Genistein

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00784
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
	Note 1	Has contamination
	Note 2	Oscar Li

Sample description:

Compound	Type	Concentration
Genistein	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	7.377	1.868	8.148	0.65	0	0	0
22	0	7.377	0.5	8.62	0	0	0
23	0	0	6.825	1.5	0	0	0
24	0	0	0	6.825	0	0	0
25	0	0	0	0	6.228	1.956	0
26	0	0	0	0	0	6.389	0
27	0	0	0	0	0	0	8.327

Spectra

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

PPM	Amplitude	Peak Type
6.22603	0.526379	standard
6.22997	0.532103	standard
6.38701	0.533533	standard
6.39085	0.527827	standard
6.81635	0.61071	standard
6.81992	0.24166	standard
6.83048	0.253264	standard
6.83406	0.654403	standard
7.36882	0.661117	standard
7.3724	0.250044	standard
7.38284	0.235223	standard
7.38647	0.620131	standard
8.32748	1.0	standard
-0.963851	1.1125e-05	standard
6.20027	0.398856	standard
6.24875	0.676118	standard
6.36813	0.676817	standard
6.41662	0.400233	standard
6.69453	0.386357	standard
6.73964	0.182646	standard
6.86707	0.266877	standard
6.91623	0.880953	standard
7.28634	0.882278	standard
7.33591	0.263911	standard
7.46249	0.177316	standard
7.50826	0.385517	standard
8.32748	1.0	standard
-0.939253	5.125e-06	standard
6.21023	0.439831	standard
6.24261	0.626192	standard
6.37428	0.626507	standard
6.40666	0.440322	standard
6.74263	0.460324	standard
6.77213	0.205711	standard
6.85847	0.266896	standard
6.89011	0.808072	standard
7.31258	0.80887	standard
7.34451	0.264246	standard
7.43021	0.200371	standard
7.46023	0.460676	standard
8.32748	1.0	standard
-0.930425	3.125e-06	standard
6.21493	0.461333	standard
6.23924	0.601778	standard
6.37764	0.60196	standard
6.40195	0.461587	standard
6.76504	0.503655	standard
6.78709	0.217378	standard
6.85224	0.264625	standard
6.87556	0.768129	standard
7.3272	0.766701	standard
7.35075	0.261659	standard
7.4155	0.212469	standard
7.43784	0.503997	standard
8.32748	1.0	standard
-0.754369	2.125e-06	standard
6.2165	0.469015	standard
6.23806	0.593637	standard
6.37882	0.593783	standard
6.40038	0.469209	standard
6.77219	0.517777	standard
6.79185	0.220707	standard
6.84978	0.262648	standard
6.87046	0.751849	standard
7.33232	0.75199	standard
7.35309	0.260263	standard
7.41076	0.216197	standard
7.43057	0.519383	standard
8.32748	1.0	standard
-0.888271	2.125e-06	standard
6.21768	0.474562	standard
6.23717	0.587065	standard
6.37981	0.587434	standard
6.39921	0.475038	standard
6.77789	0.528555	standard
6.7956	0.22345	standard
6.84774	0.261211	standard
6.86627	0.736659	standard
7.33646	0.739188	standard
7.35514	0.258638	standard
7.40701	0.21863	standard
7.42493	0.530959	standard
8.32748	1.0	standard
6.22298	0.501654	standard
6.23273	0.55836	standard
6.38415	0.558392	standard
6.3939	0.50169	standard
6.80239	0.579804	standard
6.8113	0.236201	standard
6.83747	0.253748	standard
6.8466	0.687974	standard
7.35621	0.688389	standard
7.3654	0.25179	standard
7.39145	0.231709	standard
7.40043	0.585039	standard
8.32748	1.0	standard
6.22475	0.511836	standard
6.23115	0.549626	standard
6.38573	0.548804	standard
6.39223	0.510943	standard
6.81023	0.597818	standard
6.81616	0.236781	standard
6.83362	0.251177	standard
6.83967	0.672546	standard
7.36314	0.669739	standard
7.36926	0.248528	standard
7.38659	0.231559	standard
7.39259	0.603536	standard
8.32748	1.0	standard
6.22554	0.51761	standard
6.23036	0.543145	standard
6.38652	0.543153	standard
6.39134	0.517618	standard
6.8141	0.611114	standard
6.81849	0.240822	standard
6.83169	0.254437	standard
6.83621	0.659916	standard
7.36667	0.665723	standard
