2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01537
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
	Note 1	Oscar Li

Sample description:

Compound	Type	Concentration
2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol	solute	100mM
Methanol-d4	solvent	100.0%
TMS	reference	0.05%

Show/Hide Spin System Matrix

Spin System Matrix

	22	23	24	25	26	27	28	29	30
22	6.717	8.238	2.244	0	0	0	0	0	0
23	0	6.758	0	0	0	0	0	0	0
24	0	0	6.834	0	0	0	0	0	0
25	0	0	0	5.925	2.102	0	0	0	0
26	0	0	0	0	5.853	0	0	0	0
27	0	0	0	0	0	2.844	-16.277	5.491	0
28	0	0	0	0	0	0	2.505	8.085	0
29	0	0	0	0	0	0	0	3.974	7.468
30	0	0	0	0	0	0	0	0	4.563

Spectra

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

PPM	Amplitude	Peak Type
2.47945	0.33336	standard
2.49562	0.336756	standard
2.51199	0.404367	standard
2.52815	0.401615	standard
2.82344	0.406248	standard
2.83444	0.408163	standard
2.85597	0.33941	standard
2.86697	0.337176	standard
3.95337	0.187361	standard
3.96455	0.235792	standard
3.96877	0.352433	standard
3.97994	0.352998	standard
3.98424	0.244146	standard
3.9954	0.196525	standard
4.55602	0.75083	standard
4.57099	0.715277	standard
5.8509	0.794913	standard
5.85488	0.864999	standard
5.92328	0.865002	standard
5.92726	0.794915	standard
6.70498	0.266132	standard
6.70919	0.279102	standard
6.72144	0.552203	standard
6.72565	0.590721	standard
6.75181	1.0	standard
6.76826	0.470917	standard
6.83217	0.849451	standard
6.83632	0.800675	standard
2.10383	0.034379	standard
2.29611	0.0400701	standard
2.50829	0.231898	standard
2.66958	0.324817	standard
2.70067	0.380728	standard
2.79969	0.314863	standard
3.06946	0.0393411	standard
3.20644	0.0394602	standard
3.71286	0.0837611	standard
3.85366	0.085525	standard
3.89977	0.172573	standard
4.03757	0.148307	standard
4.09006	0.120104	standard
4.22693	0.096641	standard
4.48617	0.385595	standard
4.67075	0.205106	standard
5.87317	0.636258	standard
5.905	0.636288	standard
6.74667	1.0	standard
6.81695	0.487283	standard
6.83048	0.488606	standard
2.25304	0.0592863	standard
2.38424	0.066706	standard
2.52367	0.238392	standard
2.65546	0.306584	standard
2.70859	0.263968	standard
2.80042	0.290529	standard
2.97945	0.063009	standard
3.07148	0.0650541	standard
3.79902	0.085115	standard
3.8933	0.0956184	standard
3.92501	0.174953	standard
4.01777	0.157212	standard
4.05339	0.120094	standard
4.14619	0.0932261	standard
4.50814	0.386682	standard
4.63203	0.255325	standard
5.83381	0.267024	standard
5.86659	0.533268	standard
5.91157	0.533313	standard
5.94435	0.267134	standard
6.58889	0.0238551	standard
6.60307	0.0242871	standard
6.74324	1.0	standard
6.83184	0.481461	standard
2.3234	0.0777486	standard
2.42285	0.0863216	standard
2.52663	0.231831	standard
2.62615	0.270753	standard
2.73543	0.239075	standard
2.8043	0.269399	standard
2.93865	0.0812198	standard
3.00763	0.084775	standard
3.84274	0.0858226	standard
3.91316	0.0994103	standard
3.93773	0.173228	standard
4.00735	0.158979	standard
4.03447	0.118101	standard
4.10415	0.0913115	standard
4.5206	0.377926	standard
4.61371	0.277758	standard
5.83881	0.289409	standard
5.86363	0.489566	standard
5.91453	0.489594	standard
5.93936	0.289466	standard
6.62222	0.0293323	standard
6.74142	1.0	standard
6.82927	0.485895	standard
2.34596	0.0856343	standard
2.43464	0.0943294	standard
2.52672	0.229061	standard
2.61538	0.261907	standard
2.74521	0.234968	standard
2.80644	0.262117	standard
2.92586	0.0894491	standard
2.9872	0.0928181	standard
3.85731	0.0863572	standard
3.91986	0.101398	standard
