Rosmarinic-acid

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.02584
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
	Note 1	D-MEOH
	Note 2	28(meta),31(para),36?27,30,33
	Note 3	lr H-C HSQC

Sample description:

Compound	Type	Concentration
rosmarinic acid	Solute	Saturated1
methanol	Solvent	100%
TMS	Reference	10mM

Show/Hide Spin System Matrix

Spin System Matrix

	28	31	34	35	36	37	29	32	33	30	27
28	6.615	8.16	2.008	0	0	0	0	0	0	0	0
31	0	6.699	0	0	0	0	0	0	0	0	0
34	0	0	6.753	0	0	0	0	0	0	0	0
35	0	0	0	3.013	-14.154	8.467	0	0	0	0	0
36	0	0	0	0	3.096	3.909	0	0	0	0	0
37	0	0	0	0	0	5.19	0	0	0	0	0
29	0	0	0	0	0	0	6.265	15.701	0	0	0
32	0	0	0	0	0	0	0	7.551	0	0	0
33	0	0	0	0	0	0	0	0	7.044	0	2.061
30	0	0	0	0	0	0	0	0	0	6.779	8.291
27	0	0	0	0	0	0	0	0	0	0	6.95

Spectra

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

PPM	Amplitude	Peak Type
2.98104	0.249984	standard
3.00177	0.237873	standard
3.01645	0.542151	standard
3.03718	0.557943	standard
3.07715	0.549105	standard
3.08736	0.566287	standard
3.11246	0.255142	standard
3.12267	0.236772	standard
5.17445	0.402589	standard
5.18456	0.408839	standard
5.19517	0.408832	standard
5.20529	0.40259	standard
6.24526	0.862495	standard
6.28454	0.916529	standard
6.60138	0.320664	standard
6.60627	0.339461	standard
6.62171	0.510406	standard
6.6266	0.544288	standard
6.69046	0.973356	standard
6.71089	0.607915	standard
6.75084	0.882497	standard
6.75569	0.834067	standard
6.76847	0.800699	standard
6.7892	1.0	standard
6.938	0.509252	standard
6.94312	0.553232	standard
6.95873	0.395292	standard
6.96385	0.443106	standard
7.04164	0.986739	standard
7.04676	0.894026	standard
7.53181	0.916477	standard
7.57108	0.862454	standard
2.60418	0.0123021	standard
2.95831	0.372599	standard
2.99009	0.380129	standard
3.12857	0.756303	standard
3.34396	0.018074	standard
4.82774	0.00700612	standard
5.04166	0.207292	standard
5.17852	0.202743	standard
5.21354	0.197311	standard
5.35047	0.157711	standard
6.03965	0.286206	standard
6.43218	0.542216	standard
6.66395	1.0	standard
6.73524	0.476001	standard
6.75166	0.474892	standard
6.83975	0.749267	standard
6.87027	0.456776	standard
6.91323	0.496735	standard
7.02166	0.457317	standard
7.06244	0.432025	standard
7.38412	0.52119	standard
7.7767	0.285306	standard
-0.989639	4.125e-06	standard
2.74967	0.0250402	standard
2.86836	0.011803	standard
2.98565	0.453101	standard
3.01764	0.463875	standard
3.10461	0.942935	standard
3.25349	0.0312831	standard
4.93952	0.00724725	standard
5.08956	0.256586	standard
5.17799	0.254136	standard
5.20718	0.248742	standard
5.29563	0.215152	standard
6.12118	0.417505	standard
6.38293	0.627152	standard
6.49601	0.052424	standard
6.51776	0.0518773	standard
6.63494	0.497914	standard
6.66604	1.0	standard
6.74283	0.566118	standard
6.75974	0.489529	standard
6.81048	0.444603	standard
6.8256	0.576293	standard
6.88895	0.422042	standard
6.9191	0.535957	standard
7.04498	0.788362	standard
7.43351	0.624424	standard
7.69516	0.416859	standard
2.82117	0.0432062	standard
2.91194	0.0221733	standard
2.99807	0.528705	standard
3.03208	0.54521	standard
3.0923	0.911622	standard
3.20901	0.0501485	standard
3.27294	0.015823	standard
5.11405	0.306937	standard
