2-(3-Methoxyphenyl)acetic acid

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02714
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
	Note 1	17?18

Sample description:

Compound	Type	Concentration
2-(3-Methoxyphenyl)acetic acid	Solute	75uM
DSS	Reference	15uM
bis-Tris-d19	Buffer	11mM
NaCl	.	150mM
NaN3	.	0.04%.
Na Formate	.	200uM

Show/Hide Spin System Matrix

Spin System Matrix

	13	14	15	16	17	18	19	20	21
13	3.829	-14.0	-14.0	0	0	0	0	0	0
14	0	3.829	-14.0	0	0	0	0	0	0
15	0	0	3.829	0	0	0	0	0	0
16	0	0	0	7.306	8.324	8.324	0	0	0
17	0	0	0	0	6.914	0	0	0	0
18	0	0	0	0	0	6.892	0	0	0
19	0	0	0	0	0	0	6.897	0	0
20	0	0	0	0	0	0	0	3.5	-14.0
21	0	0	0	0	0	0	0	0	3.5

Spectra

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

PPM	Amplitude	Peak Type
3.50018	0.666485	standard
3.82908	1.0	standard
6.88542	0.171126	standard
6.89764	0.422105	standard
6.9074	0.180125	standard
6.92131	0.177779	standard
7.29277	0.091857	standard
7.30665	0.168706	standard
7.32053	0.0804222	standard
3.5002	0.67068	standard
3.82907	1.0	standard
6.73936	0.0954254	standard
6.82436	0.162763	standard
6.89824	0.393129	standard
6.97884	0.414064	standard
7.1585	0.193696	standard
7.30239	0.087634	standard
7.40891	0.047404	standard
7.55378	0.0340571	standard
3.50018	0.667957	standard
3.82908	1.0	standard
6.80618	0.137293	standard
6.8452	0.175058	standard
6.89768	0.380218	standard
6.95085	0.32468	standard
6.96693	0.322475	standard
7.19449	0.155004	standard
7.30059	0.070554	standard
7.32899	0.0858281	standard
7.46461	0.0449284	standard
3.50018	0.664961	standard
3.82908	1.0	standard
6.83299	0.159373	standard
6.86017	0.188915	standard
6.89751	0.377032	standard
6.9374	0.286127	standard
6.95789	0.275547	standard
7.21721	0.136147	standard
7.31956	0.121598	standard
7.42202	0.0523281	standard
3.50018	0.665532	standard
3.82908	1.0	standard
6.84076	0.164731	standard
6.86595	0.194987	standard
6.89746	0.377364	standard
6.93294	0.27449	standard
6.95415	0.260755	standard
7.22554	0.130094	standard
7.31688	0.133464	standard
7.40815	0.0552113	standard
3.50018	0.666642	standard
3.82908	1.0	standard
6.84669	0.167917	standard
6.87095	0.201228	standard
6.89742	0.378667	standard
6.92924	0.265724	standard
6.95091	0.249248	standard
7.23258	0.125358	standard
7.31491	0.142137	standard
7.39725	0.0576819	standard
3.50018	0.666554	standard
3.82908	1.0	standard
6.87076	0.172395	standard
6.89681	0.443618	standard
6.91177	0.239138	standard
6.93411	0.202626	standard
7.26709	0.104629	standard
7.30854	0.165207	standard
7.35007	0.0703814	standard
3.50018	0.665608	standard
3.82908	1.0	standard
6.87817	0.171899	standard
6.89805	0.466424	standard
6.90482	0.276723	standard
6.92784	0.189236	standard
7.27968	0.0980309	standard
7.30735	0.167554	standard
7.33511	0.0751772	standard
3.50018	0.666371	standard
3.82908	1.0	standard
6.88182	0.17166	standard
6.89757	0.394159	standard
6.90291	0.37307	standard
6.92458	0.183316	standard
7.28623	0.094944	standard
7.30695	0.168303	standard
7.32777	0.0777762	standard
3.50018	0.665431	standard
3.82908	1.0	standard
6.88399	0.171236	standard
6.89757	0.396874	standard
6.90585	0.201988	standard
6.9226	0.179835	standard
7.2901	0.093008	standard
7.30675	0.168461	standard
7.32341	0.0792972	standard
3.50018	0.665338	standard
3.82908	1.0	standard
6.88542	0.171008	standard
6.89764	0.421816	standard
6.9074	0.180002	standard
6.92131	0.177657	standard
7.29277	0.091794	standard
7.30665	0.16859	standard
7.32053	0.0803671	standard
3.50018	0.666597	standard
3.82908	1.0	standard
6.88641	0.170826	standard
6.89765	0.472044	standard
6.90841	0.173629	standard
6.92032	0.176316	standard
7.29476	0.09101	standard
7.30665	0.168819	standard
7.31845	0.0812462	standard
3.50018	0.666407	standard
3.82908	1.0	standard
6.88681	0.170667	standard
6.89757	0.494724	standard
6.90881	0.171988	standard
6.91992	0.175719	standard
7.29545	0.090657	standard
7.30655	0.16881	standard
7.31766	0.0815071	standard
3.50018	0.666643	standard
3.82908	1.0	standard
6.8872	0.170608	standard
6.89748	0.506071	standard
6.90921	0.170873	standard
6.91963	0.175242	standard
7.29614	0.090372	standard
7.30655	0.168858	standard
7.31696	0.0817931	standard
3.50018	0.666889	standard
3.82908	1.0	standard
6.88779	0.170431	standard
6.89728	0.493912	standard
6.90981	0.169559	standard
6.91903	0.174474	standard
7.29733	0.08991	standard
7.30655	0.168937	standard
7.31577	0.0822832	standard
3.50018	0.663461	standard
3.82908	1.0	standard
6.88799	0.169888	standard
6.89724	0.473837	standard
6.91001	0.168781	standard
6.91883	0.173729	standard
7.29773	0.089469	standard
7.30655	0.168581	standard
7.31528	0.0823102	standard
3.50018	0.66444	standard
3.82908	1.0	standard
6.88829	0.171611	standard
6.89723	0.447938	standard
6.9103	0.168558	standard
6.91863	0.173542	standard
7.29823	0.089357	standard
7.30655	0.167087	standard
7.31488	0.0841261	standard
3.50018	0.665435	standard
3.82908	1.0	standard
6.88928	0.172234	standard
6.89573	0.224164	standard
6.89739	0.36168	standard
6.9113	0.170576	standard
6.91764	0.169761	standard
7.30011	0.0859861	standard
7.30645	0.16892	standard
7.3129	0.085914	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-(3-Methoxyphenyl)acetic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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