.0	standard
6.98533	0.815154	standard
7.08295	0.639459	standard
7.11539	0.69445	standard
7.19626	0.153716	standard
-0.916936	6.125e-06	standard
6.03023	0.16015	standard
6.10349	0.721151	standard
6.13268	0.660135	standard
6.2204	0.820528	standard
6.24944	1.0	standard
6.32291	0.286606	standard
6.88622	0.286656	standard
6.95964	0.999694	standard
6.98874	0.820064	standard
7.07645	0.660419	standard
7.10559	0.721653	standard
7.17889	0.160112	standard
-0.926358	2.125e-06	standard
6.10777	0.194776	standard
6.14524	0.85065	standard
6.15977	0.758258	standard
6.20334	0.84384	standard
6.21783	1.00003	standard
6.2554	0.261038	standard
6.95373	0.261156	standard
6.99124	0.999928	standard
7.00573	0.843724	standard
7.04935	0.758193	standard
7.06388	0.850632	standard
7.1013	0.194826	standard
-0.782538	1.125e-06	standard
6.13318	0.208566	standard
6.15834	0.897848	standard
6.16801	0.793347	standard
6.19704	0.851781	standard
6.20668	1.0	standard
6.23181	0.25393	standard
6.97732	0.253931	standard
7.00244	1.0	standard
7.01208	0.851784	standard
7.04112	0.793366	standard
7.05078	0.897895	standard
7.07584	0.208906	standard
6.14585	0.216156	standard
6.16469	0.920437	standard
6.17195	0.804726	standard
6.19371	0.860332	standard
6.20096	1.00005	standard
6.21982	0.250548	standard
6.98926	0.250347	standard
7.00816	1.00007	standard
7.01542	0.86045	standard
7.03712	0.804793	standard
7.04438	0.920375	standard
7.06328	0.215943	standard
6.15339	0.220944	standard
6.16851	0.937712	standard
6.17425	0.818998	standard
6.19169	0.861746	standard
6.19749	1.00007	standard
6.21256	0.2489	standard
6.99656	0.248911	standard
7.01163	1.00012	standard
7.01743	0.861863	standard
7.03481	0.817133	standard
7.04062	0.936078	standard
7.05568	0.221137	standard
6.15842	0.224499	standard
6.171	0.948027	standard
6.1758	0.827247	standard
6.19029	0.862392	standard
6.19515	0.999731	standard
6.20773	0.247644	standard
7.00139	0.248005	standard
7.01393	1.00007	standard
7.01878	0.862114	standard
7.03327	0.824782	standard
7.03813	0.945906	standard
7.05071	0.224401	standard
6.16197	0.231568	standard
6.17276	0.975961	standard
6.17688	0.854364	standard
6.18937	0.861943	standard
6.19343	1.00029	standard
6.20428	0.245658	standard
7.00485	0.245981	standard
7.01564	0.997472	standard
7.01976	0.858792	standard
7.03225	0.857434	standard
7.03631	0.978776	standard
7.04716	0.231252	standard
6.1634	0.232623	standard
6.1735	0.983002	standard
6.17729	0.860595	standard
6.18895	0.861411	standard
6.1928	1.00001	standard
6.2029	0.246122	standard
7.00623	0.246481	standard
7.01627	0.997918	standard
7.02018	0.858034	standard
7.03178	0.856938	standard
7.03563	0.98042	standard
7.04568	0.233089	standard
6.16463	0.233461	standard
6.17408	0.981397	standard
6.17771	0.857438	standard
6.18859	0.861003	standard
6.19221	0.999926	standard
6.20161	0.246629	standard
7.00741	0.246098	standard
7.01686	1.00019	standard
7.02049	0.861003	standard
7.03142	0.857166	standard
7.03505	0.981327	standard
7.04445	0.233787	standard
6.1667	0.234965	standard
6.17516	0.991465	standard
6.17832	0.866927	standard
6.18803	0.868792	standard
6.19118	1.00013	standard
6.19964	0.245977	standard
7.00948	0.246784	standard
7.01784	0.993759	standard
7.02111	0.860442	standard
7.03081	0.866741	standard
7.03397	0.991428	standard
7.04238	0.235326	standard
6.16759	0.235666	standard
6.17554	0.992986	standard
6.17863	0.860513	standard
6.18776	0.864418	standard
6.19079	0.996761	standard
6.19875	0.245933	standard
7.01037	0.246054	standard
7.01834	1.00009	standard
7.0213	0.869167	standard
7.03049	0.860285	standard
7.03358	0.992889	standard
7.04154	0.235644	standard
6.16838	0.237083	standard
6.17594	0.99967	standard
6.17884	0.867197	standard
6.1875	0.867344	standard
6.1904	1.00001	standard
6.19797	0.246745	standard
7.01116	0.247333	standard
7.01867	0.999148	standard
7.02157	0.866518	standard
7.03029	0.866837	standard
7.03319	0.999504	standard
7.04075	0.237042	standard
6.16976	0.237485	standard
6.17662	0.999687	standard
6.17925	0.86719	standard
6.18719	0.867325	standard
6.18982	1.0	standard
6.19668	0.246264	standard
7.01244	0.246264	standard
7.01931	1.0	standard
7.02193	0.867325	standard
7.02988	0.86719	standard
7.0325	0.999687	standard
7.03937	0.237485	standard
6.17183	0.241055	standard
6.17759	0.990874	standard
6.17987	0.857845	standard
6.18657	0.863742	standard
6.18879	0.993995	standard
6.19461	0.240449	standard
7.01452	0.241079	standard
7.02028	0.990957	standard
7.02256	0.858004	standard
7.02927	0.869839	standard
7.03142	1.00007	standard
7.0373	0.239868	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:

Trans-trans-Muconic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help