3,5,7-Trihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00723
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
	Note 1	Oscar Li

Sample description:

Compound	Type	Concentration
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one	solute	100mM
DMSO	solvent	100.0%
TMS	reference	0.05%

Show/Hide Spin System Matrix

Spin System Matrix

	22	23	24	25	26	27
22	6.929	3.352	8.887	0	0	0
23	0	6.929	0	8.996	0	0
24	0	0	8.049	2.9	0	0
25	0	0	0	8.049	0	0
26	0	0	0	0	6.194	2.001
27	0	0	0	0	0	6.443

Spectra

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

PPM	Amplitude	Peak Type
6.1921	0.736986	standard
6.19605	0.736986	standard
6.44116	0.735474	standard
6.44521	0.735474	standard
6.91211	0.086616	standard
6.92033	0.986613	standard
6.92456	0.327894	standard
6.93394	0.327465	standard
6.93817	1.00004	standard
6.94639	0.0936588	standard
8.03182	0.0936537	standard
8.04004	1.00002	standard
8.04428	0.327452	standard
8.05365	0.327428	standard
8.05788	0.999947	standard
8.06611	0.0866533	standard
-0.993111	1.0125e-05	standard
6.16676	0.513389	standard
6.21653	0.736512	standard
6.42069	0.737097	standard
6.47055	0.514357	standard
6.70762	0.0583659	standard
6.80585	0.675125	standard
6.86044	0.241931	standard
6.97621	0.299261	standard
7.03059	1.00001	standard
7.12903	0.109358	standard
7.84919	0.109004	standard
7.94767	0.999844	standard
8.002	0.298725	standard
8.11787	0.240931	standard
8.17241	0.673384	standard
8.27067	0.0558302	standard
-0.82985	4.125e-06	standard
6.17642	0.576243	standard
6.2096	0.734166	standard
6.42762	0.734329	standard
6.4609	0.576477	standard
6.78261	0.0652935	standard
6.84975	0.768339	standard
6.88561	0.266913	standard
6.9633	0.308787	standard
6.99905	1.00001	standard
7.0662	0.101622	standard
7.91201	0.101399	standard
7.97921	0.998453	standard
8.01501	0.308378	standard
8.0927	0.266557	standard
8.12851	0.768748	standard
8.19559	0.0645761	standard
-0.973274	3.125e-06	standard
6.18105	0.611275	standard
6.20594	0.733531	standard
6.43138	0.733709	standard
6.45626	0.611499	standard
6.81986	0.0700796	standard
6.87065	0.821079	standard
6.89736	0.280649	standard
6.9558	0.313355	standard
6.98246	1.00005	standard
7.0333	0.0981861	standard
7.94501	0.098095	standard
7.99576	0.997663	standard
8.02251	0.312946	standard
8.08085	0.280311	standard
8.10761	0.819318	standard
8.15835	0.0697536	standard
-0.782241	2.125e-06	standard
6.18253	0.62463	standard
6.20465	0.733307	standard
6.43256	0.733449	standard
6.45469	0.624805	standard
6.83225	0.071988	standard
6.87748	0.837496	standard
6.90124	0.285329	standard
6.9531	0.31472	standard
6.97686	0.999861	standard
7.0221	0.0972687	standard
7.95621	0.0971807	standard
8.00145	1.0	standard
8.02511	0.31479	standard
8.07707	0.285265	standard
8.10078	0.839067	standard
8.14606	0.071704	standard
-0.915845	2.125e-06	standard
6.18371	0.634797	standard
6.20367	0.733496	standard
6.43355	0.733612	standard
6.4535	0.634937	standard
6.84206	0.0735062	standard
6.88283	0.854231	standard
6.90423	0.289187	standard
6.95091	0.315865	standard
6.9723	1.0	standard
7.01308	0.0964661	standard
7.96523	0.096389	standard
8.00601	0.997518	standard
8.0273	0.316079	standard
8.07408	0.289323	standard
8.09538	0.852063	standard
8.13616	0.0733192	standard
6.18904	0.685549	standard
6.19892	0.736946	standard
6.4383	0.736404	standard
6.44827	0.684962	standard
6.88605	0.081281	standard
6.90656	0.923888	standard
6.91718	0.303606	standard
6.94062	0.327735	standard
6.95125	1.00007	standard
6.97176	0.0932699	standard
8.00655	0.0932849	standard
8.02702	0.999356	standard
8.03769	0.327489	standard
8.06103	0.303378	standard
8.0717	0.923203	standard
8.09217	0.0812792	standard
6.19072	0.725744	standard
6.19734	0.734657	standard
6.43988	0.734672	standard
6.44649	0.725759	standard
6.90061	0.0836024	standard
6.91428	0.981412	standard
6.92137	0.323898	standard
6.93693	0.324614	standard
6.94401	1.00006	standard
6.95769	0.095346	standard
8.02052	0.0953008	standard
8.0342	0.992052	standard
8.04128	0.324816	standard
8.05694	0.324099	standard
8.06402	0.973404	standard
8.0777	0.0835532	standard
6.19161	0.732711	standard
6.19655	0.739444	standard
6.44067	0.738238	standard
6.44571	0.731493	standard
6.90785	0.0857931	standard
6.91805	0.986784	standard
6.92336	0.326815	standard
6.93513	0.327152	standard
6.94044	1.00014	standard
6.95065	0.0945198	standard
8.02756	0.0943087	standard
8.03787	0.990435	standard
8.04318	0.327041	standard
