7-Hydroxyflavone

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00999
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,17H
	Note 1	Large impurity at 3.4
	Note 2	Processed by Kirsten Gasser

Sample description:

Compound	Type	Concentration
7-Hydroxyflavone	solute	100mM
DMSO	solvent	100.0%
TMS	reference	0.05%

Show/Hide Spin System Matrix

Spin System Matrix

	19	20	21	22	23	24	25	26	27
19	7.582	8.144	8.144	1.265	1.265	0	0	0	0
20	0	7.56	1.506	8.509	0	0	0	0	0
21	0	0	7.56	0	8.509	0	0	0	0
22	0	0	0	8.057	1.506	0	0	0	0
23	0	0	0	0	8.057	0	0	0	0
24	0	0	0	0	0	6.932	8.74	2.271	0
25	0	0	0	0	0	0	7.889	0	0
26	0	0	0	0	0	0	0	7.006	0
27	0	0	0	0	0	0	0	0	6.905

Spectra

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

PPM	Amplitude	Peak Type
6.90475	1.0	standard
6.92053	0.256816	standard
6.92497	0.279995	standard
6.93799	0.250988	standard
6.94243	0.280769	standard
7.00405	0.552637	standard
7.00853	0.496569	standard
7.53826	0.0850183	standard
7.54041	0.0564367	standard
7.54552	0.110876	standard
7.55114	0.0780555	standard
7.55792	0.417796	standard
7.56424	0.131693	standard
7.56955	0.39389	standard
7.57302	0.767218	standard
7.57651	0.281087	standard
7.58553	0.123598	standard
7.58752	0.111566	standard
7.59909	0.0312145	standard
7.60251	0.0334009	standard
7.60536	0.016694	standard
7.88084	0.500744	standard
7.8983	0.500758	standard
8.03131	0.011016	standard
8.03434	0.0138264	standard
8.04696	0.455091	standard
8.05143	0.390172	standard
8.05397	0.173725	standard
8.06336	0.434385	standard
8.06653	0.338922	standard
8.07288	0.0482997	standard
8.08539	0.00624592	standard
-0.975952	2.3125e-05	standard
6.77842	0.144939	standard
6.8344	0.26569	standard
6.90477	0.901879	standard
6.98391	0.426006	standard
7.01781	1.0	standard
7.39855	0.0873814	standard
7.46681	0.34074	standard
7.50996	0.237218	standard
7.56056	0.521238	standard
7.63555	0.765381	standard
7.70163	0.178593	standard
7.7268	0.194746	standard
7.79105	0.382193	standard
7.82986	0.199714	standard
7.90288	0.169019	standard
7.95538	0.474145	standard
8.01087	0.402838	standard
8.03531	0.333889	standard
8.08334	0.226038	standard
8.13389	0.170137	standard
8.15775	0.179594	standard
8.2073	0.148896	standard
8.29351	0.0269291	standard
-0.961272	1.0125e-05	standard
6.83243	0.161745	standard
6.87028	0.288884	standard
6.90472	0.867235	standard
7.0023	1.00002	standard
7.32604	0.00968312	standard
7.34261	0.00998713	standard
7.4558	0.0942876	standard
7.50483	0.376505	standard
7.53096	0.247542	standard
7.56708	0.528682	standard
7.58171	0.373273	standard
7.59347	0.365033	standard
7.61561	0.711969	standard
7.67983	0.126331	standard
7.73625	0.028321	standard
7.79862	0.119268	standard
7.82305	0.311904	standard
7.91289	0.0849681	standard
7.95583	0.302186	standard
7.96929	0.355055	standard
7.98403	0.444865	standard
8.01782	0.20726	standard
8.04929	0.283333	standard
8.06753	0.228103	standard
8.10408	0.184278	standard
8.11903	0.191908	standard
8.14979	0.176096	standard
8.21155	0.030342	standard
8.24163	0.0111531	standard
-0.875079	6.125e-06	standard
6.85846	0.202904	standard
6.88757	0.390006	standard
6.90468	1.00002	standard
6.96334	0.134987	standard
6.99329	0.956612	standard
7.02171	0.295376	standard
7.38769	0.012043	standard
7.40123	0.0136761	standard