7.37118	0.25151	standard
7.38427	0.235509	standard
7.38873	0.61302	standard
8.32748	1.0	standard
6.22603	0.526362	standard
6.22997	0.532085	standard
6.38701	0.533514	standard
6.39085	0.527809	standard
6.81635	0.610662	standard
6.81992	0.241618	standard
6.83048	0.253217	standard
6.83406	0.654344	standard
7.36882	0.661057	standard
7.3724	0.249998	standard
7.38284	0.235184	standard
7.38647	0.620086	standard
8.32748	1.0	standard
6.22633	0.52739	standard
6.22958	0.532153	standard
6.38731	0.532157	standard
6.39056	0.527394	standard
6.81787	0.619963	standard
6.82083	0.248427	standard
6.82956	0.244288	standard
6.83259	0.645189	standard
7.37024	0.643613	standard
7.37332	0.242259	standard
7.38193	0.238232	standard
7.38501	0.626035	standard
8.32748	1.0	standard
6.22662	0.530341	standard
6.22938	0.530342	standard
6.3875	0.530344	standard
6.39026	0.530344	standard
6.81894	0.62493	standard
6.82155	0.24521	standard
6.82895	0.243321	standard
6.83156	0.646921	standard
7.37126	0.644917	standard
7.37382	0.243762	standard
7.38132	0.241815	standard
7.38393	0.627725	standard
8.32748	1.0	standard
6.22672	0.530634	standard
6.22928	0.530635	standard
6.3876	0.528524	standard
6.39026	0.528524	standard
6.81939	0.625535	standard
6.82174	0.250065	standard
6.82875	0.243618	standard
6.83117	0.642645	standard
7.3717	0.644404	standard
7.37412	0.242057	standard
7.38102	0.241576	standard
7.38344	0.638769	standard
8.32748	1.0	standard
6.22682	0.531542	standard
6.22918	0.531543	standard
6.3877	0.529202	standard
6.39016	0.529201	standard
6.81973	0.631538	standard
6.82194	0.249558	standard
6.82855	0.246823	standard
6.83077	0.638612	standard
7.37205	0.640604	standard
7.37433	0.24126	standard
7.38082	0.243447	standard
7.38304	0.640418	standard
8.32748	1.0	standard
6.22692	0.529757	standard
6.22908	0.529758	standard
6.3878	0.529759	standard
6.38996	0.529759	standard
6.82042	0.644027	standard
6.82235	0.24868	standard
6.82825	0.248784	standard
6.83019	0.645627	standard
7.37269	0.646936	standard
7.37462	0.245311	standard
7.38041	0.239595	standard
7.38246	0.632055	standard
8.32748	1.0	standard
6.22702	0.532169	standard
6.22898	0.532169	standard
6.3879	0.529336	standard
6.38997	0.529336	standard
6.82067	0.645297	standard
6.82256	0.243315	standard
6.82805	0.247963	standard
6.82995	0.62345	standard
7.37288	0.639904	standard
7.37484	0.238832	standard
7.38032	0.245934	standard
7.38217	0.63992	standard
8.32748	1.0	standard
6.22702	0.529194	standard
6.22899	0.529195	standard
6.3879	0.529196	standard
6.38987	0.529196	standard
6.82091	0.639657	standard
6.82266	0.247621	standard
6.82795	0.247649	standard
6.8297	0.640419	standard
7.37312	0.626758	standard
7.37493	0.24281	standard
7.3801	0.23965	standard
7.38197	0.63257	standard
8.32748	1.0	standard
6.22712	0.529755	standard
6.22889	0.529755	standard
6.388	0.529756	standard
6.38977	0.529756	standard
6.82129	0.628217	standard
6.82285	0.253621	standard
6.82763	0.242487	standard
6.82931	0.644112	standard
7.37357	0.656933	standard
7.37513	0.24427	standard
7.3799	0.240687	standard
7.38158	0.629641	standard
8.32748	1.0	standard
6.22721	0.527097	standard
6.22879	0.527097	standard
6.38819	0.530629	standard
6.38967	0.530628	standard
6.82188	0.635233	standard
6.82327	0.24655	standard
6.82733	0.246484	standard
6.82873	0.635405	standard
7.37415	0.636729	standard
7.37554	0.243194	standard
7.3795	0.23953	standard
7.38089	0.647026	standard
8.32748	1.0	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Genistein

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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