3-Hydroxymandelic-acid

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.01404
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1
	Note 1	14?15

Sample description:

Compound	Type	Concentration
3-hydroxymandelic 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	15	16	14	17
13	7.285	7.923	0	7.923	0
15	0	6.984	1.503	0	0
16	0	0	6.917	2.673	0
14	0	0	0	6.853	0
17	0	0	0	0	4.913

Spectra

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

PPM	Amplitude	Peak Type
4.91299	1.0	standard
6.83979	0.265203	standard
6.84618	0.309994	standard
6.85949	0.291937	standard
6.86589	0.338009	standard
6.9158	0.522953	standard
6.97307	0.345334	standard
6.97529	0.332373	standard
6.99287	0.390661	standard
6.99492	0.377154	standard
7.26605	0.289888	standard
7.28575	0.507532	standard
7.30549	0.234555	standard
-0.994499	1.3125e-05	standard
4.91299	0.733151	standard
6.76068	0.187946	standard
6.92631	1.0	standard
7.04088	0.540645	standard
7.14146	0.378398	standard
7.32778	0.171506	standard
7.5138	0.0617341	standard
-0.934194	5.125e-06	standard
4.91299	0.672064	standard
6.80028	0.18491	standard
6.91074	1.0	standard
7.0321	0.404806	standard
7.181	0.249856	standard
7.30116	0.203968	standard
7.435	0.080111	standard
-0.860499	3.125e-06	standard
4.91299	0.785352	standard
6.81504	0.211633	standard
6.90705	1.0	standard
7.02246	0.42383	standard
7.20468	0.269128	standard
7.29507	0.271864	standard
7.39625	0.101273	standard
-0.903347	3.125e-06	standard
4.91299	0.904043	standard
6.81671	0.250092	standard
6.90291	1.00001	standard
7.01852	0.468004	standard
7.2122	0.311356	standard
7.29563	0.335118	standard
7.38163	0.119731	standard
-0.952345	3.125e-06	standard
4.91299	1.0	standard
6.79987	0.214076	standard
6.82042	0.293116	standard
6.89981	0.976916	standard
6.93452	0.736196	standard
7.01523	0.500478	standard
7.21805	0.345005	standard
7.29431	0.408203	standard
7.36946	0.146638	standard
-0.850382	1.125e-06	standard
4.91299	1.0	standard
6.82591	0.243774	standard
6.83854	0.316612	standard
6.86494	0.280183	standard
6.87754	0.411544	standard
6.91444	0.563821	standard
6.96093	0.354718	standard
7.00059	0.424003	standard
7.24826	0.319196	standard
7.2874	0.498031	standard
7.32655	0.210746	standard
4.91299	1.0	standard
6.83522	0.257383	standard
6.84368	0.311947	standard
6.86141	0.288144	standard
6.86988	0.357383	standard
6.91536	0.533529	standard
6.9691	0.346167	standard
6.99551	0.400729	standard
7.25995	0.299854	standard
7.28617	0.505501	standard
7.31248	0.226373	standard
4.91299	1.0	standard
6.83979	0.265222	standard
6.84618	0.310023	standard
6.85949	0.291966	standard
6.86589	0.338051	standard
6.9158	0.523056	standard
6.97307	0.345378	standard
6.97529	0.332426	standard
6.99287	0.390726	standard
6.99492	0.37723	standard
7.26605	0.289904	standard
7.28575	0.507537	standard
7.30549	0.234554	standard
4.91299	1.0	standard
6.84252	0.270476	standard
6.84764	0.308944	standard
6.85831	0.29494	standard
6.86338	0.328668	standard
6.91604	0.519066	standard
6.97548	0.348548	standard
6.97722	0.339375	standard
6.99121	0.382416	standard
6.99304	0.370122	standard
7.26977	0.283997	standard
7.28555	0.508201	standard
7.30138	0.239602	standard
4.91299	1.0	standard
6.84438	0.274998	standard
6.84859	0.308536	standard
6.85749	0.295782	standard
6.86176	0.321627	standard
6.91627	0.518535	standard
6.977	0.349769	standard
6.97847	0.342646	standard
6.99017	0.380733	standard
6.9916	0.370586	standard
7.27224	0.280015	standard
7.28543	0.508777	standard
7.29861	0.243035	standard
4.91299	1.0	standard
6.84565	0.277948	standard
6.84924	0.308166	standard
6.85693	0.297926	standard
6.86053	0.318523	standard
6.91632	0.509422	standard
6.97816	0.353683	standard
6.97932	0.348351	standard
6.98944	0.380865	standard
6.99055	0.372411	standard
7.27408	0.276921	standard
7.2854	0.508648	standard
7.29667	0.245319	standard
4.91299	1.0	standard
6.84613	0.278049	standard
6.84955	0.30729	standard
6.85662	0.297563	standard
6.86004	0.315946	standard
6.91639	0.512554	standard
6.97851	0.351111	standard
6.9797	0.346016	standard
6.9891	0.376618	standard
6.99026	0.367942	standard
7.27482	0.276181	standard
7.28533	0.509093	standard
7.29593	0.246395	standard
4.91299	1.0	standard
6.84663	0.28065	standard
6.84974	0.30826	standard
6.85642	0.297322	standard
6.85965	0.313993	standard
6.91639	0.50731	standard
6.97888	0.349712	standard
6.98004	0.34492	standard
6.98877	0.373747	standard
6.98992	0.365108	standard
7.27542	0.275087	standard
7.28533	0.509128	standard
7.29524	0.247325	standard
4.91299	1.0	standard
6.8473	0.280593	standard
6.85015	0.306359	standard
6.85611	0.298233	standard
6.85896	0.312077	standard
6.9165	0.509527	standard
6.97954	0.349396	standard
6.98059	0.345443	standard
6.98834	0.371076	standard
6.98939	0.36293	standard
7.27651	0.273457	standard
7.28533	0.509262	standard
7.2941	0.248493	standard
4.91299	1.0	standard
6.84759	0.2852	standard
6.85035	0.310605	standard
6.8559	0.292303	standard
6.85867	0.304333	standard
6.91651	0.514292	standard
6.97983	0.350624	standard
6.9808	0.347107	standard
6.98813	0.371351	standard
6.98911	0.363615	standard
7.277	0.267889	standard
7.28533	0.509436	standard
7.29365	0.254101	standard
4.91299	1.0	standard
6.84789	0.286965	standard
6.85045	0.31112	standard
6.85581	0.293826	standard
6.85837	0.304995	standard
6.91646	0.506855	standard
6.97997	0.34381	standard
6.98107	0.34023	standard
6.98793	0.372786	standard
6.98881	0.365574	standard
7.2774	0.267499	standard
7.28533	0.509529	standard
7.29316	0.254641	standard
4.91299	1.0	standard
6.84838	0.286375	standard
6.85075	0.309429	standard
6.85561	0.296297	standard
6.85787	0.305616	standard
6.9166	0.510464	standard
6.98047	0.349668	standard
6.98136	0.346834	standard
6.98761	0.365569	standard
6.9885	0.362967	standard
7.27809	0.267063	standard
7.28523	0.509514	standard
7.29246	0.254917	standard
4.91299	1.0	standard
6.84916	0.288058	standard
6.85116	0.309044	standard
6.8552	0.295722	standard
6.85719	0.302013	standard
6.9167	0.507416	standard
6.98123	0.359708	standard
6.98176	0.361489	standard
6.98717	0.362096	standard
6.98795	0.359631	standard
7.27918	0.266138	standard
7.28523	0.509563	standard
7.29137	0.255746	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-Hydroxymandelic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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