8.05485	0.326527	standard
8.06016	0.997408	standard
8.07046	0.0855708	standard
6.1921	0.737	standard
6.19605	0.737	standard
6.44116	0.735489	standard
6.44521	0.735489	standard
6.91211	0.0866119	standard
6.92033	0.986607	standard
6.92456	0.327877	standard
6.93394	0.327448	standard
6.93817	1.00004	standard
6.94639	0.0936528	standard
8.03182	0.0936055	standard
8.04005	0.986665	standard
8.04427	0.327901	standard
8.05365	0.327424	standard
8.05788	0.999953	standard
8.06611	0.0866503	standard
6.1924	0.731456	standard
6.19576	0.731456	standard
6.44156	0.733308	standard
6.44482	0.733307	standard
6.91498	0.0895046	standard
6.92182	1.0002	standard
6.92536	0.325715	standard
6.93324	0.325449	standard
6.93678	0.985879	standard
6.94362	0.089565	standard
8.03469	0.089577	standard
8.04153	0.985916	standard
8.04507	0.325577	standard
8.05285	0.325576	standard
8.05639	0.985914	standard
8.06323	0.08958	standard
6.1927	0.73324	standard
6.19546	0.73324	standard
6.44175	0.731042	standard
6.44462	0.731042	standard
6.91706	0.0895445	standard
6.92291	1.00008	standard
6.92596	0.324698	standard
6.93264	0.324698	standard
6.93569	1.00008	standard
6.94154	0.0895415	standard
8.03668	0.0894791	standard
8.04252	0.981319	standard
8.04557	0.325335	standard
8.05226	0.324411	standard
8.05531	0.983062	standard
8.06115	0.089621	standard
6.1928	0.739194	standard
6.19536	0.739195	standard
6.44185	0.736795	standard
6.44452	0.736795	standard
6.91785	0.089909	standard
6.9234	0.982491	standard
6.92615	0.329665	standard
6.93244	0.327056	standard
6.93529	1.00007	standard
6.94074	0.090262	standard
8.03747	0.0897953	standard
8.04302	1.00006	standard
8.04587	0.327143	standard
8.05206	0.327149	standard
8.05491	1.00008	standard
8.06036	0.090272	standard
6.1928	0.727091	standard
6.19536	0.727091	standard
6.44195	0.729446	standard
6.44442	0.729446	standard
6.91865	0.0895716	standard
6.9237	0.981573	standard
6.92636	0.32406	standard
6.93224	0.324053	standard
6.9349	0.981542	standard
6.94005	0.0890536	standard
8.03826	0.089482	standard
8.04332	1.0003	standard
8.04597	0.324437	standard
8.05186	0.32407	standard
8.05451	0.981536	standard
8.05966	0.0890576	standard
6.19299	0.737547	standard
6.19517	0.737547	standard
6.44205	0.734818	standard
6.44432	0.734818	standard
6.91984	0.0901943	standard
6.92439	1.00001	standard
6.92675	0.326812	standard
6.93194	0.328012	standard
6.9343	0.99791	standard
6.93886	0.0900133	standard
8.03945	0.0901923	standard
8.04401	0.999997	standard
8.04637	0.326817	standard
8.05156	0.328015	standard
8.05391	0.997899	standard
8.05848	0.0900153	standard
6.19299	0.738321	standard
6.19517	0.738321	standard
6.44215	0.741152	standard
6.44422	0.741152	standard
6.92033	0.0908476	standard
6.92459	0.996742	standard
6.92685	0.328866	standard
6.93184	0.331308	standard
6.93401	1.00002	standard
6.93837	0.0904683	standard
8.03995	0.0908536	standard
8.04421	0.996763	standard
8.04647	0.328967	standard
8.05136	0.32772	standard
8.05362	0.999034	standard
8.05798	0.0904301	standard
6.19309	0.728534	standard
6.19507	0.728534	standard
6.44215	0.728536	standard
6.44412	0.728536	standard
6.92073	0.0888333	standard
6.92489	0.976979	standard
6.92695	0.325416	standard
6.93164	0.322071	standard
6.93381	1.00007	standard
6.93787	0.0893062	standard
8.04034	0.0888323	standard
8.0445	0.976969	standard
8.04657	0.325421	standard
8.05126	0.322075	standard
8.05342	1.00006	standard
8.05748	0.0893082	standard
6.19319	0.735703	standard
6.19497	0.735703	standard
6.44225	0.732419	standard
6.44412	0.732419	standard
6.92152	0.0896067	standard
6.92529	0.998981	standard
6.92725	0.32511	standard
6.93144	0.32511	standard
6.93341	0.998981	standard
6.93718	0.0896047	standard
8.04114	0.0896529	standard
8.0449	1.00009	standard
8.04677	0.329282	standard
8.05106	0.325014	standard
8.05303	0.998979	standard
8.05669	0.09031	standard
6.19329	0.723748	standard
6.19487	0.723748	standard
6.44245	0.727696	standard
6.44393	0.727696	standard
6.92271	0.0886268	standard
6.92588	0.966333	standard
6.92755	0.320836	standard
6.93114	0.321398	standard
6.93281	0.996179	standard
6.93589	0.0893252	standard
8.04232	0.0886418	standard
8.0455	0.96637	standard
8.04717	0.320951	standard
8.05076	0.324753	standard
8.05234	1.00008	standard
8.0555	0.0888228	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3,5,7-Trihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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