3.94191	0.172864	standard
4.00379	0.16009	standard
4.02799	0.117884	standard
4.08998	0.0914874	standard
4.52496	0.375942	standard
4.60777	0.286385	standard
5.84042	0.298877	standard
5.86261	0.478144	standard
5.91555	0.478167	standard
5.93774	0.298921	standard
6.63298	0.030534	standard
6.65376	0.0311701	standard
6.74108	1.0	standard
6.82657	0.473663	standard
2.36372	0.0961543	standard
2.44366	0.105178	standard
2.52638	0.235459	standard
2.60635	0.264685	standard
2.75339	0.240366	standard
2.80848	0.265508	standard
2.91604	0.0999843	standard
2.97114	0.10388	standard
3.86901	0.090175	standard
3.92524	0.106649	standard
3.94529	0.179555	standard
4.00091	0.167265	standard
4.0228	0.122279	standard
4.07858	0.0949711	standard
4.52853	0.389083	standard
4.60309	0.304678	standard
5.84173	0.319499	standard
5.8617	0.487952	standard
5.91646	0.487973	standard
5.93643	0.319535	standard
6.64233	0.0354682	standard
6.65959	0.0361821	standard
6.74129	1.0	standard
6.82616	0.445923	standard
2.43869	0.217485	standard
2.47901	0.229984	standard
2.52007	0.347331	standard
2.56033	0.364701	standard
2.79468	0.351001	standard
2.82213	0.36887	standard
2.87601	0.224412	standard
2.90351	0.228944	standard
3.92175	0.149032	standard
3.94967	0.181909	standard
3.96012	0.286983	standard
3.98789	0.277192	standard
3.99903	0.194201	standard
4.02683	0.153579	standard
4.54536	0.6106	standard
4.58267	0.540274	standard
5.84763	0.584483	standard
5.85768	0.72366	standard
5.92049	0.72367	standard
5.93054	0.584496	standard
6.68309	0.113472	standard
6.69233	0.116686	standard
6.72435	0.561738	standard
6.73358	0.703626	standard
6.74635	1.0	standard
6.78715	0.190885	standard
6.83001	0.678502	standard
6.83889	0.607798	standard
2.46175	0.275035	standard
2.48868	0.277778	standard
2.51595	0.378445	standard
2.54293	0.376754	standard
2.81025	0.380543	standard
2.82858	0.382732	standard
2.8645	0.280348	standard
2.88283	0.277684	standard
3.9393	0.163636	standard
3.95792	0.206111	standard
3.96499	0.317113	standard
3.98356	0.318003	standard
3.99079	0.218157	standard
4.00938	0.17683	standard
4.55126	0.675104	standard
4.57615	0.624059	standard
5.84949	0.68419	standard
5.85613	0.789192	standard
5.92203	0.787122	standard
5.92878	0.681618	standard
6.69574	0.176786	standard
6.7023	0.184206	standard
6.72313	0.556166	standard
6.72967	0.628763	standard
6.74889	1.00019	standard
6.77625	0.298756	standard
6.83105	0.75627	standard
6.83761	0.694132	standard
2.47291	0.306643	standard
2.49304	0.30971	standard
2.51357	0.390761	standard
2.5338	0.388455	standard
2.81838	0.392715	standard
2.83215	0.394686	standard
2.85914	0.312339	standard
2.87282	0.309998	standard
3.94812	0.176191	standard
3.96201	0.220653	standard
3.96738	0.33822	standard
3.98128	0.334114	standard
3.98679	0.229985	standard
4.00066	0.186903	standard
4.55423	0.713899	standard
4.57288	0.672304	standard
5.85033	0.742225	standard
5.85536	0.824502	standard
5.9228	0.824505	standard
5.92783	0.742228	standard
6.70164	0.22604	standard
6.70669	0.236691	standard
6.72217	0.549469	standard
6.72731	0.59998	standard
6.75057	1.00047	standard
6.77118	0.390847	standard
6.8317	0.80759	standard
6.83683	0.748351	standard
2.47945	0.333395	standard
2.49562	0.336789	standard
2.51199	0.404385	standard
2.52815	0.401635	standard
2.82344	0.406264	standard
2.83444	0.408179	standard
2.85597	0.339441	standard
2.86697	0.337209	standard
3.95337	0.187371	standard
3.96455	0.235778	standard
3.96877	0.352415	standard
3.97994	0.35298	standard
3.98424	0.24413	standard
