4-Hydroxyphenylacetic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01305
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
	Note 1	14,15?12,13

Sample description:

Compound	Type	Concentration
4-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

	14	12	13	15	16	17
14	7.153	8.391	0	1.923	0	0
12	0	6.851	1.923	0	0	0
13	0	0	6.848	8.085	0	0
15	0	0	0	7.155	0	0
16	0	0	0	0	3.437	-12.4
17	0	0	0	0	0	3.437

Spectra

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

PPM	Amplitude	Peak Type
3.437	1.0	standard
6.84108	0.288072	standard
6.84425	0.136301	standard
6.85441	0.143507	standard
6.85791	0.288874	standard
6.86427	0.0280164	standard
7.1458	0.289563	standard
7.14929	0.143761	standard
7.15945	0.135567	standard
7.16263	0.288327	standard
3.437	1.0	standard
6.71319	0.156259	standard
6.75495	0.0687191	standard
6.88341	0.157713	standard
6.92285	0.60509	standard
7.08091	0.604498	standard
7.12041	0.157583	standard
7.24886	0.0687332	standard
7.29058	0.156437	standard
3.437	1.0	standard
6.76533	0.222714	standard
6.79121	0.0882596	standard
6.87944	0.161803	standard
6.90426	0.542311	standard
6.93446	0.112862	standard
7.0693	0.112931	standard
7.09951	0.542599	standard
7.12438	0.161663	standard
7.21261	0.0883552	standard
7.23842	0.222918	standard
3.437	1.0	standard
6.78931	0.25926	standard
6.80789	0.100264	standard
6.87484	0.15962	standard
6.893	0.504103	standard
6.91804	0.092059	standard
7.08576	0.092256	standard
7.11078	0.503359	standard
7.12897	0.159464	standard
7.19581	0.100191	standard
7.21443	0.258903	standard
3.437	1.0	standard
6.79689	0.270889	standard
6.81322	0.104358	standard
6.87287	0.15788	standard
6.88891	0.487775	standard
6.91186	0.0852908	standard
7.09196	0.0855152	standard
7.11486	0.487026	standard
7.13094	0.157712	standard
7.19049	0.104356	standard
7.20682	0.270766	standard
3.437	1.0	standard
6.80285	0.280602	standard
6.81733	0.10803	standard
6.87116	0.156433	standard
6.88549	0.473572	standard
6.90662	0.0799911	standard
7.09709	0.0799912	standard
7.11822	0.473617	standard
7.13255	0.156467	standard
7.18637	0.10785	standard
7.2009	0.280513	standard
3.437	1.0	standard
6.8277	0.312345	standard
6.83472	0.12379	standard
6.86157	0.148219	standard
6.86885	0.40207	standard
7.13492	0.401862	standard
7.14211	0.148797	standard
7.16898	0.123277	standard
7.17604	0.312913	standard
3.437	1.0	standard
6.83526	0.310911	standard
6.84015	0.126677	standard
6.8577	0.142942	standard
6.86283	0.35943	standard
7.14092	0.355997	standard
7.14599	0.144037	standard
7.16369	0.128386	standard
7.16844	0.31086	standard
3.437	1.0	standard
6.83895	0.303674	standard
6.8427	0.130595	standard
6.85562	0.142082	standard
6.85973	0.32143	standard
7.13668	0.0340097	standard
7.14405	0.326847	standard
7.14806	0.143137	standard
7.161	0.130896	standard
7.16476	0.303845	standard
3.437	1.0	standard
6.84108	0.288043	standard
6.84425	0.136273	standard
6.85441	0.143475	standard
6.85791	0.288825	standard
6.86427	0.0280024	standard
7.1458	0.289514	standard
7.1493	0.143727	standard
7.15945	0.135539	standard
7.16263	0.288297	standard
3.437	1.0	standard
6.84245	0.269214	standard
6.84535	0.138716	standard
6.85346	0.144205	standard
6.85673	0.262241	standard
6.86237	0.0233655	standard
7.14133	0.0231794	standard
7.14697	0.263704	standard
7.15024	0.144553	standard
7.15836	0.138885	standard
7.16125	0.269033	standard
3.437	1.0	standard
6.84337	0.250735	standard
