2-Hydroxyphenylacetic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01632
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
	Note 1	12,14?13,15

Sample description:

Compound	Type	Concentration
2-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

	13	12	14	15	16	17
13	6.932	7.531	1.736	7.114	0	0
12	0	7.199	8.062	1.518	0	0
14	0	0	6.908	0	0	0
15	0	0	0	7.173	0	1.0
16	0	0	0	0	3.52	-12.4
17	0	0	0	0	0	3.52

Spectra

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

PPM	Amplitude	Peak Type
3.52004	1.00011	standard
6.89787	0.151063	standard
6.90082	0.177681	standard
6.91677	0.267333	standard
6.92996	0.186939	standard
6.93235	0.159119	standard
6.94447	0.10828	standard
6.94745	0.092416	standard
7.16707	0.194201	standard
7.18192	0.262586	standard
7.19805	0.187503	standard
7.21355	0.0878331	standard
7.21592	0.08021	standard
3.52	1.0	standard
6.74779	0.0601001	standard
6.81652	0.124303	standard
6.93307	0.21145	standard
6.99327	0.491827	standard
7.0196	0.517712	standard
7.09635	0.635097	standard
7.20935	0.15968	standard
7.25096	0.163411	standard
7.39924	0.0425011	standard
7.45756	0.0294341	standard
3.52002	1.0	standard
6.80899	0.0997475	standard
6.84826	0.142399	standard
6.9254	0.229063	standard
6.96826	0.353954	standard
7.00723	0.301688	standard
7.04512	0.146622	standard
7.11431	0.474187	standard
7.19774	0.186788	standard
7.22862	0.197271	standard
7.33036	0.051512	standard
7.36319	0.039709	standard
3.52003	1.0	standard
6.83931	0.134733	standard
6.86265	0.150596	standard
6.92529	0.27104	standard
6.9559	0.308953	standard
6.9953	0.233285	standard
7.12778	0.437478	standard
7.21701	0.232239	standard
7.29713	0.059134	standard
7.31798	0.047165	standard
3.52006	1.00001	standard
6.84951	0.149594	standard
6.86714	0.153499	standard
6.9263	0.292388	standard
6.95143	0.297137	standard
6.99029	0.21353	standard
7.13287	0.430174	standard
7.21342	0.245195	standard
7.28599	0.0592512	standard
7.30358	0.049555	standard
3.52005	1.00001	standard
6.85817	0.165046	standard
6.87005	0.159851	standard
6.92694	0.312555	standard
6.94773	0.289959	standard
6.9859	0.198411	standard
7.13722	0.427246	standard
7.21112	0.256569	standard
7.27694	0.0626107	standard
7.29215	0.0523561	standard
3.52006	1.00007	standard
6.88958	0.270812	standard
6.92727	0.43354	standard
6.96188	0.138001	standard
6.96944	0.0996513	standard
7.16046	0.344041	standard
7.19744	0.287427	standard
7.23674	0.0777876	standard
7.24307	0.067505	standard
3.52006	1.00015	standard
6.89623	0.19139	standard
6.90344	0.127097	standard
6.90964	0.0983369	standard
6.92275	0.27158	standard
6.92797	0.253544	standard
6.95244	0.120907	standard
6.95756	0.0951202	standard
7.16381	0.223734	standard
7.1722	0.177516	standard
7.18651	0.191962	standard
7.19787	0.212377	standard
7.22367	0.0832741	standard
7.22771	0.074119	standard
3.52006	1.00022	standard
6.89539	0.146784	standard
6.89913	0.180924	standard
6.91514	0.224406	standard
6.91892	0.235306	standard
6.92941	0.201069	standard
6.94745	0.112882	standard
6.95134	0.0930208	standard
7.16571	0.202746	standard
7.18193	0.253855	standard
7.19799	0.193872	standard
7.21725	0.0863776	standard
7.2203	0.0778239	standard
3.52004	1.00011	standard
6.89785	0.150094	standard
6.90088	0.177367	standard
6.91677	0.267309	standard
6.92996	0.186917	standard
6.93236	0.159095	standard
6.94447	0.108266	standard
6.94745	0.0924036	standard
7.16707	0.194168	standard
7.18192	0.262387	standard
7.19805	0.187492	standard
7.21356	0.088467	standard
7.21581	0.0811314	standard
3.52005	1.00035	standard
6.89952	0.154897	standard
6.90198	0.177504	standard
6.91283	0.174349	standard
6.91551	0.220222	standard
6.93031	0.18355	standard
6.93248	0.160804	standard
6.94237	0.105758	standard
6.94484	0.0921567	standard
7.16802	0.191158	standard
7.1798	0.182191	standard
7.18496	0.129506	standard
7.19819	0.18472	standard
7.21105	0.0898075	standard
7.21293	0.0830492	standard
3.52007	1.00092	standard
6.90066	0.155166	standard
6.90279	0.17483	standard