5.17824	0.304698	standard
5.20456	0.297584	standard
5.26866	0.271008	standard
6.15966	0.543315	standard
6.35595	0.736273	standard
6.52955	0.0820974	standard
6.54643	0.0774924	standard
6.63445	0.515789	standard
6.65142	0.76082	standard
6.67287	1.0	standard
6.71531	0.355025	standard
6.74456	0.704934	standard
6.75887	0.594091	standard
6.77835	0.293303	standard
6.8153	0.81374	standard
6.8493	0.108274	standard
6.90013	0.472523	standard
6.92381	0.590324	standard
7.03482	0.830144	standard
7.05683	0.434982	standard
7.46049	0.734785	standard
7.65668	0.542802	standard
2.84467	0.0511241	standard
2.92625	0.0279827	standard
3.00191	0.541346	standard
3.03717	0.561983	standard
3.08448	0.788368	standard
3.09199	0.785345	standard
3.19435	0.0585907	standard
3.25037	0.0211726	standard
5.12229	0.314539	standard
5.1784	0.315011	standard
5.20371	0.309302	standard
5.25973	0.286759	standard
6.17206	0.578041	standard
6.34653	0.757431	standard
6.5405	0.0960199	standard
6.55469	0.0798947	standard
6.56199	0.0727911	standard
6.63553	0.465842	standard
6.6491	0.722727	standard
6.67419	1.00003	standard
6.72332	0.41946	standard
6.7452	0.757472	standard
6.7563	0.618483	standard
6.76921	0.429266	standard
6.81282	0.90143	standard
6.85353	0.0670253	standard
6.90438	0.478556	standard
6.9257	0.59168	standard
6.9951	0.107694	standard
7.01609	0.405887	standard
7.03558	0.834692	standard
7.05612	0.496212	standard
7.46981	0.756292	standard
7.64428	0.577597	standard
2.86331	0.0586881	standard
2.9375	0.0337921	standard
3.00487	0.54324	standard
3.04135	0.568564	standard
3.0794	0.718196	standard
3.09053	0.713489	standard
3.18286	0.0662832	standard
3.23243	0.0269218	standard
5.12893	0.316824	standard
5.17868	0.319184	standard
5.20294	0.314213	standard
5.25269	0.296304	standard
6.18198	0.599262	standard
6.33899	0.764355	standard
6.5491	0.10879	standard
6.56764	0.101136	standard
6.62874	0.423956	standard
6.64721	0.69411	standard
6.67546	1.00001	standard
6.72977	0.489536	standard
6.74606	0.826808	standard
6.76474	0.541558	standard
6.81068	0.924258	standard
6.85685	0.044871	standard
6.90803	0.47662	standard
6.9274	0.582809	standard
6.98974	0.128145	standard
7.00907	0.360442	standard
7.03605	0.843908	standard
7.05505	0.534046	standard
7.47745	0.763466	standard
7.63436	0.598881	standard
2.94424	0.118735	standard
2.98403	0.094136	standard
3.01496	0.461941	standard
3.05484	0.554068	standard
3.06275	0.5315	standard
3.08498	0.506564	standard
3.13369	0.121721	standard
3.15579	0.0914342	standard
5.15908	0.297107	standard
5.1813	0.302931	standard
5.19884	0.295267	standard
5.22095	0.297068	standard
6.22473	0.617101	standard
6.30328	0.69631	standard
6.58536	0.176874	standard
6.59473	0.192551	standard
6.62602	0.426124	standard
6.6355	0.48902	standard
6.68377	0.826742	standard
6.72446	0.347906	standard
6.74884	0.720413	standard
6.75704	1.00002	standard
6.79768	0.810079	standard
6.92681	0.403912	standard
6.93695	0.462749	standard
6.96818	0.232858	standard
6.97832	0.31232	standard
7.03943	0.761074	standard
7.04946	0.620562	standard
7.51306	0.69614	standard
7.59162	0.61699	standard
2.96924	0.207256	standard
2.99652	0.187493	standard
3.01635	0.559249	standard
