5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01470
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
	Note 1	Processed by Tevin Li

Sample description:

Compound	Type	Concentration
5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one	solute	100mM
Methanol-d4	solvent	100.0%
TMS	reference	0.05%

Show/Hide Spin System Matrix

Spin System Matrix

	21	22	23	24	25	26	27	28	29
21	7.301	2.041	7.878	0	0	0	0	0	0
22	0	7.302	0	9.147	0	0	0	0	0
23	0	0	6.812	1.899	0	0	0	0	0
24	0	0	0	6.811	0	0	0	0	0
25	0	0	0	0	5.877	2.808	0	0	0
26	0	0	0	0	0	5.887	0	0	0
27	0	0	0	0	0	0	2.672	-16.905	2.897
28	0	0	0	0	0	0	0	3.094	13.202
29	0	0	0	0	0	0	0	0	5.311

Spectra

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

PPM	Amplitude	Peak Type
2.65156	0.304175	standard
2.65728	0.305925	standard
2.68538	0.356575	standard
2.6911	0.354872	standard
3.06495	0.338759	standard
3.09124	0.346456	standard
3.09876	0.299737	standard
3.12506	0.290498	standard
5.29537	0.330764	standard
5.30109	0.331533	standard
5.32175	0.331534	standard
5.32747	0.330766	standard
5.87337	0.388994	standard
5.87888	1.00005	standard
5.88481	1.00005	standard
5.89031	0.388994	standard
6.80284	0.894812	standard
6.81988	0.969872	standard
7.29302	0.988358	standard
7.31	0.900249	standard
2.31118	0.0250292	standard
2.4251	0.050987	standard
2.73175	0.227835	standard
2.82565	0.295808	standard
2.8415	0.294765	standard
3.10809	0.226101	standard
3.24175	0.0190402	standard
3.52865	0.0621	standard
4.72746	0.00714612	standard
5.12401	0.149938	standard
5.23808	0.13602	standard
5.41034	0.117184	standard
5.52432	0.112152	standard
5.88184	1.0	standard
6.68122	0.216459	standard
6.7221	0.105569	standard
6.8971	0.538505	standard
7.21607	0.535846	standard
7.39048	0.103437	standard
7.43117	0.217774	standard
2.45495	0.049195	standard
2.5188	0.0677796	standard
2.73611	0.208849	standard
2.79998	0.201681	standard
2.89075	0.199876	standard
3.09461	0.204313	standard
3.17177	0.042667	standard
3.3757	0.075078	standard
5.18324	0.144635	standard
5.24709	0.138883	standard
5.38705	0.122401	standard
5.45081	0.119917	standard
5.88184	1.0	standard
6.73005	0.270454	standard
6.75507	0.123357	standard
6.87272	0.49278	standard
7.24037	0.492603	standard
7.35783	0.121424	standard
7.3827	0.27242	standard
2.51911	0.0675654	standard
2.56242	0.0805595	standard
2.73015	0.198638	standard
2.77348	0.189464	standard
2.93263	0.184912	standard
3.09015	0.192136	standard
3.14359	0.0615792	standard
3.30121	0.085384	standard
5.21408	0.143811	standard
5.25751	0.142443	standard
5.37158	0.126493	standard
5.41501	0.124801	standard
5.88184	1.0	standard
6.75243	0.302744	standard
6.77001	0.135081	standard
6.8591	0.472892	standard
7.25389	0.474145	standard
7.34266	0.132611	standard
7.36041	0.305436	standard
2.53904	0.0749489	standard
2.57641	0.0860011	standard
2.72668	0.194874	standard
2.76405	0.186233	standard
2.94791	0.180656	standard
3.08916	0.188364	standard
3.13548	0.069276	standard
3.27681	0.089854	standard
5.2246	0.144276	standard
5.26187	0.143848	standard
5.36583	0.128588	standard
5.40311	0.127094	standard
5.88184	1.0	standard
6.75959	0.315234	standard
6.85434	0.468217	standard
7.25862	0.470548	standard
7.35321	0.318261	standard
2.5545	0.0815438	standard
2.58732	0.0910494	standard
2.72341	0.192642	standard
2.75622	0.1842	standard
2.96061	0.177867	standard
3.08857	0.185721	standard
3.12944	0.0762115	standard
3.25747	0.093945	standard
5.23302	0.145087	standard
5.26574	0.145721	standard
5.36097	0.130869	standard
5.39379	0.12957	standard
