(S)-3-Phenoxypropane-1,2-diol

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03922
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H12O3/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2/t8-/m0/s1
	Note 1	18,19?20,21

Sample description:

Compound	Type	Concentration
(S)-3-Phenoxypropane-1,2-diol	Solute	75uM
DSS	Reference	15uM
bis-Tris-d19	Buffer	11mM
NaCl	.	150mM
NaN3	.	0.04%.
Na Formate	.	200uM

Show/Hide Spin System Matrix

Spin System Matrix

	13	14	15	16	17	18	19	20	21	22
13	7.06	7.684	7.684	0	0	0	0	0	0	0
14	0	7.384	1.5	8.998	0	0	0	0	0	0
15	0	0	7.384	0.5	8.998	0	0	0	0	0
16	0	0	0	7.043	0	0	0	0	0	0
17	0	0	0	0	7.045	0	0	0	0	0
18	0	0	0	0	0	3.694	-11.698	0	0	6.436
19	0	0	0	0	0	0	3.752	0	0	4.942
20	0	0	0	0	0	0	0	4.05	-11.014	7.008
21	0	0	0	0	0	0	0	0	4.151	3.872
22	0	0	0	0	0	0	0	0	0	4.087

Spectra

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

PPM	Amplitude	Peak Type
3.67751	0.22431	standard
3.68791	0.246895	standard
3.69708	0.427628	standard
3.70732	0.44416	standard
3.73938	0.440201	standard
3.74742	0.465679	standard
3.75895	0.237547	standard
3.76681	0.23522	standard
4.03377	0.216714	standard
4.0452	0.362747	standard
4.05107	0.257287	standard
4.06247	0.528909	standard
4.07031	0.189668	standard
4.07595	0.202603	standard
4.0781	0.231217	standard
4.08009	0.231719	standard
4.0839	0.229214	standard
4.08671	0.281226	standard
4.09456	0.226543	standard
4.10556	0.0990235	standard
4.121	0.0178364	standard
4.14047	0.434084	standard
4.14604	0.375996	standard
4.15779	0.321814	standard
4.16329	0.267037	standard
4.18243	0.006804	standard
7.03666	0.851285	standard
7.05099	1.00019	standard
7.06006	0.710981	standard
7.07286	0.376399	standard
7.37006	0.595709	standard
7.38403	0.878189	standard
7.39815	0.507109	standard
3.6864	0.429093	standard
3.72588	0.461665	standard
3.77578	0.625731	standard
3.89787	0.217315	standard
3.96893	0.264014	standard
4.10193	1.0	standard
4.31901	0.0488051	standard
6.91021	0.23978	standard
7.12767	0.94323	standard
7.25423	0.718306	standard
7.3805	0.214162	standard
7.41442	0.20239	standard
7.53314	0.0865021	standard
7.60476	0.0761791	standard
7.66387	0.0633831	standard
3.71396	0.444979	standard
3.73226	0.439608	standard
3.76064	0.563102	standard
3.83746	0.103404	standard
3.8576	0.10182	standard
3.95148	0.121248	standard
4.001	0.180433	standard
4.10237	1.0	standard
4.25995	0.066503	standard
6.96205	0.358753	standard
7.10358	0.802947	standard
7.15059	0.428972	standard
7.28321	0.516308	standard
7.34519	0.173726	standard
7.41464	0.309733	standard
7.53369	0.102072	standard
7.55705	0.0959223	standard
3.52919	0.0163191	standard
3.62639	0.0532061	standard
3.71771	0.500477	standard
3.7298	0.492822	standard
3.7515	0.597167	standard
3.8041	0.091599	standard
3.82762	0.0885862	standard
3.88269	0.0417731	standard
3.93843	0.0516633	standard
3.98443	0.147663	standard
4.01792	0.1888	standard
4.09711	1.0	standard
4.2264	0.100044	standard
4.30989	0.0160361	standard
6.9831	0.482307	standard
7.091	0.882672	standard
7.13756	0.404603	standard
7.30134	0.514491	standard
7.35284	0.172649	standard
7.40173	0.427046	standard
7.45935	0.0819891	standard
7.49643	0.149771	standard
7.50646	0.14518	standard
3.54977	0.018947	standard
3.68004	0.270904	standard
3.72126	0.537442	standard
3.74747	0.616217	standard
3.81548	0.089254	standard
3.88329	0.0361702	standard
3.90421	0.0322551	standard
3.99422	0.162259	standard
4.02412	0.204373	standard
4.09551	1.0	standard
4.21618	0.117354	standard
4.29124	0.0180421	standard
6.99006	0.545224	standard
7.08664	0.937737	standard
7.13133	0.412156	standard
