5,7-Dihydroxy-3-(4-methoxyphenyl)chromen-4-one

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00920
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
	Note 1	Have contamination
	Note 2	Oscar Li

Sample description:

Compound	Type	Concentration
5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one	solute	100mM
Acetone-d6	solvent	100.0%
TMS	reference	0.05%

Show/Hide Spin System Matrix

Spin System Matrix

	22	23	24	25	26	27	28	29	30	31
22	3.839	-12.245	0	0	0	0	0	0	0	0
23	0	3.839	-12.4	0	0	0	0	0	0	0
24	0	0	3.839	0	0	0	0	0	0	0
25	0	0	0	7.548	1.506	8.8	0	0	0	0
26	0	0	0	0	7.548	0	8.8	0	0	0
27	0	0	0	0	0	7.001	1.5	0	0	0
28	0	0	0	0	0	0	7.001	0	0	0
29	0	0	0	0	0	0	0	6.294	1.956	0
30	0	0	0	0	0	0	0	0	6.426	0
31	0	0	0	0	0	0	0	0	0	8.201

Spectra

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

PPM	Amplitude	Peak Type
3.8394	1.0	standard
6.29194	0.147196	standard
6.29569	0.154069	standard
6.42444	0.15335	standard
6.4283	0.14643	standard
6.99246	0.210395	standard
7.00996	0.224206	standard
7.53987	0.224353	standard
7.55747	0.209882	standard
8.20072	0.26789	standard
-0.868731	9.125e-06	standard
3.8394	1.0	standard
6.26671	0.114313	standard
6.31369	0.199806	standard
6.40645	0.199963	standard
6.45342	0.114641	standard
6.86946	0.137256	standard
7.09065	0.298984	standard
7.45919	0.29886	standard
7.68038	0.136908	standard
8.20072	0.268949	standard
-0.729474	4.125e-06	standard
3.8394	1.0	standard
6.27635	0.124612	standard
6.30787	0.181896	standard
6.41227	0.181971	standard
6.44378	0.124736	standard
6.9183	0.162174	standard
7.06511	0.272227	standard
7.48474	0.272161	standard
7.63156	0.162061	standard
8.20072	0.26876	standard
3.8394	1.0	standard
6.28102	0.130494	standard
6.30473	0.173271	standard
6.41551	0.173411	standard
6.43911	0.130703	standard
6.94092	0.175584	standard
7.05086	0.25871	standard
7.49904	0.25879	standard
7.60894	0.175498	standard
8.20072	0.268446	standard
-0.643975	2.125e-06	standard
3.8394	1.0	standard
6.28252	0.132616	standard
6.30355	0.170537	standard
6.41659	0.170572	standard
6.43761	0.132665	standard
6.94821	0.180181	standard
7.04586	0.254271	standard
7.50402	0.254356	standard
7.60167	0.180076	standard
8.20072	0.268302	standard
3.8394	1.0	standard
6.28375	0.134265	standard
6.30267	0.168427	standard
6.41746	0.16833	standard
6.43649	0.134131	standard
6.95393	0.183684	standard
7.04177	0.250722	standard
7.50807	0.250699	standard
7.59591	0.183751	standard
8.20072	0.268236	standard
3.8394	1.0	standard
6.28898	0.142097	standard
6.29839	0.159267	standard
6.42174	0.158999	standard
6.43126	0.141782	standard
6.97852	0.200072	standard
7.02241	0.234478	standard
7.52746	0.234326	standard
7.57131	0.20007	standard
8.20072	0.267943	standard
3.8394	1.0	standard
6.2906	0.1445	standard
6.29695	0.155994	standard
6.42329	0.156425	standard
6.42953	0.14498	standard
6.98633	0.205748	standard
7.01559	0.228733	standard
7.53428	0.228488	standard
7.5635	0.205754	standard
8.20072	0.267911	standard
3.8394	1.0	standard
6.29146	0.146196	standard
6.29617	0.154797	standard
6.42406	0.154799	standard
6.42877	0.146198	standard
6.99019	0.208908	standard
7.01213	0.225619	standard
7.53779	0.226186	standard
7.55972	0.208367	standard
8.20072	0.267898	standard
3.8394	1.0	standard
6.29194	0.147187	standard
6.29569	0.154059	standard
6.42444	0.153341	standard
6.4283	0.146421	standard
6.99246	0.210389	standard
7.00996	0.224196	standard
7.53987	0.224342	standard
7.55747	0.209876	standard
8.20072	0.26789	standard
3.8394	1.0	standard
6.29222	0.149448	standard
6.2954	0.150892	standard
6.42474	0.150893	standard
6.42791	0.149449	standard
6.99394	0.215331	standard
7.00858	0.21931	standard
7.54127	0.218438	standard
7.55588	0.215165	standard
8.20072	0.267898	standard
3.8394	1.0	standard
6.29252	0.149843	standard
6.29521	0.151078	standard
6.42503	0.151078	standard
6.42772	0.149844	standard
6.99503	0.215582	standard
7.00759	0.21899	standard
7.54234	0.219	standard
7.55488	0.214542	standard
8.20072	0.267891	standard
3.8394	1.0	standard
6.29251	0.14951	standard
6.29511	0.149511	standard
6.42513	0.150608	standard
6.42762	0.150608	standard
6.99542	0.215585	standard
7.00709	0.219587	standard
7.54273	0.218533	standard
7.5544	0.215368	standard
8.20072	0.267885	standard
3.8394	1.0	standard
6.29261	0.149862	standard
6.29502	0.149862	standard
6.42522	0.151077	standard
6.42752	0.151077	standard
6.99582	0.215508	standard
7.0068	0.218486	standard
7.54312	0.218884	standard
7.554	0.21642	standard
8.20072	0.267884	standard
3.8394	1.0	standard
6.2928	0.150147	standard
6.29492	0.150148	standard
6.42532	0.150148	standard
6.42743	0.150148	standard
6.99641	0.217273	standard
7.0062	0.217559	standard
7.54372	0.217296	standard
7.55341	0.217036	standard
8.20072	0.267876	standard
3.8394	1.0	standard
6.2928	0.149927	standard
6.29482	0.149927	standard
6.42531	0.149928	standard
6.42734	0.149927	standard
6.99671	0.217364	standard
7.0059	0.21761	standard
7.54392	0.217899	standard
7.5532	0.216047	standard
8.20072	0.267875	standard
3.8394	1.0	standard
6.2929	0.149854	standard
6.29482	0.149855	standard
6.42541	0.149855	standard
6.42734	0.149855	standard
6.99691	0.216802	standard
7.00571	0.216732	standard
7.54412	0.217051	standard
7.55292	0.217873	standard
8.20072	0.267875	standard
3.8394	1.0	standard
6.293	0.150145	standard
6.29473	0.150145	standard
6.42551	0.150146	standard
6.42724	0.150146	standard
6.9973	0.216373	standard
7.00531	0.216595	standard
7.54451	0.216584	standard
7.55252	0.217851	standard
8.20072	0.267874	standard
3.8394	1.0	standard
6.29309	0.150598	standard
6.29453	0.150598	standard
6.4256	0.150598	standard
6.42704	0.150598	standard
6.998	0.218423	standard
7.00472	0.216982	standard
7.54519	0.217275	standard
7.55193	0.216976	standard
8.20072	0.267874	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

5,7-Dihydroxy-3-(4-methoxyphenyl)chromen-4-one

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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