5.88184	1.0	standard
6.76521	0.327009	standard
6.85043	0.466429	standard
7.26256	0.46916	standard
7.34765	0.329735	standard
2.61805	0.139281	standard
2.63296	0.143065	standard
2.70256	0.211462	standard
2.71746	0.207813	standard
3.02309	0.198467	standard
3.08857	0.205273	standard
3.10757	0.135881	standard
3.17306	0.139429	standard
5.27169	0.178947	standard
5.28659	0.179465	standard
5.33715	0.172908	standard
5.35205	0.172226	standard
5.86711	0.122585	standard
5.88184	1.0	standard
5.89657	0.122585	standard
6.78933	0.457208	standard
6.83185	0.551356	standard
7.28108	0.55835	standard
7.32354	0.462653	standard
2.63709	0.218371	standard
2.64685	0.221288	standard
2.69342	0.287395	standard
2.70319	0.284587	standard
3.04601	0.273756	standard
3.08985	0.277691	standard
3.10233	0.216589	standard
3.14618	0.211184	standard
5.28477	0.253786	standard
5.29453	0.253832	standard
5.32861	0.253808	standard
5.33837	0.25319	standard
5.87057	0.223087	standard
5.87989	1.00013	standard
5.88379	1.00013	standard
5.89311	0.223087	standard
6.7969	0.677686	standard
6.82527	0.769987	standard
7.28763	0.782261	standard
7.31595	0.686224	standard
2.64621	0.26953	standard
2.6534	0.271645	standard
2.68846	0.330067	standard
2.69566	0.328015	standard
3.05771	0.313824	standard
3.09065	0.320257	standard
3.09995	0.266361	standard
3.13289	0.25812	standard
5.29141	0.300152	standard
5.29861	0.300867	standard
5.32433	0.30087	standard
5.33153	0.300156	standard
5.87233	0.312283	standard
5.87931	1.00068	standard
5.88437	1.00068	standard
5.89136	0.312283	standard
6.80066	0.806284	standard
6.82191	0.896259	standard
7.291	0.908861	standard
7.31224	0.813391	standard
2.65156	0.304211	standard
2.65728	0.305963	standard
2.68528	0.356022	standard
2.6911	0.35431	standard
3.06495	0.338792	standard
3.09124	0.346723	standard
3.09866	0.300049	standard
3.12506	0.290531	standard
5.29537	0.330798	standard
5.30109	0.331573	standard
5.32165	0.331039	standard
5.32747	0.330251	standard
5.87337	0.389064	standard
5.87888	1.00005	standard
5.88481	1.00005	standard
5.89031	0.389064	standard
6.80288	0.890891	standard
6.81988	0.969947	standard
7.29304	0.984887	standard
7.31	0.900404	standard
2.65503	0.318022	standard
2.65986	0.319272	standard
2.68319	0.362546	standard
2.68803	0.361349	standard
3.06971	0.344841	standard
3.09174	0.353921	standard
3.09787	0.313996	standard
3.1199	0.303553	standard
5.29795	0.340669	standard
5.30278	0.341482	standard
5.31996	0.341483	standard
5.3248	0.34067	standard
5.87405	0.436374	standard
5.87867	0.970869	standard
5.88501	0.970869	standard
5.88963	0.436374	standard
6.80432	0.916038	standard
6.81849	0.989437	standard
7.2944	1.00146	standard
7.30851	0.919169	standard
2.6575	0.325622	standard
2.66165	0.326665	standard
2.68171	0.365435	standard
2.68575	0.364449	standard
3.07318	0.346767	standard
3.09203	0.355984	standard
3.09738	0.32096	standard
3.11623	0.310585	standard
5.29993	0.3463	standard
5.30397	0.347116	standard
5.31877	0.347116	standard
5.32281	0.346301	standard
5.87443	0.469598	standard
5.87847	0.940781	standard
5.88522	0.940781	standard
5.88925	0.469598	standard
6.80532	0.927436	standard
6.80741	0.403211	standard
6.8175	0.985123	standard
7.29539	1.00169	standard
7.30751	0.918409	standard
2.65849	0.329967	standard
2.66234	0.330937	standard
2.68101	0.366775	standard
2.68486	0.365847	standard
3.07457	0.34866	standard
3.09223	0.358243	standard
3.09718	0.325183	standard
3.11474	0.314498	standard
5.30062	0.34874	standard
5.30447	0.349575	standard
5.31828	0.349575	standard