7.48248	0.113854	standard
7.49551	0.090334	standard
7.52151	0.441314	standard
7.56936	0.614297	standard
7.6047	0.812613	standard
7.62639	0.182702	standard
7.65377	0.128052	standard
7.69859	0.0229084	standard
7.80763	0.0551981	standard
7.8403	0.442671	standard
7.94483	0.414247	standard
7.97809	0.156236	standard
8.00076	0.399483	standard
8.01298	0.233505	standard
8.02557	0.215909	standard
8.04941	0.353725	standard
8.06103	0.272631	standard
8.0925	0.227825	standard
8.10115	0.237644	standard
8.12399	0.223357	standard
8.1721	0.0386431	standard
8.1974	0.0135862	standard
-0.914258	5.125e-06	standard
6.86699	0.208306	standard
6.90464	1.0	standard
6.96083	0.147692	standard
6.9868	0.602703	standard
6.99651	0.742443	standard
7.0204	0.307033	standard
7.40802	0.012576	standard
7.41977	0.0142811	standard
7.49098	0.115404	standard
7.50445	0.0884561	standard
7.52679	0.434799	standard
7.53279	0.408274	standard
7.57006	0.610712	standard
7.60087	0.810113	standard
7.62038	0.175116	standard
7.64473	0.121984	standard
7.68586	0.020963	standard
7.80969	0.0352407	standard
7.84505	0.465308	standard
7.93888	0.396486	standard
7.98762	0.123406	standard
8.00646	0.382234	standard
8.02851	0.207567	standard
8.05	0.35979	standard
8.08965	0.232824	standard
8.09536	0.241756	standard
8.11587	0.227427	standard
8.15914	0.0399023	standard
8.18053	0.0157871	standard
-0.904637	4.125e-06	standard
6.87374	0.211154	standard
6.90456	1.0	standard
6.95876	0.157675	standard
6.98138	0.465074	standard
6.99728	0.665935	standard
7.01914	0.320018	standard
7.42441	0.0131551	standard
7.43445	0.0147701	standard
7.49772	0.116106	standard
7.51172	0.0856132	standard
7.53093	0.421067	standard
7.53769	0.403599	standard
7.57065	0.598622	standard
7.5978	0.800007	standard
7.61521	0.167607	standard
7.63733	0.115596	standard
7.67549	0.0193933	standard
7.81186	0.0181944	standard
7.84903	0.469506	standard
7.93402	0.409168	standard
7.96422	0.0650057	standard
8.01115	0.365607	standard
8.03089	0.198412	standard
8.05061	0.356936	standard
8.09084	0.244829	standard
8.10942	0.22698	standard
8.14884	0.039584	standard
8.16833	0.0150831	standard
-0.544987	1.125e-06	standard
6.90458	1.0001	standard
6.91447	0.295542	standard
6.94675	0.195203	standard
6.95799	0.278977	standard
7.00104	0.510363	standard
7.01226	0.380293	standard
7.49725	0.0227091	standard
7.50011	0.0231764	standard
7.50346	0.0212371	standard
7.52743	0.0966871	standard
7.54878	0.3591	standard
7.556	0.367609	standard
7.57366	0.594997	standard
7.58321	0.638866	standard
7.59907	0.107846	standard
7.62789	0.0158928	standard
7.8683	0.438875	standard
7.91174	0.407048	standard
7.99022	0.00974435	standard
8.00745	0.0282792	standard
8.01914	0.0631009	standard
8.03314	0.325175	standard
8.04305	0.169851	standard
8.05463	0.305752	standard
8.07272	0.298397	standard
8.08193	0.233226	standard
8.08804	0.099558	standard
8.10075	0.0330722	standard
8.10804	0.0181828	standard
8.11634	0.0116565	standard
6.90475	1.00001	standard
6.91283	0.281816	standard
6.9204	0.289315	standard
6.94197	0.239736	standard
6.94947	0.296517	standard
7.00261	0.567151	standard
7.01016	0.470761	standard
7.52084	0.0454543	standard
7.5246	0.0346108	standard
7.5375	0.108787	standard
7.53984	0.108482	standard
7.54623	0.0892166	standard
7.55441	0.410542	standard
