4-Hydroxybenzyl-alcohol

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00737
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2
	Note 1	12,13?10,11

Sample description:

Compound	Type	Concentration
4-hydroxybenzyl alcohol	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	10	11	14	15
12	7.287	8.352	0	2.777	0	0
13	0	6.902	2.777	0	0	0
10	0	0	6.902	8.352	0	0
11	0	0	0	7.287	0	0
14	0	0	0	0	4.54	-12.4
15	0	0	0	0	0	4.54

Spectra

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

PPM	Amplitude	Peak Type
4.54025	1.0	standard
6.88666	0.0462413	standard
6.89366	0.377749	standard
6.89709	0.155903	standard
6.90687	0.168656	standard
6.91028	0.41126	standard
6.91731	0.0521601	standard
7.27158	0.0523283	standard
7.27857	0.410691	standard
7.28204	0.167638	standard
7.2918	0.155877	standard
7.29523	0.377736	standard
7.30223	0.0462372	standard
-0.857523	2.125e-06	standard
4.54025	1.0	standard
6.76889	0.196428	standard
6.82176	0.0994351	standard
6.98179	0.581998	standard
7.04733	0.127962	standard
7.14156	0.127958	standard
7.20709	0.581988	standard
7.36711	0.0994102	standard
7.41999	0.1964	standard
-0.788192	1.125e-06	standard
4.54025	1.0	standard
6.81951	0.258578	standard
6.85193	0.118301	standard
6.93064	0.183358	standard
6.96019	0.525208	standard
7.01131	0.0894592	standard
7.17756	0.0894564	standard
7.22869	0.525204	standard
7.25825	0.183357	standard
7.33684	0.118137	standard
7.36938	0.258523	standard
-0.939153	1.125e-06	standard
4.54025	1.0	standard
6.80343	0.0373993	standard
6.84265	0.290909	standard
6.86613	0.128796	standard
6.92596	0.18141	standard
6.94763	0.492618	standard
6.98839	0.0757612	standard
7.20049	0.0757594	standard
7.24125	0.492617	standard
7.26293	0.181412	standard
7.32278	0.128992	standard
7.34617	0.290778	standard
7.38546	0.0373432	standard
4.54025	1.0	standard
6.81429	0.038076	standard
6.85	0.301502	standard
6.87058	0.132539	standard
6.9239	0.179927	standard
6.94318	0.482269	standard
6.98003	0.071814	standard
7.20886	0.071821	standard
7.24571	0.482381	standard
7.26475	0.180585	standard
7.31834	0.13287	standard
7.33879	0.301587	standard
7.37461	0.037987	standard
4.54025	1.0	standard
6.82307	0.0386895	standard
6.8558	0.310816	standard
6.87413	0.135643	standard
6.92232	0.178927	standard
6.93955	0.472889	standard
6.973	0.0689551	standard
7.21588	0.0689541	standard
7.24934	0.472888	standard
7.26656	0.178928	standard
7.31476	0.135765	standard
7.33305	0.311004	standard
7.36584	0.0386541	standard
4.54025	1.0	standard
6.86302	0.042982	standard
6.88017	0.352804	standard
6.88899	0.149445	standard
6.91335	0.171985	standard
6.9219	0.434903	standard
6.93921	0.0577645	standard
7.24957	0.0575249	standard
7.26699	0.434886	standard
7.27554	0.171979	standard
7.2999	0.149444	standard
7.30871	0.352803	standard
7.32586	0.042981	standard
4.54025	1.0	standard
6.87625	0.04495	standard
6.88772	0.36634	standard
6.89362	0.151374	standard
6.9099	0.169549	standard
6.91553	0.421782	standard
6.92718	0.0544822	standard
7.26171	0.0545908	standard
7.27333	0.421537	standard
7.27902	0.168924	standard
7.2953	0.152424	standard
7.3011	0.366455	standard
7.31265	0.0447617	standard
4.54025	1.0	standard
6.88276	0.0456688	standard
6.89148	0.373577	standard
6.89583	0.154799	standard
6.90796	0.168425	standard
6.91226	0.415114	standard
6.92103	0.0530355	standard
7.26787	0.0532011	standard
7.27659	0.415215	standard
7.28077	0.170084	standard
7.29306	0.154732	standard
7.2974	0.373548	standard
7.30613	0.0456607	standard
4.54025	1.0	standard