6.9121	0.16891	standard
6.91431	0.193951	standard
6.91988	0.0994235	standard
6.9222	0.0849474	standard
6.93053	0.178636	standard
6.93246	0.159622	standard
6.94087	0.102438	standard
6.94301	0.0905083	standard
7.16865	0.18586	standard
7.1787	0.173658	standard
7.18699	0.11146	standard
7.18868	0.0999884	standard
7.1982	0.180661	standard
7.20923	0.0889168	standard
7.21094	0.0824951	standard
3.52007	1.00101	standard
6.90113	0.156872	standard
6.90315	0.175895	standard
6.91184	0.170505	standard
6.91386	0.192685	standard
6.92082	0.0962248	standard
6.9228	0.0857667	standard
6.93064	0.179217	standard
6.93235	0.162183	standard
6.94026	0.101697	standard
6.94235	0.0900511	standard
7.1689	0.186488	standard
7.17828	0.174011	standard
7.1878	0.109893	standard
7.18929	0.100499	standard
7.19834	0.182791	standard
7.20853	0.0907079	standard
7.21004	0.0846834	standard
3.52004	1.00025	standard
6.90156	0.157614	standard
6.90345	0.175396	standard
6.91157	0.170156	standard
6.91347	0.189932	standard
6.92153	0.0941412	standard
6.9233	0.0856762	standard
6.93065	0.178031	standard
6.93239	0.161256	standard
6.93976	0.101271	standard
6.94166	0.0904554	standard
7.16913	0.186753	standard
7.17793	0.17453	standard
7.18848	0.107068	standard
7.18994	0.0987937	standard
7.19831	0.178101	standard
7.19938	0.170665	standard
7.20792	0.090399	standard
7.20938	0.0844721	standard
3.52007	1.00161	standard
6.90224	0.158025	standard
6.90385	0.173429	standard
6.91115	0.16736	standard
6.91283	0.183415	standard
6.9226	0.0885601	standard
6.92436	0.0818888	standard
6.93086	0.174249	standard
6.93228	0.160727	standard
6.93886	0.0978606	standard
6.9406	0.0879355	standard
7.16955	0.181889	standard
7.17735	0.170422	standard
7.18956	0.102287	standard
7.19088	0.0957562	standard
7.19835	0.176785	standard
7.20679	0.0876279	standard
7.20826	0.0816752	standard
3.52007	1.00173	standard
6.90253	0.160582	standard
6.90405	0.175444	standard
6.91093	0.166656	standard
6.91259	0.182248	standard
6.9231	0.088446	standard
6.92477	0.0827104	standard
6.93088	0.175141	standard
6.93231	0.159103	standard
6.93857	0.0990361	standard
6.94009	0.0895924	standard
7.16973	0.18229	standard
7.1771	0.170233	standard
7.19006	0.102082	standard
7.19129	0.0961669	standard
7.19834	0.179126	standard
7.20641	0.091201	standard
7.20764	0.0858274	standard
3.52007	1.00185	standard
6.90276	0.161477	standard
6.90426	0.176406	standard
6.91085	0.17031	standard
6.91228	0.184307	standard
6.92361	0.0903082	standard
6.92505	0.0853671	standard
6.93095	0.171966	standard
6.9323	0.162216	standard
6.93815	0.0977978	standard
6.93972	0.0879055	standard
7.16989	0.18119	standard
7.17686	0.173969	standard
7.19043	0.099649	standard
7.19173	0.093936	standard
7.19831	0.175506	standard
7.19933	0.167232	standard
7.206	0.0916519	standard
7.20729	0.0859776	standard
3.52007	1.00207	standard
6.90319	0.164262	standard
6.90457	0.17794	standard
6.91052	0.16953	standard
6.9119	0.18228	standard
6.92429	0.0917922	standard
6.92567	0.0869908	standard
6.93097	0.174862	standard
6.93222	0.163154	standard
6.93756	0.0967245	standard
6.93894	0.0883197	standard
7.17013	0.181569	standard
7.17657	0.176283	standard
7.19123	0.0991078	standard
7.19232	0.0944415	standard
7.19846	0.179727	standard
7.2054	0.0939427	standard
7.20649	0.0887647	standard
3.52002	1.0	standard
6.90386	0.161711	standard
6.90508	0.173791	standard
6.91012	0.170786	standard
6.91121	0.180674	standard
6.92547	0.0909883	standard
6.92657	0.0874935	standard
6.93108	0.17171	standard
6.93224	0.161295	standard
6.93676	0.0957963	standard
6.93785	0.0887371	standard
7.17056	0.177422	standard
7.17597	0.172757	standard
7.19243	0.0992021	standard
7.19321	0.0959868	standard
7.19845	0.176781	standard
7.19911	0.171008	standard
7.20429	0.0927271	standard
7.20524	0.087995	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Hydroxyphenylacetic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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