7.55828	0.301519	standard
7.56244	0.263557	standard
7.57279	0.69611	standard
7.57795	0.715097	standard
7.58604	0.144177	standard
7.58979	0.134731	standard
7.59444	0.0819708	standard
7.61182	0.0208937	standard
7.61837	0.0152648	standard
7.6234	0.00772262	standard
7.87524	0.502519	standard
7.9043	0.486683	standard
8.01474	0.00883404	standard
8.02141	0.0233612	standard
8.02803	0.0347683	standard
8.0409	0.400555	standard
8.04747	0.218455	standard
8.05084	0.313274	standard
8.05803	0.18049	standard
8.06761	0.394218	standard
8.07333	0.289632	standard
8.08503	0.045232	standard
8.0932	0.013377	standard
8.09583	0.013433	standard
6.90475	1.0	standard
6.91766	0.257799	standard
6.92328	0.283065	standard
6.93948	0.246935	standard
6.94511	0.286477	standard
7.00345	0.558923	standard
7.00913	0.487737	standard
7.53192	0.0681683	standard
7.5346	0.0458816	standard
7.54238	0.106371	standard
7.54704	0.0756517	standard
7.5568	0.415195	standard
7.55894	0.295194	standard
7.56636	0.293164	standard
7.57284	0.683486	standard
7.57709	0.433841	standard
7.58261	0.117518	standard
7.58514	0.118431	standard
7.58744	0.108678	standard
7.58986	0.0909907	standard
7.60401	0.029273	standard
7.60829	0.0248751	standard
7.61205	0.0119351	standard
7.87876	0.502006	standard
7.90058	0.49745	standard
8.02795	0.0157318	standard
8.03221	0.0216373	standard
8.0447	0.430749	standard
8.05116	0.353574	standard
8.05381	0.185172	standard
8.06099	0.171698	standard
8.06496	0.42215	standard
8.0691	0.312853	standard
8.07756	0.050863	standard
8.08542	0.00968784	standard
8.08991	0.0108156	standard
6.90475	1.0	standard
6.92053	0.256807	standard
6.92497	0.279981	standard
6.93799	0.250983	standard
6.94243	0.280755	standard
7.00405	0.552614	standard
7.00853	0.496561	standard
7.53826	0.0850313	standard
7.54041	0.0564345	standard
7.54552	0.110869	standard
7.55114	0.0780465	standard
7.55792	0.417719	standard
7.56424	0.131659	standard
7.56955	0.393751	standard
7.57302	0.76706	standard
7.57651	0.280998	standard
7.58553	0.123573	standard
7.58752	0.111562	standard
7.59909	0.0312175	standard
7.60251	0.0334108	standard
7.60536	0.0166977	standard
7.88084	0.500744	standard
7.8983	0.500757	standard
8.03131	0.011005	standard
8.03434	0.0138114	standard
8.04696	0.452087	standard
8.05142	0.390308	standard
8.05397	0.173717	standard
8.06336	0.434338	standard
8.06653	0.338892	standard
8.07288	0.0482897	standard
8.08539	0.00624292	standard
6.90475	1.0	standard
6.92232	0.255927	standard
6.92617	0.276396	standard
6.9369	0.253679	standard
6.94065	0.277268	standard
7.00434	0.547844	standard
7.00809	0.502871	standard
7.54245	0.0955201	standard
7.54409	0.0694218	standard
7.54768	0.117242	standard
7.55863	0.421396	standard
7.56277	0.138766	standard
7.57052	0.589204	standard
7.57348	0.436457	standard
7.57627	0.256101	standard
7.57986	0.0975956	standard
7.58454	0.15067	standard
7.5859	0.136372	standard
7.59342	0.0267744	standard
7.59609	0.0331133	standard
7.5987	0.0414945	standard
7.60102	0.021375	standard
7.88233	0.501179	standard
7.89681	0.501186	standard
8.03318	0.00760066	standard
8.03551	0.00872686	standard
8.04856	0.449681	standard
8.05174	0.404912	standard
8.05411	0.168726	standard
8.06225	0.447467	standard
8.0648	0.361836	standard
8.0699	0.0507616	standard