7.30817	0.53153	standard
7.39792	0.484538	standard
7.48387	0.177137	standard
3.56599	0.0223981	standard
3.68308	0.283729	standard
3.70657	0.516085	standard
3.72263	0.57677	standard
3.74313	0.631965	standard
3.80447	0.088904	standard
3.85219	0.03569	standard
3.92182	0.029474	standard
4.00062	0.173359	standard
4.02976	0.218573	standard
4.0953	1.0	standard
4.20857	0.134132	standard
4.27626	0.0199421	standard
6.99559	0.600864	standard
7.08301	0.983542	standard
7.12581	0.417112	standard
7.31405	0.544414	standard
7.3952	0.532293	standard
7.47413	0.202159	standard
3.63666	0.046327	standard
3.64618	0.047187	standard
3.65927	0.057015	standard
3.66757	0.0736571	standard
3.69565	0.273456	standard
3.72442	0.57002	standard
3.7388	0.335379	standard
3.74532	0.331055	standard
3.78086	0.0761354	standard
3.80355	0.0625672	standard
3.98572	0.0238731	standard
4.00196	0.05916	standard
4.02984	0.214652	standard
4.0649	0.420489	standard
4.07834	0.407227	standard
4.08743	0.373871	standard
4.10038	0.407886	standard
4.10878	0.42403	standard
4.12896	0.203126	standard
4.14292	0.260819	standard
4.17582	0.185016	standard
4.21045	0.023014	standard
7.02035	0.772541	standard
7.06394	1.0	standard
7.09616	0.324473	standard
7.34478	0.474544	standard
7.38719	0.589418	standard
7.42835	0.285832	standard
3.65896	0.0740455	standard
3.6782	0.0948073	standard
3.69728	0.229859	standard
3.70467	0.141929	standard
3.71027	0.14827	standard
3.71751	0.276408	standard
3.73063	0.293112	standard
3.74511	0.308809	standard
3.76903	0.0814508	standard
3.77576	0.0597519	standard
3.78463	0.0772958	standard
3.99606	0.00778825	standard
4.01722	0.0821602	standard
4.03828	0.1972	standard
4.04831	0.0943827	standard
4.06699	0.405597	standard
4.08636	0.199653	standard
4.09138	0.171216	standard
4.10321	0.185434	standard
4.12176	0.116086	standard
4.13637	0.227965	standard
4.1437	0.219235	standard
4.16626	0.185887	standard
4.17349	0.10052	standard
4.192	0.017105	standard
4.20115	0.00970813	standard
7.02913	0.584949	standard
7.05875	1.00006	standard
7.08483	0.245016	standard
7.35694	0.368911	standard
7.38527	0.501967	standard
7.413	0.264852	standard
3.66837	0.143769	standard
3.68337	0.164651	standard
3.69744	0.330309	standard
3.71273	0.360482	standard
3.73454	0.392764	standard
3.74616	0.420643	standard
3.76376	0.142901	standard
3.77541	0.140925	standard
4.02535	0.146222	standard
4.04197	0.290813	standard
4.04994	0.155947	standard
4.06624	0.598715	standard
4.07563	0.249	standard
4.07796	0.242118	standard
4.08246	0.213772	standard
4.0865	0.241744	standard
4.09865	0.208398	standard
4.11441	0.110504	standard
4.12018	0.0625998	standard
4.13746	0.335129	standard
4.14457	0.309438	standard
4.16183	0.255322	standard
4.1689	0.169788	standard
4.1853	0.0161321	standard
4.19411	0.00766013	standard
7.03283	0.764488	standard
7.04033	0.385383	standard
7.05531	1.0	standard
7.07892	0.327872	standard
7.36339	0.504335	standard
7.38446	0.718964	standard
7.40551	0.39789	standard
3.67391	0.19511	standard
3.68621	0.21446	standard
3.69739	0.399409	standard
3.70953	0.420163	standard
3.73733	0.432356	standard
3.74687	0.460681	standard
3.76083	0.198996	standard
3.77012	0.198698	standard
4.03038	0.18959	standard
4.04397	0.341151	standard
4.05074	0.212238	standard
4.06422	0.540744	standard
4.07358	0.211851	standard
4.077	0.240486	standard
4.07915	0.238493	standard
4.08334	0.227209	standard
4.08666	0.271343	standard
4.09623	0.218917	standard
4.10921	0.106206	standard
4.12128	0.031488	standard
4.13912	0.411148	standard
4.14534	0.357787	standard
4.15933	0.299717	standard
4.16555	0.232478	standard
