Isovaleric-acid

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.00327
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
	pKa	4.77@25degC
	Note 1	None

Sample description:

Compound	Type	Concentration
isovaleric-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

	8	9	10	16	11	12	13	14	15
8	0.897	-12.5	-12.5	6.657	0	0	0	0	0
9	0	0.897	-12.5	6.657	0	0	0	0	0
10	0	0	0.897	6.657	0	0	0	0	0
16	0	0	0	1.94	6.657	6.657	6.657	7.93	7.139
11	0	0	0	0	0.897	-12.5	-12.5	0	0
12	0	0	0	0	0	0.897	-12.5	0	0
13	0	0	0	0	0	0	0.897	0	0
14	0	0	0	0	0	0	0	2.041	-13.309
15	0	0	0	0	0	0	0	0	2.041

Spectra

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

PPM	Amplitude	Peak Type
0.88903	0.99659	standard
0.905345	1.00006	standard
1.87066	0.00179004	standard
1.88737	0.00856153	standard
1.90415	0.0250957	standard
1.92092	0.0450776	standard
1.92312	0.043176	standard
1.94043	0.0611862	standard
1.95709	0.0609432	standard
1.97351	0.0408553	standard
1.98962	0.017349	standard
2.00546	0.00702916	standard
2.03283	0.373913	standard
2.05121	0.22518	standard
0.828664	0.73256	standard
0.966117	1.0	standard
1.16459	0.0629901	standard
1.30385	0.0209001	standard
1.43239	0.0254591	standard
1.5046	0.0182991	standard
1.56014	0.0307011	standard
1.64227	0.0403721	standard
1.78133	0.0645241	standard
2.01261	0.488238	standard
2.06649	0.387817	standard
0.711307	0.0335171	standard
0.845015	0.796161	standard
0.946066	1.0	standard
1.08266	0.0526442	standard
1.49418	0.00638613	standard
1.59079	0.0152282	standard
1.63275	0.0116021	standard
1.68497	0.023922	standard
1.73144	0.0305151	standard
1.76853	0.0240901	standard
1.83195	0.054182	standard
1.8577	0.0407801	standard
2.0109	0.477508	standard
2.04699	0.392247	standard
0.7609	0.0331741	standard
0.85701	0.85142	standard
0.896603	0.549394	standard
0.934752	1.0	standard
1.03307	0.0411992	standard
1.59952	0.00432313	standard
1.6754	0.0129122	standard
1.70099	0.00970512	standard
1.74984	0.023338	standard
1.7807	0.02698	standard
1.81932	0.0251681	standard
1.85924	0.048689	standard
1.93938	0.085557	standard
2.01564	0.454746	standard
2.03556	0.402024	standard
0.861378	0.874464	standard
0.897508	0.512235	standard
0.9308	1.00001	standard
1.01814	0.038734	standard
1.63582	0.00383912	standard
1.70436	0.0120882	standard
1.72479	0.00901813	standard
1.77166	0.023173	standard
1.79752	0.0257451	standard
1.83677	0.0250191	standard
1.86708	0.046913	standard
1.9399	0.078419	standard
2.01718	0.457035	standard
0.864981	0.889696	standard
0.927625	1.00001	standard
1.00758	0.0361323	standard
1.66528	0.00349613	standard
1.72767	0.0115863	standard
1.78923	0.022946	standard
1.81109	0.0246274	standard
1.84897	0.0255511	standard
1.87481	0.047455	standard
1.93849	0.074551	standard
2.01855	0.454237	standard
2.05008	0.216701	standard
0.881166	0.966748	standard
0.912841	1.00004	standard
1.80136	0.00227025	standard
1.83402	0.00937513	standard
1.86658	0.021255	standard
1.87374	0.018297	standard
1.89863	0.0318921	standard
1.90761	0.0406638	standard
1.92994	0.032462	standard
1.9404	0.0648734	standard
1.95448	0.023822	standard
1.97189	0.0713838	standard
2.00109	0.0684582	standard
2.02652	0.430033	standard
2.05816	0.149683	standard
0.886395	0.989148	standard
0.907874	1.00007	standard
1.84745	0.00198104	standard
1.86963	0.00845745	standard
1.89174	0.0234246	standard
1.91377	0.0393495	standard
1.91821	0.04092	standard
1.93528	0.0450196	standard
1.94053	0.060623	standard
1.96242	0.0639738	standard
1.97509	0.016876	standard
1.98369	0.0457148	standard
2.00395	0.024996	standard
2.03052	0.385837	standard
2.05369	0.184782	standard
0.889028	0.994707	standard
0.905346	1.00006	standard
1.87066	0.00178702	standard
1.88734	0.008434	standard
1.90415	0.0250017	standard
1.92091	0.0452321	standard
1.92315	0.043392	standard
1.94044	0.0611981	standard