8.07571	0.0100549	standard
6.90475	1.0	standard
6.9237	0.256652	standard
6.92696	0.274996	standard
6.9362	0.255115	standard
6.93946	0.275001	standard
7.00464	0.544299	standard
7.00789	0.505511	standard
7.54545	0.101294	standard
7.54668	0.0813981	standard
7.54937	0.124398	standard
7.55902	0.427597	standard
7.5618	0.171365	standard
7.56964	0.457183	standard
7.57058	0.464004	standard
7.57415	0.371689	standard
7.57638	0.202092	standard
7.5802	0.0877797	standard
7.58406	0.172496	standard
7.58495	0.168295	standard
7.59071	0.0328505	standard
7.59393	0.036055	standard
7.59607	0.0489268	standard
7.59796	0.0261357	standard
7.88332	0.501366	standard
7.89582	0.501371	standard
8.03422	0.00503708	standard
8.04977	0.428396	standard
8.05215	0.41011	standard
8.05437	0.15925	standard
8.0615	0.47918	standard
8.06356	0.37947	standard
8.06772	0.0532057	standard
6.90475	1.0	standard
6.9242	0.256728	standard
6.92726	0.274224	standard
6.9359	0.256488	standard
6.93886	0.274857	standard
7.00474	0.54437	standard
7.0077	0.508154	standard
7.54656	0.105516	standard
7.54772	0.0873855	standard
7.54995	0.126385	standard
7.55917	0.430163	standard
7.56168	0.184132	standard
7.56918	0.444721	standard
7.5698	0.424257	standard
7.57211	0.226499	standard
7.57444	0.325903	standard
7.57649	0.190984	standard
7.58041	0.085554	standard
7.58402	0.190291	standard
7.58439	0.189525	standard
7.58972	0.036097	standard
7.59304	0.0377048	standard
7.59498	0.0524227	standard
7.59678	0.0279889	standard
7.88372	0.501437	standard
7.89537	0.498876	standard
8.05022	0.42278	standard
8.05238	0.406754	standard
8.05448	0.157717	standard
8.06118	0.489428	standard
8.06311	0.381243	standard
8.06693	0.0542747	standard
6.90475	1.0	standard
6.92469	0.257033	standard
6.92756	0.27374	standard
6.9356	0.2563	standard
6.93847	0.273504	standard
7.00484	0.543605	standard
7.0076	0.509464	standard
7.54758	0.107321	standard
7.54865	0.0932524	standard
7.55054	0.130205	standard
7.55931	0.441423	standard
7.56147	0.198295	standard
7.56874	0.426382	standard
7.56945	0.406627	standard
7.5725	0.212319	standard
7.57475	0.307596	standard
7.57659	0.184588	standard
7.58051	0.0842547	standard
7.58406	0.205019	standard
7.58892	0.0392519	standard
7.59224	0.0389996	standard
7.59409	0.0555248	standard
7.5958	0.0297666	standard
7.88412	0.501496	standard
7.89503	0.501499	standard
8.05063	0.414821	standard
8.05258	0.4124	standard
8.05447	0.159609	standard
8.06095	0.492424	standard
8.06265	0.387967	standard
8.06624	0.0550843	standard
6.90475	1.0	standard
6.92549	0.258303	standard
6.92795	0.273508	standard
6.93521	0.257972	standard
6.93767	0.273186	standard
7.00493	0.539851	standard
7.0075	0.509068	standard
7.54933	0.117604	standard
7.54995	0.109108	standard
7.55151	0.14062	standard
7.55943	0.450463	standard
7.56807	0.428506	standard
7.57081	0.0956064	standard
7.57351	0.158756	standard
7.57525	0.285554	standard
7.57689	0.170361	standard
7.58062	0.0829008	standard
7.58369	0.239264	standard
7.58763	0.0451096	standard
7.59106	0.0418579	standard
7.5926	0.0617201	standard
7.59412	0.0333534	standard
7.88471	0.501564	standard
7.89443	0.501566	standard
8.05135	0.406111	standard
8.05292	0.413999	standard
8.05458	0.160718	standard
8.06053	0.480055	standard
8.06194	0.398219	standard