3.04362	0.585475	standard
3.072	0.568356	standard
3.08587	0.591767	standard
3.11911	0.211651	standard
3.13308	0.185353	standard
5.16929	0.388856	standard
5.18327	0.3955	standard
5.19656	0.395485	standard
5.21054	0.388857	standard
6.23852	0.824745	standard
6.29089	0.894244	standard
6.59623	0.281093	standard
6.60269	0.300658	standard
6.62341	0.516555	standard
6.62986	0.564339	standard
6.68803	0.996857	standard
6.7152	0.5297	standard
6.75006	0.867936	standard
6.75654	0.81704	standard
6.76453	0.779681	standard
6.79217	1.0	standard
6.93414	0.504331	standard
6.94093	0.558939	standard
6.96181	0.356802	standard
6.9685	0.420931	standard
7.04091	0.968306	standard
7.04765	0.848812	standard
7.52546	0.894153	standard
7.57783	0.824675	standard
2.98104	0.249939	standard
3.00177	0.237823	standard
3.01645	0.542173	standard
3.03718	0.557974	standard
3.07715	0.549348	standard
3.08726	0.566524	standard
3.11246	0.255084	standard
3.12267	0.236715	standard
5.17445	0.402581	standard
5.18456	0.408834	standard
5.19517	0.408827	standard
5.20529	0.402581	standard
6.24526	0.862455	standard
6.28454	0.916504	standard
6.60138	0.320639	standard
6.60627	0.339439	standard
6.62171	0.510437	standard
6.6266	0.54433	standard
6.69046	0.973381	standard
6.71089	0.607843	standard
6.75084	0.882516	standard
6.75569	0.834077	standard
6.76847	0.800648	standard
6.7892	1.0	standard
6.938	0.509265	standard
6.94312	0.553257	standard
6.95873	0.39527	standard
6.96385	0.443098	standard
7.04164	0.986747	standard
7.04676	0.894011	standard
7.53181	0.916453	standard
7.57108	0.862414	standard
2.98788	0.280832	standard
3.00455	0.273606	standard
3.01615	0.529494	standard
3.03291	0.53952	standard
3.08043	0.535623	standard
3.08855	0.548225	standard
3.10879	0.286595	standard
3.11682	0.273225	standard
5.17742	0.411745	standard
5.18555	0.418065	standard
5.19418	0.418237	standard
5.20221	0.411968	standard
6.24933	0.88748	standard
6.28077	0.931738	standard
6.60434	0.348048	standard
6.60826	0.36543	standard
6.62061	0.506961	standard
6.62452	0.532852	standard
6.69209	0.95962	standard
6.70841	0.655554	standard
6.75128	0.890044	standard
6.75525	0.850519	standard
6.7708	0.830026	standard
6.78736	0.998473	standard
6.94037	0.512727	standard
6.94451	0.549734	standard
6.95694	0.420306	standard
6.96107	0.458326	standard
7.04214	1.00016	standard
7.04622	0.922567	standard
7.53557	0.931705	standard
7.56702	0.887453	standard
2.99235	0.301203	standard
3.00633	0.297139	standard
3.01595	0.515353	standard
3.02984	0.521724	standard
3.08281	0.521246	standard
3.08945	0.530729	standard
3.10641	0.307364	standard
3.11305	0.297289	standard
5.17951	0.415205	standard
5.18615	0.421308	standard
5.19349	0.421306	standard
5.20013	0.415205	standard
6.252	0.897725	standard
6.27819	0.934896	standard
6.60622	0.363626	standard
6.60955	0.379591	standard
6.61981	0.49872	standard
6.62314	0.519301	standard
6.69319	0.941397	standard
6.70682	0.68373	standard
6.75163	0.893968	standard
6.75491	0.856853	standard
6.77234	0.849545	standard
6.78612	0.993351	standard
6.94206	0.513224	standard
6.9454	0.544779	standard
6.95584	0.435877	standard
6.95919	0.467016	standard
7.04243	1.00016	standard
