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

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.08590
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
	Note 1	Oscar Li

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	21	22	23	24	25	26	27
21	7.92	1.514	8.487	0.504	0	0	0
22	0	7.92	0.504	8.487	0	0	0
23	0	0	6.917	1.514	0	0	0
24	0	0	0	6.917	0	0	0
25	0	0	0	0	6.187	1.742	0
26	0	0	0	0	0	6.475	0
27	0	0	0	0	0	0	6.781

Spectra

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

PPM	Amplitude	Peak Type
6.18511	0.560384	standard
6.18847	0.560384	standard
6.47374	0.560408	standard
6.47711	0.560408	standard
6.78077	1.0	standard
6.90855	0.698044	standard
6.92614	0.710457	standard
7.91142	0.711252	standard
7.92902	0.697937	standard
-0.98716	1.3125e-05	standard
6.16431	0.368887	standard
6.20651	0.465089	standard
6.4557	0.467412	standard
6.49802	0.372406	standard
6.7832	1.0	standard
7.01602	0.646356	standard
7.82154	0.642397	standard
8.04097	0.406682	standard
-0.911877	7.125e-06	standard
6.17209	0.501937	standard
6.20028	0.586482	standard
6.46203	0.588268	standard
6.49012	0.504252	standard
6.78083	1.00001	standard
6.83923	0.614789	standard
6.98554	0.790448	standard
7.85203	0.787434	standard
7.99821	0.582353	standard
-0.869822	4.125e-06	standard
6.1759	0.522048	standard
6.19708	0.586971	standard
6.46523	0.588275	standard
6.4863	0.523622	standard
6.78077	1.0	standard
6.85987	0.632158	standard
6.96945	0.780936	standard
7.86812	0.778913	standard
7.97772	0.620605	standard
-0.804458	3.125e-06	standard
6.17715	0.527457	standard
6.19592	0.585356	standard
6.4663	0.586038	standard
6.48506	0.528272	standard
6.78077	1.0	standard
6.86651	0.638935	standard
6.9639	0.774675	standard
7.87367	0.77298	standard
7.97104	0.63182	standard
-0.937765	3.125e-06	standard
6.1781	0.530909	standard
6.19505	0.583191	standard
6.46717	0.583747	standard
6.48411	0.531563	standard
6.78077	1.0	standard
6.87179	0.645815	standard
6.95946	0.768656	standard
7.8781	0.767214	standard
7.96577	0.640657	standard
-0.792258	1.125e-06	standard
6.18251	0.546136	standard
6.19098	0.572454	standard
6.47123	0.572598	standard
6.4797	0.546292	standard
6.78077	1.0	standard
6.89506	0.678378	standard
6.93884	0.743236	standard
7.89872	0.742284	standard
7.94251	0.677543	standard
6.18395	0.556784	standard
6.18963	0.561202	standard
6.47268	0.563113	standard
6.47826	0.558719	standard
6.78077	1.0	standard
6.90262	0.689199	standard
6.93186	0.72322	standard
7.90576	0.726679	standard
7.93495	0.688876	standard
6.18472	0.559698	standard
6.18896	0.559699	standard
6.47335	0.559736	standard
6.47759	0.559736	standard
6.78077	1.0	standard
6.90633	0.700236	standard
6.92827	0.711804	standard
7.90929	0.711674	standard
7.93124	0.70006	standard
6.18511	0.560349	standard
6.18847	0.560349	standard
6.47374	0.560373	standard
6.47711	0.560373	standard
6.78077	1.0	standard
6.90855	0.697976	standard
6.92614	0.710393	standard
7.91142	0.711188	standard
7.92902	0.69787	standard
6.1854	0.561034	standard
6.18818	0.561035	standard
6.47403	0.561051	standard
6.47682	0.561051	standard
6.78077	1.0	standard
6.9101	0.716048	standard
6.9247	0.700511	standard
7.91287	0.70045	standard
7.92746	0.715974	standard
6.18559	0.560424	standard
6.18799	0.560424	standard
6.47422	0.560436	standard
6.47662	0.560437	standard
6.78077	1.0	standard
6.91116	0.713066	standard
6.92363	0.713058	standard
7.91394	0.712993	standard
7.92645	0.702805	standard
6.18568	0.557427	standard
6.188	0.557427	standard
6.47432	0.562033	standard
6.47653	0.562032	standard
6.78077	1.0	standard
6.91155	0.705691	standard
6.92325	0.703883	standard
7.91432	0.703843	standard
7.92602	0.705644	standard
6.18578	0.559819	standard
6.1879	0.559819	standard
6.47441	0.559828	standard
6.47653	0.559828	standard
6.78077	1.0	standard
6.91194	0.716313	standard
6.92286	0.716307	standard
7.91471	0.716267	standard
7.92563	0.715018	standard
6.18587	0.557443	standard
6.1878	0.557443	standard
6.47451	0.563031	standard
6.47633	0.563031	standard
6.78077	1.0	standard
6.91251	0.700679	standard
6.92228	0.700675	standard
7.91529	0.700647	standard
7.92505	0.700647	standard
6.18598	0.563029	standard
6.1877	0.56303	standard
6.47451	0.557165	standard
6.47634	0.557165	standard
6.78077	1.0	standard
6.91281	0.718018	standard
6.92198	0.718014	standard
7.91558	0.717989	standard
7.92476	0.717989	standard
6.18597	0.557452	standard
6.18771	0.557453	standard
6.47461	0.56371	standard
6.47624	0.56371	standard
6.78077	1.0	standard
6.913	0.709971	standard
6.92179	0.709968	standard
7.91577	0.709945	standard
7.92457	0.709945	standard
6.18607	0.559849	standard
6.18761	0.559849	standard
6.4747	0.559854	standard
6.47624	0.559854	standard
6.78077	1.0	standard
6.91338	0.699879	standard
6.92141	0.697998	standard
7.91616	0.697973	standard
7.92418	0.697973	standard
6.18616	0.556334	standard
6.18751	0.556334	standard
6.4748	0.564418	standard
6.47604	0.564418	standard
6.78077	1.0	standard
6.91407	0.707451	standard
6.92077	0.719478	standard
7.91683	0.739813	standard
7.9235	0.707473	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)chromen-4-one

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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