6.84615	0.136734	standard
6.8528	0.146263	standard
6.85593	0.248461	standard
6.86102	0.0196922	standard
7.14269	0.0196251	standard
7.14777	0.249553	standard
7.15092	0.1454	standard
7.15757	0.13922	standard
7.16034	0.250762	standard
3.437	1.0	standard
6.83854	0.0143907	standard
6.84373	0.24693	standard
6.84648	0.135273	standard
6.85245	0.144092	standard
6.85566	0.243447	standard
6.8604	0.0184143	standard
7.14328	0.0181813	standard
7.14816	0.247329	standard
7.15125	0.145048	standard
7.15723	0.135555	standard
7.15998	0.246792	standard
3.437	1.0	standard
6.84397	0.239485	standard
6.84679	0.132325	standard
6.85223	0.141788	standard
6.85532	0.242509	standard
7.14375	0.01682	standard
7.14844	0.240295	standard
7.14946	0.177103	standard
7.15149	0.142932	standard
7.15692	0.13411	standard
7.15973	0.23854	standard
3.437	1.0	standard
6.84309	0.0917523	standard
6.84456	0.23331	standard
6.84717	0.128713	standard
6.85178	0.136658	standard
6.85368	0.163681	standard
6.85473	0.232058	standard
6.85625	0.0941683	standard
6.85917	0.0146226	standard
7.14452	0.0144145	standard
7.14897	0.230557	standard
7.15016	0.159145	standard
7.15192	0.138137	standard
7.15652	0.128482	standard
7.15925	0.234185	standard
3.437	1.0	standard
6.84336	0.0939317	standard
6.84476	0.231697	standard
6.84738	0.127206	standard
6.85169	0.134447	standard
6.85334	0.155817	standard
6.85452	0.218993	standard
6.85596	0.0934473	standard
6.85893	0.013548	standard
7.14477	0.0133838	standard
7.14772	0.0951793	standard
7.14919	0.219403	standard
7.15036	0.154857	standard
7.15212	0.133387	standard
7.15633	0.127793	standard
7.15894	0.232123	standard
7.16032	0.0922867	standard
3.437	1.0	standard
6.84053	0.0104613	standard
6.84366	0.0949906	standard
6.84497	0.224286	standard
6.84594	0.15935	standard
6.84758	0.129446	standard
6.85149	0.130316	standard
6.85313	0.151305	standard
6.85432	0.209286	standard
6.85582	0.0925004	standard
6.85863	0.0126261	standard
7.14505	0.0123761	standard
7.14802	0.095974	standard
7.14938	0.210701	standard
7.15057	0.151704	standard
7.15221	0.130835	standard
7.15625	0.127335	standard
7.15777	0.160399	standard
7.15874	0.224323	standard
7.1602	0.0907892	standard
3.437	1.0	standard
6.84101	0.00913245	standard
6.84398	0.0944987	standard
6.84527	0.20502	standard
6.84638	0.149467	standard
6.84776	0.123466	standard
6.85132	0.126227	standard
6.85271	0.143478	standard
6.85405	0.195287	standard
6.85534	0.0962661	standard
6.85815	0.0105562	standard
7.14571	0.0108498	standard
7.14835	0.0945089	standard
7.14973	0.195692	standard
7.15099	0.144239	standard
7.15251	0.13159	standard
7.15594	0.12704	standard
7.15732	0.148579	standard
7.15843	0.209821	standard
7.15972	0.0946805	standard
7.16269	0.00913852	standard
3.437	1.0	standard
6.84462	0.0948994	standard
6.84584	0.1832	standard
6.8471	0.136357	standard
6.84827	0.124964	standard
6.85092	0.126323	standard
6.8521	0.133612	standard
6.85358	0.178314	standard
6.85479	0.0958485	standard
6.85736	0.00831632	standard
7.14647	0.00833002	standard
7.14902	0.0964239	standard
7.15023	0.17758	standard
7.15171	0.131746	standard
7.15289	0.127497	standard
7.15543	0.130775	standard
7.15671	0.13769	standard
7.15797	0.183981	standard
7.15918	0.0983969	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Hydroxyphenylacetic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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