7.04588	0.936754	standard
7.53815	0.934873	standard
7.56434	0.897705	standard
2.99542	0.315242	standard
3.00742	0.313241	standard
3.01565	0.501692	standard
3.02765	0.505625	standard
3.08459	0.507322	standard
3.09024	0.514683	standard
3.10482	0.321705	standard
3.11047	0.313856	standard
5.18099	0.415554	standard
5.18664	0.421521	standard
5.19299	0.42152	standard
5.19864	0.415554	standard
6.25389	0.91724	standard
6.27631	0.917242	standard
6.60761	0.381742	standard
6.61045	0.386103	standard
6.61931	0.493525	standard
6.62205	0.510268	standard
6.69408	0.922423	standard
6.70568	0.703983	standard
6.75182	0.886302	standard
6.75466	0.866403	standard
6.77333	0.859369	standard
6.78523	0.983675	standard
6.94315	0.508481	standard
6.9461	0.536165	standard
6.95505	0.444463	standard
6.9579	0.470669	standard
7.04273	1.00019	standard
7.04558	0.946086	standard
7.54004	0.917226	standard
7.56245	0.917225	standard
2.99661	0.32187	standard
3.00782	0.32055	standard
3.01555	0.497696	standard
3.02676	0.500793	standard
3.08529	0.503296	standard
3.09054	0.5099	standard
3.10413	0.328262	standard
3.10948	0.321187	standard
5.18159	0.416969	standard
5.18684	0.422907	standard
5.19279	0.422905	standard
5.19805	0.416969	standard
6.25468	0.918624	standard
6.27561	0.918626	standard
6.6081	0.386493	standard
6.61075	0.387558	standard
6.61901	0.489325	standard
6.62165	0.500776	standard
6.69438	0.917869	standard
6.70529	0.713145	standard
6.75192	0.880248	standard
6.75456	0.869071	standard
6.77377	0.859861	standard
6.78483	0.980919	standard
6.94364	0.50784	standard
6.9464	0.533926	standard
6.95475	0.448434	standard
6.95741	0.472708	standard
7.04283	1.0002	standard
7.04548	0.94966	standard
7.54073	0.918612	standard
7.56166	0.918611	standard
2.9977	0.327344	standard
3.00822	0.326797	standard
3.01536	0.493537	standard
3.02597	0.495786	standard
3.08588	0.498792	standard
3.09083	0.504751	standard
3.10363	0.333952	standard
3.10859	0.32758	standard
5.18208	0.417463	standard
5.18704	0.423495	standard
5.1926	0.423494	standard
5.19755	0.417463	standard
6.25538	0.92071	standard
6.27492	0.920712	standard
6.6086	0.391047	standard
6.61104	0.392266	standard
6.61881	0.495878	standard
6.62126	0.495234	standard
6.69467	0.91294	standard
6.70489	0.719922	standard
6.75202	0.879174	standard
6.75447	0.879406	standard
6.77412	0.869686	standard
6.78454	0.979361	standard
6.94404	0.50828	standard
6.9466	0.532914	standard
6.95445	0.450824	standard
6.95701	0.473495	standard
7.04293	1.00019	standard
7.04543	0.947202	standard
7.54143	0.920689	standard
7.56107	0.920689	standard
2.99949	0.337217	standard
3.00881	0.337643	standard
3.01516	0.487171	standard
3.02458	0.488253	standard
3.08697	0.492389	standard
3.09133	0.497341	standard
3.10274	0.344104	standard
3.1071	0.338793	standard
5.18298	0.419401	standard
5.18734	0.4254	standard
5.1923	0.425399	standard
5.19666	0.419401	standard
6.25647	0.924531	standard
6.27392	0.924532	standard
6.60939	0.398784	standard
6.61154	0.400237	standard
6.61841	0.490164	standard
6.62067	0.48914	standard
6.69517	0.906118	standard
6.70424	0.728989	standard
6.75212	0.878408	standard
6.75437	0.87857	standard
6.77472	0.879006	standard
6.78394	0.977186	standard