8.06505	0.0572916	standard
6.90475	1.0	standard
6.92578	0.258191	standard
6.92815	0.272803	standard
6.93501	0.258034	standard
6.93738	0.272416	standard
7.00503	0.540335	standard
7.0074	0.511138	standard
7.55005	0.123379	standard
7.55201	0.143018	standard
7.55954	0.454945	standard
7.56776	0.416123	standard
7.57029	0.091829	standard
7.57381	0.151767	standard
7.57545	0.277388	standard
7.57699	0.165383	standard
7.58072	0.0826893	standard
7.58354	0.254155	standard
7.58713	0.0477415	standard
7.59056	0.0432163	standard
7.59201	0.0645387	standard
7.59343	0.0351415	standard
7.88491	0.501586	standard
7.89413	0.501588	standard
8.05165	0.407634	standard
8.05306	0.409992	standard
8.05468	0.159241	standard
8.06034	0.485012	standard
8.06163	0.404998	standard
8.06455	0.0585889	standard
6.90475	1.0	standard
6.92608	0.260981	standard
6.92835	0.269479	standard
6.93481	0.258212	standard
6.93708	0.271825	standard
7.00513	0.538667	standard
7.0073	0.516494	standard
7.55065	0.127139	standard
7.55228	0.149379	standard
7.55961	0.467916	standard
7.56748	0.41886	standard
7.56979	0.0899308	standard
7.57421	0.149058	standard
7.57569	0.269331	standard
7.57709	0.163367	standard
7.58082	0.0830162	standard
7.58337	0.267026	standard
7.58664	0.0505568	standard
7.59007	0.0446766	standard
7.59141	0.0673335	standard
7.59274	0.0370005	standard
7.88521	0.501598	standard
7.89394	0.501599	standard
8.05182	0.397112	standard
8.05241	0.375439	standard
8.05321	0.405284	standard
8.0548	0.15575	standard
8.06012	0.476428	standard
8.06145	0.394278	standard
8.06416	0.0592572	standard
6.90475	1.0	standard
6.92658	0.263015	standard
6.92865	0.267049	standard
6.93451	0.259736	standard
6.93658	0.270026	standard
7.00523	0.534798	standard
7.0072	0.520427	standard
7.55167	0.135904	standard
7.55294	0.156363	standard
7.55973	0.470229	standard
7.56698	0.402768	standard
7.569	0.0865304	standard
7.5748	0.141534	standard
7.57614	0.25864	standard
7.57739	0.155769	standard
7.58092	0.0831635	standard
7.58319	0.271708	standard
7.58594	0.05544	standard
7.58927	0.0466708	standard
7.59052	0.0722623	standard
7.59164	0.0408865	standard
7.8856	0.501631	standard
7.89354	0.501632	standard
8.05235	0.412363	standard
8.05279	0.401736	standard
8.05345	0.417561	standard
8.05491	0.155827	standard
8.05983	0.472462	standard
8.06094	0.407681	standard
8.06337	0.0611279	standard
6.90475	1.0	standard
6.92737	0.262795	standard
6.92915	0.266465	standard
6.93411	0.265055	standard
6.93579	0.26682	standard
7.00533	0.52731	standard
7.00711	0.521844	standard
7.55402	0.170168	standard
7.55983	0.513374	standard
7.5662	0.422024	standard
7.5677	0.0846435	standard
7.57579	0.133802	standard
7.57684	0.239483	standard
7.57789	0.143248	standard
7.58112	0.0850954	standard
7.58289	0.288351	standard
7.58495	0.0634419	standard
7.58808	0.0504883	standard
7.58914	0.08038	standard
7.59006	0.0461492	standard
7.8862	0.501748	standard
7.89284	0.501749	standard
8.05287	0.399644	standard
8.05357	0.412741	standard
8.0539	0.427882	standard
8.05497	0.164077	standard
8.05936	0.475253	standard
8.06022	0.433231	standard
8.06217	0.0671641	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

7-Hydroxyflavone

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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