6.88666	0.0462296	standard
6.89366	0.377743	standard
6.89709	0.155864	standard
6.90686	0.168609	standard
6.91028	0.411243	standard
6.91731	0.0521448	standard
7.27157	0.0521448	standard
7.2786	0.411243	standard
7.28202	0.168609	standard
7.2918	0.155864	standard
7.29523	0.377743	standard
7.30223	0.0462296	standard
4.54025	1.0	standard
6.88931	0.0469195	standard
6.89505	0.384893	standard
6.89798	0.157496	standard
6.90607	0.163459	standard
6.909	0.403454	standard
6.91477	0.052407	standard
7.27401	0.0517655	standard
7.27989	0.403455	standard
7.28282	0.163534	standard
7.29098	0.161015	standard
7.29374	0.385642	standard
7.29959	0.0463456	standard
4.54025	1.0	standard
6.89115	0.0468897	standard
6.89614	0.386489	standard
6.8986	0.159122	standard
6.90555	0.164289	standard
6.90801	0.402401	standard
6.91301	0.0515813	standard
7.27587	0.0515813	standard
7.28088	0.402401	standard
7.28334	0.164289	standard
7.29028	0.159122	standard
7.29275	0.386489	standard
7.29773	0.0468897	standard
4.54025	1.0	standard
6.89183	0.046675	standard
6.89653	0.387112	standard
6.89881	0.159826	standard
6.90534	0.16468	standard
6.90761	0.401962	standard
6.91234	0.0510454	standard
7.27655	0.0510462	standard
7.28127	0.401965	standard
7.28354	0.164682	standard
7.29008	0.159841	standard
7.29236	0.387156	standard
7.29695	0.0474727	standard
4.54025	1.0	standard
6.89252	0.0466438	standard
6.89693	0.393153	standard
6.89899	0.163812	standard
6.90508	0.159795	standard
6.90732	0.39575	standard
6.91165	0.0518146	standard
7.27713	0.0510166	standard
7.28157	0.396649	standard
7.28362	0.16436	standard
7.2899	0.163727	standard
7.29196	0.393116	standard
7.29637	0.0466339	standard
4.54025	1.0	standard
6.89359	0.0468145	standard
6.89752	0.393755	standard
6.89925	0.165888	standard
6.90477	0.160863	standard
6.90672	0.395746	standard
6.91068	0.0506273	standard
7.27821	0.050689	standard
7.28217	0.396855	standard
7.28963	0.165799	standard
7.29137	0.393715	standard
7.2953	0.0468034	standard
4.54025	1.0	standard
6.89408	0.0476624	standard
6.89772	0.392509	standard
6.89959	0.159461	standard
6.90466	0.159932	standard
6.90652	0.39549	standard
6.91018	0.0513374	standard
7.27871	0.0513374	standard
7.28236	0.39549	standard
7.28423	0.159932	standard
7.2893	0.159461	standard
7.29117	0.392509	standard
7.2948	0.0476624	standard
4.54025	1.0	standard
6.89448	0.0478419	standard
6.89792	0.392481	standard
6.8997	0.159081	standard
6.90455	0.159527	standard
6.90633	0.395314	standard
6.90979	0.0513305	standard
7.2791	0.0513305	standard
7.28256	0.395314	standard
7.28434	0.159527	standard
7.28919	0.159081	standard
7.29097	0.392481	standard
7.29441	0.0478419	standard
4.54025	1.0	standard
6.89515	0.0484912	standard
6.89831	0.394122	standard
6.8999	0.160394	standard
6.90434	0.160417	standard
6.90593	0.394186	standard
6.9091	0.0500239	standard
7.27979	0.0500239	standard
7.28296	0.394186	standard
7.28454	0.160417	standard
7.28899	0.160394	standard
7.29058	0.394122	standard
7.29374	0.0484912	standard
4.54025	1.0	standard
6.89622	0.0485162	standard
6.89891	0.394483	standard
6.9002	0.162036	standard
6.90404	0.162057	standard
6.90534	0.394537	standard
6.90802	0.0498121	standard
7.28086	0.0498121	standard
7.28355	0.394537	standard
7.28485	0.162057	standard
7.28868	0.162036	standard
7.28998	0.394483	standard
7.29266	0.0485162	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Hydroxybenzyl-alcohol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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