1.95709	0.0609853	standard
1.97353	0.0408031	standard
1.98963	0.0172606	standard
2.00546	0.00702116	standard
2.03283	0.37297	standard
2.05121	0.223755	standard
0.89063	0.99934	standard
0.903778	1.0	standard
1.88462	0.00181202	standard
1.89797	0.00893669	standard
1.91151	0.0263631	standard
1.92505	0.0487151	standard
1.94026	0.0637399	standard
1.95377	0.060802	standard
1.96709	0.0377823	standard
1.98027	0.0149371	standard
1.99322	0.00404128	standard
2.03437	0.367677	standard
2.04927	0.255475	standard
0.891727	0.998081	standard
0.902717	1.0003	standard
1.89383	0.00183135	standard
1.90504	0.00918271	standard
1.91637	0.027378	standard
1.92778	0.0507391	standard
1.94011	0.0652267	standard
1.95151	0.0601949	standard
1.96272	0.0367891	standard
1.97379	0.0140626	standard
1.98477	0.00323429	standard
2.03542	0.36724	standard
2.0479	0.276054	standard
0.892519	1.00102	standard
0.901944	1.00088	standard
1.90046	0.00186592	standard
1.91007	0.00947366	standard
1.91984	0.0284672	standard
1.9297	0.0537266	standard
1.93997	0.0679947	standard
1.94985	0.0615204	standard
1.95953	0.0366183	standard
1.96908	0.0134546	standard
1.97852	0.00289878	standard
2.03622	0.368112	standard
2.04693	0.290976	standard
0.892823	1.0009	standard
0.901642	1.00105	standard
1.90313	0.0018765	standard
1.91211	0.00954101	standard
1.92118	0.0289985	standard
1.93041	0.0544705	standard
1.93994	0.0692463	standard
1.94922	0.0609445	standard
1.95826	0.0362118	standard
1.9672	0.0131516	standard
1.97604	0.00278903	standard
2.0365	0.367212	standard
2.04651	0.295116	standard
0.893107	1.00092	standard
0.901374	0.995917	standard
1.90541	0.00188775	standard
1.91388	0.00969766	standard
1.9224	0.0288918	standard
1.93113	0.0549643	standard
1.93993	0.0701178	standard
1.94865	0.0614071	standard
1.95712	0.0362364	standard
1.96551	0.0130217	standard
1.97386	0.00270896	standard
2.03679	0.367665	standard
2.04617	0.300909	standard
0.893562	0.997858	standard
0.900934	1.00066	standard
1.90928	0.0019225	standard
1.91674	0.00980809	standard
1.92437	0.0295447	standard
1.93209	0.0570903	standard
1.93986	0.0717774	standard
1.94761	0.062233	standard
1.95526	0.0360266	standard
1.96273	0.0128733	standard
1.97009	0.00261716	standard
2.03725	0.368813	standard
2.04562	0.310003	standard
0.893747	0.996376	standard
0.900737	1.0008	standard
1.91096	0.00194527	standard
1.91803	0.0100086	standard
1.92521	0.0299256	standard
1.93255	0.0578448	standard
1.93986	0.0725983	standard
1.94721	0.0621563	standard
1.95447	0.0358316	standard
1.96155	0.0128459	standard
1.96861	0.00257713	standard
2.0375	0.373094	standard
2.04539	0.315234	standard
0.893918	0.999539	standard
0.900551	1.00154	standard
1.91235	0.0019552	standard
1.91911	0.0100571	standard
1.92595	0.0307023	standard
1.93294	0.0582344	standard
1.93987	0.07387	standard
1.94686	0.0624577	standard
1.95374	0.0357934	standard
1.96052	0.0126559	standard
1.96722	0.002549	standard
2.03768	0.37492	standard
2.04518	0.319845	standard
0.894213	1.00041	standard
0.900253	1.00172	standard
1.91492	0.00199525	standard
1.92105	0.0103617	standard
1.92722	0.0311188	standard
1.93363	0.0600005	standard
1.9399	0.0755935	standard
1.94623	0.063646	standard
1.95251	0.0360347	standard
1.95868	0.0127187	standard
1.96474	0.00252333	standard
2.03798	0.376173	standard
2.04483	0.329902	standard
0.894707	1.00197	standard
0.899776	0.996676	standard
1.91878	0.00207134	standard
1.92394	0.0106571	standard
1.92924	0.0327848	standard
1.93464	0.0633023	standard
1.93992	0.0783095	standard
1.94524	0.0656415	standard
1.9506	0.0364374	standard
1.9558	0.0128181	standard
1.96098	0.00250431	standard
2.03847	0.380538	standard
2.04422	0.343382	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Isovaleric-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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