Ethacrynic-acid

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.00850
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
	Note 1	27?28

Sample description:

Compound	Type	Concentration
Ethacrynic acid	Solute	Saturated1
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	20	21	22	25	26	23	24	27	28	29	30
20	1.064	-13.069	-13.069	7.466	7.466	0	0	0	0	0	0
21	0	1.064	-13.069	7.466	7.466	0	0	0	0	0	0
22	0	0	1.064	7.466	7.466	0	0	0	0	0	0
25	0	0	0	2.365	-12.4	0	0	0	0	0	0
26	0	0	0	0	2.365	0	0	0	0	0	0
23	0	0	0	0	0	5.696	1.146	0	0	0	0
24	0	0	0	0	0	0	6.079	0	0	0	0
27	0	0	0	0	0	0	0	6.909	8.617	0	0
28	0	0	0	0	0	0	0	0	7.262	0	0
29	0	0	0	0	0	0	0	0	0	4.621	-14.0
30	0	0	0	0	0	0	0	0	0	0	4.621

Spectra

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

PPM	Amplitude	Peak Type
1.04525	0.422467	standard
1.06387	0.824992	standard
1.0825	0.428586	standard
2.33747	0.150877	standard
2.35606	0.414202	standard
2.37473	0.417529	standard
2.3933	0.145268	standard
4.62128	1.0	standard
5.69602	0.424124	standard
6.07863	0.428535	standard
6.89822	0.241262	standard
6.91972	0.271025	standard
7.25122	0.271019	standard
7.27272	0.241255	standard
0.871724	0.260521	standard
1.05555	0.690548	standard
1.2327	0.46933	standard
2.10914	0.177056	standard
2.28252	0.369613	standard
2.46919	0.291147	standard
2.64653	0.0805051	standard
4.62129	1.0	standard
5.69815	0.4305	standard
6.07653	0.430645	standard
6.77169	0.133493	standard
6.9868	0.395724	standard
7.18412	0.395376	standard
7.39924	0.132212	standard
0.935766	0.31367	standard
1.05871	0.754659	standard
1.18108	0.460644	standard
2.18936	0.170792	standard
2.30983	0.39175	standard
2.43337	0.332304	standard
2.55756	0.0998331	standard
4.62128	1.0	standard
5.69693	0.427629	standard
6.0777	0.427035	standard
6.82362	0.16619	standard
6.96702	0.352139	standard
7.20391	0.351952	standard
7.34732	0.165738	standard
0.968194	0.344057	standard
1.06079	0.785321	standard
1.15332	0.457553	standard
2.23115	0.167931	standard
2.32304	0.406669	standard
2.4158	0.355622	standard
2.50906	0.112462	standard
4.62128	1.0	standard
5.69653	0.426483	standard
6.0781	0.425638	standard
6.84744	0.18603	standard
6.95501	0.329326	standard
7.21583	0.32921	standard
7.32339	0.185803	standard
0.978993	0.355235	standard
1.06142	0.793148	standard
1.14384	0.455884	standard
2.24544	0.166454	standard
2.32745	0.410847	standard
2.40994	0.365182	standard
2.49279	0.116807	standard
4.62128	1.0	standard
5.69645	0.425182	standard
6.0782	0.426201	standard
6.85506	0.193113	standard
6.95074	0.321498	standard
7.22019	0.321412	standard
7.31578	0.192956	standard
0.987643	0.363861	standard
1.06191	0.798349	standard
1.13615	0.454206	standard
2.25691	0.16535	standard
2.33095	0.41421	standard
2.40523	0.372322	standard
2.47976	0.120221	standard
4.62128	1.0	standard
5.69634	0.426172	standard
6.07829	0.425091	standard
6.86109	0.198952	standard
6.94717	0.315168	standard
7.22376	0.315088	standard
7.30984	0.198817	standard
1.02625	0.400817	standard
1.06346	0.819036	standard
1.10072	0.444199	standard
2.31015	0.158477	standard
2.34736	0.419467	standard
2.38461	0.401109	standard
2.42185	0.135229	standard
4.62128	1.0	standard
5.69597	0.424317	standard
6.07863	0.424323	standard
6.88643	0.226701	standard
6.92943	0.285945	standard
7.24141	0.285898	standard
7.2845	0.22664	standard
1.03892	0.415725	standard
1.06375	0.822809	standard
1.08861	0.433354	standard
2.32832	0.151606	standard
2.35314	0.418422	standard
2.37798	0.411938	standard
2.40279	0.143602	standard
4.62128	1.0	standard
5.69602	0.423093	standard
6.07863	0.426419	standard
6.89436	0.236386	standard
6.92299	0.276027	standard
7.24785	0.275979	standard
7.27658	0.236328	standard
1.04525	0.422593	standard
1.06387	0.825222	standard
1.0825	0.428716	standard
2.33747	0.150922	standard
2.35606	0.414301	standard
2.37473	0.416954	standard
2.3933	0.145295	standard
4.62128	1.0	standard
5.69602	0.424166	standard