3.9954	0.196533	standard
4.55602	0.750881	standard
4.57099	0.715336	standard
5.8509	0.794925	standard
5.85488	0.865004	standard
5.92328	0.865006	standard
5.92727	0.794927	standard
6.70498	0.26617	standard
6.70919	0.279139	standard
6.72144	0.552171	standard
6.72565	0.590679	standard
6.75181	1.0	standard
6.76826	0.471017	standard
6.83217	0.849456	standard
6.83632	0.800686	standard
2.48372	0.35324	standard
2.49721	0.35681	standard
2.51089	0.41599	standard
2.52428	0.412993	standard
2.82681	0.417702	standard
2.83602	0.419609	standard
2.85398	0.35967	standard
2.8631	0.357501	standard
3.95684	0.19598	standard
3.9662	0.24589	standard
3.96975	0.373577	standard
3.97898	0.373097	standard
3.98269	0.250841	standard
3.99194	0.204079	standard
4.55731	0.779946	standard
4.5697	0.748897	standard
5.85117	0.828731	standard
5.8546	0.890527	standard
5.92356	0.890529	standard
5.92699	0.828733	standard
6.70714	0.299011	standard
6.71069	0.312952	standard
6.72093	0.554628	standard
6.72447	0.585295	standard
6.75275	1.00113	standard
6.76643	0.531456	standard
6.83246	0.876537	standard
6.83599	0.835393	standard
2.48679	0.368456	standard
2.4983	0.372169	standard
2.51	0.424567	standard
2.5216	0.421333	standard
2.82929	0.426495	standard
2.83711	0.428395	standard
2.8525	0.374844	standard
2.86042	0.372679	standard
3.95942	0.206242	standard
3.96737	0.257788	standard
3.97042	0.381763	standard
3.97835	0.380466	standard
3.98152	0.254738	standard
3.98946	0.206144	standard
4.5581	0.787899	standard
4.56881	0.787899	standard
5.85146	0.86441	standard
5.85431	0.918703	standard
5.92386	0.918705	standard
5.9267	0.864412	standard
6.70872	0.325192	standard
6.71179	0.339856	standard
6.72042	0.555529	standard
6.72348	0.580449	standard
6.75339	1.0	standard
6.76514	0.578296	standard
6.83275	0.900757	standard
6.83575	0.865666	standard
2.48798	0.375205	standard
2.49879	0.379	standard
2.5097	0.428709	standard
2.52051	0.425387	standard
2.83028	0.430532	standard
2.83761	0.432437	standard
2.852	0.381885	standard
2.85933	0.379748	standard
3.96041	0.209047	standard
3.96786	0.262224	standard
3.97067	0.391303	standard
3.9781	0.389863	standard
3.98103	0.258841	standard
3.98847	0.20894	standard
4.5585	0.798904	standard
4.56841	0.798903	standard
5.85156	0.878037	standard
5.85421	0.929474	standard
5.92395	0.929475	standard
5.92661	0.878037	standard
6.70931	0.336577	standard
6.71219	0.351282	standard
6.72032	0.560197	standard
6.72309	0.582807	standard
6.75369	1.0	standard
6.76465	0.598968	standard
6.83284	0.910859	standard
6.83566	0.877874	standard
2.48907	0.38302	standard
2.49919	0.386893	standard
2.50941	0.43433	standard
2.51952	0.430909	standard
2.83117	0.436232	standard
2.83801	0.438148	standard
2.8515	0.389895	standard
2.85834	0.387759	standard
3.9613	0.212569	standard
3.96825	0.264912	standard
3.97093	0.402252	standard
3.97791	0.391136	standard
3.98063	0.26367	standard
3.98757	0.212516	standard
4.5588	0.812138	standard
4.56812	0.812138	standard
5.85165	0.888249	standard
5.85422	0.937884	standard
5.92394	0.937885	standard
5.92652	0.88825	standard
6.7098	0.349067	standard
6.71249	0.36379	standard
6.72011	0.560118	standard
6.7228	0.581032	standard
6.75394	1.00201	standard
6.76425	0.620277	standard
6.83289	0.923995	standard
6.83557	0.890852	standard
2.49086	0.392217	standard
2.49979	0.396116	standard
2.50891	0.439089	standard
2.51784	0.435595	standard
2.83256	0.440713	standard
2.8387	0.442647	standard
2.85071	0.399241	standard
2.85675	0.397132	standard