4.18302	0.0108112	standard
7.03515	0.847349	standard
7.04471	0.431237	standard
7.05265	1.00001	standard
7.05988	0.729565	standard
7.07531	0.363857	standard
7.36739	0.567486	standard
7.38423	0.839831	standard
7.40106	0.473369	standard
3.67751	0.224307	standard
3.68791	0.246892	standard
3.69708	0.427626	standard
3.70732	0.444158	standard
3.73938	0.440198	standard
3.74742	0.465677	standard
3.75895	0.237544	standard
3.76681	0.235216	standard
4.03377	0.216711	standard
4.0452	0.362744	standard
4.05107	0.257284	standard
4.06247	0.528909	standard
4.07031	0.189669	standard
4.07595	0.202604	standard
4.0781	0.231219	standard
4.08009	0.23172	standard
4.0839	0.229215	standard
4.08671	0.281227	standard
4.09456	0.226543	standard
4.10556	0.0990235	standard
4.121	0.0178363	standard
4.14047	0.434082	standard
4.14604	0.375994	standard
4.15779	0.321811	standard
4.16329	0.267034	standard
4.18244	0.0068048	standard
7.03666	0.851284	standard
7.05099	1.00019	standard
7.06006	0.710976	standard
7.07286	0.376396	standard
7.37006	0.595707	standard
7.38403	0.878188	standard
7.39815	0.507106	standard
3.68006	0.211654	standard
3.68904	0.224955	standard
3.69679	0.372624	standard
3.70567	0.384883	standard
3.74089	0.377125	standard
3.74784	0.396978	standard
3.75767	0.226397	standard
3.7645	0.222293	standard
4.03619	0.202555	standard
4.04602	0.321526	standard
4.05124	0.245717	standard
4.06109	0.444706	standard
4.07223	0.141165	standard
4.07901	0.191845	standard
4.08106	0.197979	standard
4.0843	0.197165	standard
4.08678	0.253132	standard
4.09335	0.194603	standard
4.10289	0.0840357	standard
4.11164	0.0106372	standard
4.1205	0.00972714	standard
4.14161	0.379924	standard
4.14657	0.331162	standard
4.15671	0.288249	standard
4.16164	0.249732	standard
7.03777	0.698737	standard
7.04954	1.00008	standard
7.06014	0.609607	standard
7.07108	0.327006	standard
7.37198	0.52001	standard
7.38407	0.782351	standard
7.39607	0.449766	standard
3.68108	0.216699	standard
3.68946	0.230648	standard
3.69667	0.369564	standard
3.70499	0.379451	standard
3.74156	0.378632	standard
3.74801	0.391771	standard
3.75717	0.23091	standard
3.76358	0.2224	standard
4.03713	0.207509	standard
4.04636	0.322251	standard
4.05127	0.253653	standard
4.0605	0.435822	standard
4.07312	0.130318	standard
4.07952	0.190374	standard
4.08136	0.197748	standard
4.08431	0.193812	standard
4.08686	0.250725	standard
4.09291	0.196792	standard
4.1018	0.0844608	standard
4.11196	0.008426	standard
4.1202	0.00767702	standard
4.14211	0.377186	standard
4.14682	0.330147	standard
4.15621	0.289845	standard
4.16095	0.251265	standard
7.03828	0.674596	standard
7.04984	1.00004	standard
7.06017	0.602561	standard
7.07038	0.324198	standard
7.37277	0.516947	standard
7.38395	0.784177	standard
7.39523	0.451827	standard
3.68192	0.238893	standard
3.68983	0.251043	standard
3.69657	0.38996	standard
3.7044	0.398722	standard
3.74213	0.399479	standard
3.74821	0.412139	standard
3.75675	0.251915	standard
3.76276	0.242757	standard
4.03798	0.225551	standard
4.04664	0.34395	standard
4.05127	0.275872	standard
4.05996	0.455224	standard
4.07381	0.133168	standard
4.07973	0.198109	standard
4.08171	0.207211	standard
4.08673	0.267999	standard
4.09251	0.20777	standard
4.10081	0.0912394	standard
4.11389	0.00664162	standard
4.12	0.00673502	standard
4.14255	0.396906	standard
4.14702	0.351032	standard
4.15592	0.31116	standard
4.16033	0.273858	standard
7.03864	0.68983	standard
7.05041	1.00055	standard
7.06019	0.640892	standard
7.06979	0.344087	standard
7.37346	0.548302	standard
7.38394	0.828036	standard
7.39448	0.485218	standard
3.68333	0.299101	standard