5.32212	0.348741	standard
5.87463	0.486897	standard
5.87837	0.932266	standard
5.88532	0.932266	standard
5.88906	0.486897	standard
6.8058	0.919172	standard
6.81711	0.986848	standard
7.29579	1.00176	standard
7.30707	0.908158	standard
2.65939	0.334057	standard
2.66294	0.334957	standard
2.68051	0.368946	standard
2.68406	0.368084	standard
3.07586	0.350211	standard
3.09233	0.35991	standard
3.09698	0.328594	standard
3.11345	0.317848	standard
5.30131	0.350959	standard
5.30496	0.351831	standard
5.31778	0.351831	standard
5.32143	0.35096	standard
5.87482	0.503533	standard
5.87827	0.924924	standard
5.88542	0.924924	standard
5.88886	0.503533	standard
6.8061	0.93146	standard
6.80795	0.411159	standard
6.81678	0.988428	standard
7.29618	1.00199	standard
7.30672	0.920155	standard
2.66077	0.337098	standard
2.66403	0.337913	standard
2.67962	0.369435	standard
2.68277	0.368667	standard
3.07784	0.350655	standard
3.09253	0.360479	standard
3.09668	0.332347	standard
3.11127	0.321603	standard
5.3024	0.353097	standard
5.30566	0.353972	standard
5.31708	0.353973	standard
5.32034	0.353097	standard
5.87502	0.523637	standard
5.87817	0.904695	standard
5.88552	0.904695	standard
5.88867	0.523637	standard
6.80669	0.921178	standard
6.80842	0.408276	standard
6.81619	0.989002	standard
7.29667	1.00161	standard
7.30612	0.908873	standard
2.66137	0.340694	standard
2.66443	0.342025	standard
2.67922	0.371708	standard
2.68218	0.370406	standard
3.07874	0.352484	standard
3.09263	0.362251	standard
3.09649	0.335976	standard
3.11038	0.325281	standard
5.3029	0.355992	standard
5.30596	0.356858	standard
5.31678	0.356858	standard
5.31984	0.355992	standard
5.87511	0.53698	standard
5.87807	0.901086	standard
5.88561	0.901086	standard
5.88857	0.53698	standard
6.80699	0.925537	standard
6.81598	0.993574	standard
7.29697	1.00199	standard
7.30585	0.904838	standard
2.66196	0.344552	standard
2.66482	0.345669	standard
2.67883	0.371522	standard
2.68168	0.370423	standard
3.07953	0.352885	standard
3.09273	0.363016	standard
3.09639	0.339218	standard
3.10958	0.328251	standard
5.3033	0.358427	standard
5.30616	0.35927	standard
5.31649	0.359271	standard
5.31935	0.358427	standard
5.87521	0.546181	standard
5.87807	0.895653	standard
5.88561	0.895653	standard
5.88847	0.546181	standard
6.80718	0.918794	standard
6.80873	0.416393	standard
6.81574	0.987349	standard
7.29716	1.00175	standard
7.30563	0.902036	standard
2.66286	0.349705	standard
2.66552	0.350384	standard
2.67823	0.373874	standard
2.68089	0.373225	standard
3.08082	0.355895	standard
3.09282	0.366472	standard
3.09619	0.34477	standard
3.10819	0.333461	standard
5.30409	0.363527	standard
5.30665	0.364388	standard
5.31599	0.363083	standard
5.31865	0.362191	standard
5.87541	0.568519	standard
5.87797	0.891059	standard
5.88571	0.891059	standard
5.88827	0.568519	standard
6.80757	0.912554	standard
6.81539	0.999943	standard
7.29756	1.00172	standard
7.30523	0.891261	standard
2.66424	0.355308	standard
2.66651	0.356186	standard
2.67734	0.377827	standard
2.6795	0.376986	standard
3.0829	0.35838	standard
3.09302	0.368742	standard
3.09589	0.350202	standard
3.10611	0.3392	standard
5.30518	0.367739	standard
5.30735	0.3686	standard
5.31529	0.367053	standard
5.31756	0.366156	standard
5.8756	0.597651	standard
5.87777	0.875131	standard
5.88591	0.875131	standard
5.88808	0.597651	standard
6.80817	0.905513	standard
6.81479	1.00007	standard
7.29815	0.999119	standard
7.30464	0.840215	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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