3-Hydroxyphenylacetic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01213
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
	Note 1	13?14

Sample description:

Compound	Type	Concentration
3-hydroxyphenylacetic 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

	12	13	15	14	16	17
12	7.238	7.395	0	8.456	0	0
13	0	6.849	0	0	0	1.0
15	0	0	6.789	0	0	1.0
14	0	0	0	6.779	0	0
16	0	0	0	0	3.469	-12.4
17	0	0	0	0	0	3.469

Spectra

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

PPM	Amplitude	Peak Type
3.46865	1.00001	standard
6.77002	0.278313	standard
6.78841	0.710614	standard
6.8411	0.257964	standard
6.85581	0.274627	standard
7.2227	0.153361	standard
7.23846	0.248663	standard
7.25431	0.133901	standard
3.46861	1.0	standard
6.6548	0.225779	standard
6.79054	0.748062	standard
6.85203	0.656079	standard
7.09147	0.324311	standard
7.19075	0.132613	standard
7.27834	0.16663	standard
7.46887	0.0705761	standard
3.46864	1.0	standard
6.70091	0.263997	standard
6.78932	0.789566	standard
6.89605	0.433576	standard
7.12924	0.24942	standard
7.2579	0.211688	standard
7.3863	0.08601	standard
3.46864	1.0	standard
6.72188	0.276543	standard
6.79344	0.797012	standard
6.88761	0.376543	standard
7.15212	0.218564	standard
7.24947	0.22919	standard
7.34675	0.0958401	standard
3.46865	1.0	standard
6.72859	0.279531	standard
6.79478	0.764807	standard
6.88416	0.359568	standard
7.16034	0.209044	standard
7.24715	0.233654	standard
7.33386	0.0999182	standard
3.46865	1.0	standard
6.73388	0.281543	standard
6.79428	0.723371	standard
6.8812	0.346834	standard
7.16712	0.199892	standard
7.24546	0.236621	standard
7.32363	0.103357	standard
3.46864	1.0	standard
6.75683	0.284209	standard
6.79079	0.661512	standard
6.82896	0.284486	standard
6.86602	0.296691	standard
7.20065	0.169363	standard
7.24003	0.245716	standard
7.27938	0.121151	standard
3.46865	1.0	standard
6.76422	0.282609	standard
6.79022	0.748102	standard
6.83593	0.2611	standard
6.86046	0.283699	standard
7.21271	0.160166	standard
7.239	0.246407	standard
7.26527	0.128017	standard
3.46864	1.0	standard
6.76787	0.279857	standard
6.78904	0.784274	standard
6.83919	0.257915	standard
6.85754	0.277139	standard
7.21894	0.155658	standard
7.23866	0.246771	standard
7.25836	0.131558	standard
3.46865	1.00001	standard
6.77002	0.278307	standard
6.78841	0.710576	standard
6.8411	0.257957	standard
6.85581	0.274616	standard
7.2227	0.153356	standard
7.23846	0.248665	standard
7.25429	0.133916	standard
3.46864	1.0	standard
6.77144	0.276447	standard
6.78874	0.613705	standard
6.84235	0.257621	standard
6.85463	0.273083	standard
7.22527	0.151585	standard
7.23841	0.247505	standard
7.25155	0.135493	standard
3.46865	1.00001	standard
6.77247	0.27857	standard
6.78516	0.397247	standard
6.789	0.561497	standard
6.84329	0.261652	standard
6.85379	0.266734	standard
7.22705	0.147184	standard
7.23837	0.24844	standard
7.24957	0.140002	standard
3.46865	1.00001	standard
6.77286	0.277766	standard
6.78446	0.365794	standard
6.78905	0.550883	standard
6.84363	0.26201	standard
6.85344	0.265916	standard
7.22784	0.146625	standard
7.23831	0.248811	standard
7.24888	0.139984	standard
3.46865	1.00001	standard
6.77325	0.277069	standard
6.78393	0.344328	standard
6.78908	0.53771	standard
6.84394	0.260458	standard
6.85315	0.26714	standard
7.22843	0.146144	standard
7.23831	0.24565	standard
7.24819	0.140116	standard
3.46865	1.00002	standard
6.77384	0.276633	standard
6.78333	0.322069	standard
6.78912	0.529644	standard
6.84447	0.260519	standard
6.85263	0.26682	standard
7.22952	0.146171	standard
7.23831	0.248105	standard
7.24701	0.141048	standard
3.46865	1.00002	standard
6.77404	0.277725	standard
6.78301	0.310038	standard
6.78912	0.52122	standard
6.84468	0.261453	standard
6.85244	0.263532	standard
7.22991	0.144187	standard
7.23827	0.247541	standard
7.24661	0.142891	standard
3.46864	1.0	standard
6.77434	0.277374	standard
6.78279	0.304119	standard
6.78915	0.519772	standard
6.84486	0.263304	standard
6.85226	0.263138	standard
7.23041	0.143181	standard
7.23826	0.246634	standard
7.24612	0.14318	standard
3.46865	1.00003	standard
6.77473	0.277653	standard
6.78237	0.296872	standard
6.78914	0.517545	standard
6.84524	0.264482	standard
6.85191	0.264243	standard
7.2311	0.143617	standard
7.23826	0.251951	standard
7.24543	0.143616	standard
3.46864	1.0	standard
6.77532	0.276206	standard
6.78176	0.287049	standard
6.78914	0.514662	standard
6.84575	0.263198	standard
6.8514	0.262823	standard
7.23219	0.143649	standard
7.23821	0.249752	standard
7.24434	0.143294	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-Hydroxyphenylacetic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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