3.6904	0.311487	standard
3.69634	0.464577	standard
3.70338	0.463309	standard
3.74305	0.468789	standard
3.74851	0.475489	standard
3.75608	0.311533	standard
3.76147	0.302648	standard
4.03936	0.280023	standard
4.04708	0.412143	standard
4.05127	0.343669	standard
4.05899	0.525303	standard
4.0751	0.147866	standard
4.08046	0.233498	standard
4.0821	0.244422	standard
4.08473	0.239795	standard
4.08686	0.3273	standard
4.09189	0.252175	standard
4.09923	0.108383	standard
4.14335	0.470401	standard
4.14735	0.420573	standard
4.15532	0.376327	standard
4.15932	0.33519	standard
7.03962	0.792383	standard
7.04834	0.876905	standard
7.05004	0.905345	standard
7.06022	0.758624	standard
7.06872	0.407691	standard
7.3746	0.650945	standard
7.38393	1.00003	standard
7.39324	0.588757	standard
3.68393	0.306394	standard
3.69067	0.318975	standard
3.69629	0.47192	standard
3.70294	0.462487	standard
3.74349	0.471263	standard
3.74861	0.476928	standard
3.75581	0.319785	standard
3.76091	0.310516	standard
4.03993	0.287833	standard
4.04728	0.416997	standard
4.05124	0.35217	standard
4.05859	0.521913	standard
4.0757	0.146283	standard
4.08072	0.232682	standard
4.08244	0.250087	standard
4.08482	0.244466	standard
4.08685	0.335381	standard
4.09158	0.251918	standard
4.0932	0.188028	standard
4.09863	0.108915	standard
4.14369	0.471284	standard
4.14755	0.424206	standard
4.15502	0.382039	standard
4.15885	0.340732	standard
7.03796	0.714368	standard
7.04006	0.776772	standard
7.04791	0.84131	standard
7.04977	0.839728	standard
7.0518	0.577195	standard
7.06023	0.766802	standard
7.0683	0.411807	standard
7.37509	0.657924	standard
7.38391	1.00001	standard
7.39276	0.597612	standard
3.6845	0.305465	standard
3.69087	0.317697	standard
3.69619	0.460858	standard
3.70256	0.452879	standard
3.74384	0.45885	standard
3.74873	0.466301	standard
3.75554	0.31812	standard
3.76041	0.309281	standard
4.04048	0.287169	standard
4.04743	0.410184	standard
4.05125	0.349964	standard
4.0582	0.505679	standard
4.07619	0.140772	standard
4.08102	0.229752	standard
4.08263	0.24889	standard
4.08494	0.239219	standard
4.08688	0.326414	standard
4.09134	0.252364	standard
4.09804	0.106913	standard
4.14404	0.461339	standard
4.14765	0.41787	standard
4.15482	0.377142	standard
4.15848	0.338642	standard
7.0382	0.69821	standard
7.03902	0.692213	standard
7.04045	0.746439	standard
7.04752	0.796143	standard
7.04943	0.793373	standard
7.05244	0.482511	standard
7.06025	0.754398	standard
7.06791	0.40405	standard
7.37548	0.646786	standard
7.38394	1.00004	standard
7.39237	0.585995	standard
3.68683	0.324167	standard
3.69171	0.337645	standard
3.6958	0.448123	standard
3.70073	0.440553	standard
3.74552	0.444732	standard
3.74933	0.452931	standard
3.75452	0.336921	standard
3.7583	0.328121	standard
4.04273	0.307986	standard
4.04809	0.413492	standard
4.0511	0.367824	standard
4.05649	0.476644	standard
4.07846	0.131442	standard
4.0822	0.222237	standard
4.08352	0.251453	standard
4.08527	0.234505	standard
4.08679	0.331916	standard
4.09025	0.246098	standard
4.09537	0.107615	standard
4.1455	0.449897	standard
4.14835	0.417818	standard
4.15383	0.385812	standard
4.1567	0.352505	standard
7.03916	0.66637	standard
7.04156	0.711385	standard
7.04641	0.724077	standard
7.04852	0.712256	standard
7.05432	0.408287	standard
7.06029	0.753422	standard
7.06622	0.387677	standard
7.37735	0.629243	standard
7.38386	1.00036	standard
7.39033	0.621961	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

(S)-3-Phenoxypropane-1,2-diol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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