Isobutyric-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01145
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
	pKa	4.84
	Note 1	None

Sample description:

Compound	Type	Concentration
Isobutyric 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

	7	8	9	13	10	11	12
7	1.049	-12.5	-12.5	7.011	0	0	0
8	0	1.049	-12.5	7.011	0	0	0
9	0	0	1.049	7.011	0	0	0
13	0	0	0	2.374	7.011	7.011	7.011
10	0	0	0	0	1.049	-12.5	-12.5
11	0	0	0	0	0	1.049	-12.5
12	0	0	0	0	0	0	1.049

Spectra

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

PPM	Amplitude	Peak Type
1.04217	0.99845	standard
1.05617	1.00066	standard
2.33189	0.00618446	standard
2.34592	0.0314386	standard
2.35988	0.0748368	standard
2.37395	0.100238	standard
2.38795	0.074215	standard
2.40196	0.0325456	standard
2.41594	0.00620556	standard
0.961816	0.703262	standard
1.12826	1.0	standard
1.89738	0.0153221	standard
2.05148	0.048172	standard
2.14604	0.0176461	standard
2.21134	0.065947	standard
2.2605	0.0433071	standard
2.39346	0.06287	standard
2.43526	0.0357821	standard
2.56069	0.040308	standard
2.59218	0.0284831	standard
2.74334	0.0172711	standard
2.92475	0.00367313	standard
0.989595	0.804524	standard
1.10424	1.0	standard
2.04283	0.010848	standard
2.15194	0.040378	standard
2.26347	0.0650176	standard
2.38232	0.0705132	standard
2.49716	0.0477744	standard
2.61658	0.0200611	standard
2.73669	0.00418413	standard
1.00443	0.862431	standard
1.09124	1.0	standard
2.12124	0.00922912	standard
2.20507	0.0369002	standard
2.29081	0.067849	standard
2.37898	0.075438	standard
2.46598	0.0538491	standard
2.55449	0.0231273	standard
2.64375	0.00453912	standard
1.00945	0.873032	standard
1.08677	1.0	standard
2.14822	0.00871325	standard
2.22328	0.0343692	standard
2.2998	0.0674962	standard
2.37794	0.07715	standard
2.45568	0.0563683	standard
2.534	0.023458	standard
2.61316	0.004649	standard
1.01346	0.890191	standard
1.08317	1.00002	standard
2.16991	0.00839504	standard
2.23787	0.0356214	standard
2.30731	0.068082	standard
2.37736	0.0803486	standard
2.4473	0.0573081	standard
2.51765	0.024724	standard
2.58881	0.00476225	standard
1.03148	0.96522	standard
1.06648	1.00006	standard
2.27013	0.00709045	standard
2.30494	0.0311283	standard
2.33987	0.0702843	standard
2.37485	0.0911992	standard
2.40994	0.0728687	standard
2.44498	0.0293725	standard
2.48007	0.00541512	standard
1.03741	0.992732	standard
1.06078	1.0	standard
2.30433	0.00620216	standard
2.32758	0.0304792	standard
2.35089	0.0736633	standard
2.37426	0.0946536	standard
2.3977	0.0758173	standard
2.421	0.0327302	standard
2.44439	0.0062365	standard
1.0404	1.00034	standard
1.05789	0.999535	standard
2.32158	0.00621634	standard
2.33901	0.0317196	standard
2.3565	0.0744722	standard
2.37403	0.0977727	standard
2.39156	0.0742828	standard
2.40913	0.032811	standard
2.42665	0.00622434	standard
1.04218	1.00038	standard
1.05617	1.00035	standard
2.33189	0.00619737	standard
2.34592	0.0314502	standard
2.35988	0.0765399	standard
2.37395	0.100235	standard
2.38795	0.0751319	standard
2.40196	0.0327931	standard
2.41594	0.00621956	standard
1.04334	0.999577	standard
1.05503	1.0	standard
2.33883	0.00619641	standard
2.35048	0.0321014	standard
2.36222	0.0749617	standard
2.37387	0.10039	standard
2.38552	0.0740674	standard
2.39727	0.0328293	standard
2.40891	0.00620441	standard
1.04418	1.00136	standard
1.05419	1.00064	standard
2.34379	0.00619245	standard
2.35382	0.0319335	standard
2.3638	0.0761291	standard
2.37384	0.0994644	standard
2.38383	0.0756444	standard
2.39388	0.0326774	standard
2.40385	0.00620845	standard
1.04451	1.00012	standard
1.05386	0.999521	standard
2.34577	0.00620144	standard
2.35511	0.0326578	standard
2.36445	0.0757586	standard
2.37383	0.0992601	standard
2.38319	0.0762131	standard
2.39249	0.0325852	standard
2.40187	0.00619844	standard
1.04481	1.00014	standard
1.05357	1.00012	standard
2.34755	0.00620156	standard
2.3563	0.0326312	standard
2.36505	0.0775247	standard
2.37383	0.098687	standard
2.3826	0.0757853	standard
2.3913	0.0310972	standard
2.40009	0.00617134	standard
1.0453	0.997661	standard
1.05307	1.00027	standard
2.35043	0.00619646	standard
2.35818	0.0325475	standard
2.36603	0.0763201	standard
2.37376	0.0975528	standard
2.3816	0.0777663	standard
2.3894	0.0327028	standard
2.39711	0.00621053	standard
1.04551	1.0	standard
1.05287	0.999358	standard
2.35162	0.00618537	standard
2.35906	0.0327059	standard
2.36643	0.0768575	standard
2.37375	0.0999531	standard
2.38117	0.0745682	standard
2.38851	0.0326795	standard
2.39592	0.00618446	standard
1.0457	1.00034	standard
1.0527	0.999329	standard
2.35281	0.00622254	standard
2.35976	0.0323482	standard
2.36679	0.0772439	standard
2.37375	0.10301	standard
2.38081	0.0772797	standard
2.38782	0.032791	standard
2.39483	0.00621647	standard
1.04601	1.0	standard
1.05236	0.997788	standard
2.35469	0.00619249	standard
2.36104	0.0326435	standard
2.36741	0.0767259	standard
2.37375	0.0998012	standard
2.38011	0.0753584	standard
2.38653	0.0324806	standard
2.39285	0.00619147	standard
1.04651	1.0	standard
1.05187	0.999728	standard
2.35756	0.0061855	standard
2.36293	0.0325735	standard
2.36837	0.0759389	standard
2.37375	0.0991387	standard
2.37912	0.0732602	standard
2.38454	0.0325559	standard
2.38988	0.0061895	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Isobutyric-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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