6.07863	0.428575	standard
6.89822	0.241261	standard
6.91972	0.271034	standard
7.25122	0.271028	standard
7.27272	0.241254	standard
1.04901	0.425931	standard
1.06391	0.825403	standard
1.07882	0.42593	standard
2.34296	0.147972	standard
2.35789	0.414151	standard
2.37277	0.418532	standard
2.38771	0.148051	standard
4.62128	1.0	standard
5.69602	0.425255	standard
6.07863	0.41968	standard
6.9004	0.244182	standard
6.91763	0.268017	standard
7.2532	0.268013	standard
7.27044	0.244178	standard
1.05151	0.42636	standard
1.06391	0.825727	standard
1.07634	0.425184	standard
2.34668	0.148313	standard
2.35906	0.414931	standard
2.37153	0.41908	standard
2.3839	0.148428	standard
4.62128	1.0	standard
5.69602	0.42635	standard
6.07863	0.41967	standard
6.90198	0.24624	standard
6.91625	0.266102	standard
7.25459	0.26602	standard
7.26895	0.246151	standard
1.05329	0.427615	standard
1.06395	0.823053	standard
1.07458	0.427719	standard
2.3493	0.148684	standard
2.35994	0.416054	standard
2.37059	0.417762	standard
2.38123	0.14842	standard
4.62128	1.0	standard
5.69602	0.420786	standard
6.07863	0.42854	standard
6.90297	0.247593	standard
6.91526	0.264625	standard
7.25558	0.264623	standard
7.26786	0.247591	standard
1.05404	0.427189	standard
1.06396	0.825997	standard
1.07389	0.427205	standard
2.35039	0.148543	standard
2.36029	0.415375	standard
2.37024	0.416901	standard
2.38019	0.148455	standard
4.62128	1.0	standard
5.69602	0.427991	standard
6.07863	0.419662	standard
6.90347	0.248236	standard
6.91486	0.264129	standard
7.25597	0.264027	standard
7.26747	0.248128	standard
1.05466	0.426332	standard
1.06396	0.82574	standard
1.07327	0.426332	standard
2.35128	0.148423	standard
2.36057	0.417161	standard
2.36993	0.416785	standard
2.3792	0.148468	standard
4.62128	1.0	standard
5.69602	0.41966	standard
6.07863	0.428536	standard
6.90376	0.248596	standard
6.91456	0.263504	standard
7.25637	0.263609	standard
7.26707	0.248707	standard
1.05572	0.427217	standard
1.06396	0.824345	standard
1.07226	0.42695	standard
2.35286	0.148601	standard
2.36109	0.417536	standard
2.36938	0.417497	standard
2.37766	0.148616	standard
4.62128	1.0	standard
5.69602	0.423054	standard
6.07863	0.432914	standard
6.90446	0.252868	standard
6.91397	0.259492	standard
7.25687	0.25937	standard
7.26648	0.252742	standard
1.05612	0.426728	standard
1.06396	0.825424	standard
1.07181	0.426727	standard
2.35346	0.148211	standard
2.36134	0.417356	standard
2.36919	0.417208	standard
2.37702	0.148368	standard
4.62128	1.0	standard
5.69602	0.415738	standard
6.07863	0.426372	standard
6.90466	0.252901	standard
6.91377	0.25918	standard
7.25716	0.259307	standard
7.26618	0.253031	standard
1.05651	0.42682	standard
1.06396	0.824849	standard
1.07141	0.426819	standard
2.35405	0.148299	standard
2.36152	0.417823	standard
2.36897	0.417498	standard
2.37643	0.148354	standard
4.62128	1.0	standard
5.69602	0.430745	standard
6.07863	0.419687	standard
6.90485	0.253109	standard
6.91347	0.259073	standard
7.25736	0.259072	standard
7.26598	0.253108	standard
1.05721	0.426452	standard
1.06396	0.826043	standard
1.07077	0.426498	standard
2.35509	0.148603	standard
2.36185	0.417143	standard
2.36862	0.416394	standard
2.37539	0.148587	standard
4.62128	1.0	standard
5.69602	0.418557	standard
6.07863	0.430736	standard
6.90535	0.253389	standard
6.91318	0.258811	standard
7.25776	0.25881	standard
7.26558	0.253388	standard
1.05825	0.426386	standard
1.06396	0.824609	standard
1.06971	0.427654	standard
2.35663	0.148417	standard
2.36235	0.417307	standard
2.3681	0.415999	standard
2.3738	0.148812	standard
4.62128	1.0	standard
5.69602	0.423015	standard
6.07863	0.437136	standard
6.90594	0.256054	standard
6.91258	0.256054	standard
7.25835	0.256055	standard
7.26499	0.256054	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Ethacrynic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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