3.96269	0.215956	standard
3.96893	0.269125	standard
3.97132	0.399633	standard
3.97749	0.410487	standard
3.97996	0.266637	standard
3.98609	0.216176	standard
4.55929	0.825773	standard
4.56762	0.825772	standard
5.85184	0.915099	standard
5.85402	0.959472	standard
5.92414	0.959473	standard
5.92632	0.9151	standard
6.71069	0.36621	standard
6.71309	0.38093	standard
6.71981	0.559203	standard
6.72221	0.576744	standard
6.75438	1.0	standard
6.76356	0.650372	standard
6.83308	0.940504	standard
6.83542	0.908449	standard
2.49155	0.397204	standard
2.50008	0.401166	standard
2.50871	0.44231	standard
2.51724	0.438738	standard
2.83325	0.444266	standard
2.839	0.446214	standard
2.85031	0.404072	standard
2.85616	0.401905	standard
3.96339	0.218372	standard
3.96922	0.272177	standard
3.97148	0.41191	standard
3.97736	0.398162	standard
3.97966	0.270678	standard
3.98549	0.218306	standard
4.55949	0.833966	standard
4.56742	0.833966	standard
5.85183	0.913935	standard
5.85403	0.95704	standard
5.92424	0.965926	standard
5.92632	0.923252	standard
6.71098	0.379883	standard
6.71329	0.38222	standard
6.71971	0.563826	standard
6.72191	0.580071	standard
6.75458	1.0	standard
6.76326	0.665297	standard
6.83308	0.935569	standard
6.83538	0.919908	standard
2.49225	0.401546	standard
2.50028	0.405498	standard
2.50851	0.44494	standard
2.51655	0.441356	standard
2.83375	0.446865	standard
2.8392	0.448792	standard
2.85001	0.408365	standard
2.85556	0.406228	standard
3.96388	0.219912	standard
3.96952	0.276827	standard
3.97161	0.398031	standard
3.9772	0.410979	standard
3.97936	0.273703	standard
3.9849	0.220159	standard
4.55969	0.840749	standard
4.56722	0.840749	standard
5.85194	0.930928	standard
5.85393	0.971707	standard
5.92424	0.971708	standard
5.92623	0.930929	standard
6.71138	0.390175	standard
6.71348	0.39269	standard
6.71961	0.5713	standard
6.72171	0.57095	standard
6.75478	1.0	standard
6.76301	0.680056	standard
6.83318	0.94176	standard
6.83528	0.941745	standard
2.49334	0.40908	standard
2.50068	0.413148	standard
2.50812	0.449547	standard
2.51546	0.445825	standard
2.83474	0.451464	standard
2.83969	0.453419	standard
2.84952	0.41639	standard
2.85447	0.414266	standard
3.96487	0.223306	standard
3.9699	0.277579	standard
3.97187	0.408259	standard
3.97695	0.424329	standard
3.97887	0.279235	standard
3.984	0.223017	standard
4.56009	0.853168	standard
4.56683	0.853168	standard
5.85203	0.947211	standard
5.85383	0.984786	standard
5.92433	0.984786	standard
5.92613	0.947212	standard
6.71187	0.403309	standard
6.71378	0.406223	standard
6.71941	0.571517	standard
6.72132	0.570532	standard
6.75508	1.0	standard
6.76252	0.704066	standard
6.83327	0.955251	standard
6.83518	0.955239	standard
2.49512	0.421331	standard
2.50137	0.425562	standard
2.50762	0.457108	standard
2.51387	0.453182	standard
2.83623	0.459158	standard
2.84039	0.461126	standard
2.84873	0.429013	standard
2.85289	0.426899	standard
3.96636	0.228554	standard
3.97058	0.281606	standard
3.97229	0.436451	standard
3.97655	0.419928	standard
3.97819	0.285464	standard
3.98252	0.228217	standard
4.56058	0.872702	standard
4.56633	0.872702	standard
5.85212	0.95972	standard
5.85374	0.992875	standard
5.92442	0.992876	standard
5.92605	0.95972	standard
6.71265	0.419719	standard
6.71439	0.424016	standard
6.719	0.565721	standard
6.72073	0.563242	standard
6.75557	1.0	standard
6.76192	0.742655	standard
6.83336	0.965144	standard
6.83509	0.965136	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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