6.94473	0.508627	standard
6.947	0.530925	standard
6.95395	0.457622	standard
6.95622	0.477509	standard
7.04302	1.00018	standard
7.04529	0.957715	standard
7.54252	0.924534	standard
7.55988	0.924533	standard
3.00018	0.339863	standard
3.00911	0.340784	standard
3.01506	0.4823	standard
3.02399	0.482849	standard
3.08747	0.487173	standard
3.09163	0.491729	standard
3.10234	0.346753	standard
3.10651	0.341852	standard
5.18327	0.41805	standard
5.18744	0.423876	standard
5.1922	0.423876	standard
5.19636	0.41805	standard
6.25686	0.921961	standard
6.27343	0.921962	standard
6.60969	0.399556	standard
6.61174	0.401069	standard
6.61831	0.488802	standard
6.62037	0.48776	standard
6.69537	0.899091	standard
6.704	0.735687	standard
6.75222	0.880266	standard
6.75427	0.880395	standard
6.77501	0.878982	standard
6.78374	0.971843	standard
6.94503	0.505817	standard
6.94719	0.527076	standard
6.95376	0.457849	standard
6.95592	0.47648	standard
7.04312	1.00023	standard
7.04519	0.960302	standard
7.54291	0.921953	standard
7.55948	0.921952	standard
3.00088	0.345348	standard
3.00931	0.346592	standard
3.01496	0.482061	standard
3.02349	0.482202	standard
3.08786	0.486834	standard
3.09183	0.49107	standard
3.10205	0.352623	standard
3.10591	0.348088	standard
5.18367	0.421152	standard
5.18754	0.426881	standard
5.1921	0.42688	standard
5.19597	0.421152	standard
6.25736	0.927815	standard
6.27303	0.927816	standard
6.60998	0.404102	standard
6.61194	0.405748	standard
6.61811	0.486528	standard
6.62017	0.48525	standard
6.69557	0.900782	standard
6.7037	0.74443	standard
6.75221	0.879651	standard
6.75427	0.879767	standard
6.77521	0.886726	standard
6.78354	0.975585	standard
6.94533	0.508016	standard
6.94739	0.528543	standard
6.95356	0.462378	standard
6.95563	0.480001	standard
7.04312	1.00017	standard
7.04519	0.961762	standard
7.54331	0.927808	standard
7.55898	0.927808	standard
3.00197	0.354489	standard
3.0097	0.356268	standard
3.01486	0.48102	standard
3.0225	0.48054	standard
3.08856	0.485833	standard
3.09212	0.489523	standard
3.10145	0.361728	standard
3.10502	0.357745	standard
5.18417	0.424924	standard
5.18773	0.430677	standard
5.1919	0.430677	standard
5.19547	0.424924	standard
6.25805	0.936812	standard
6.27234	0.936813	standard
6.61048	0.412336	standard
6.61224	0.414069	standard
6.61792	0.49132	standard
6.61968	0.489994	standard
6.69596	0.902487	standard
6.7033	0.758761	standard
6.75231	0.888607	standard
6.75417	0.888691	standard
6.77561	0.899379	standard
6.78315	0.980869	standard
6.94572	0.520446	standard
6.94759	0.522178	standard
6.95326	0.470069	standard
6.95513	0.486066	standard
7.04322	1.00019	standard
7.04509	0.982057	standard
7.54401	0.936806	standard
7.55829	0.936806	standard
3.00365	0.366692	standard
3.0102	0.369209	standard
3.01456	0.476	standard
3.02111	0.474571	standard
3.08975	0.48097	standard
3.09272	0.483903	standard
3.10056	0.373907	standard
3.10363	0.370695	standard
5.18506	0.428921	standard
5.18803	0.434864	standard
5.1915	0.43434	standard
5.19458	0.428275	standard
6.25915	0.944811	standard
6.27125	0.944812	standard
6.61127	0.422655	standard
6.61273	0.424549	standard
6.61752	0.486493	standard
6.61908	0.484817	standard
6.69646	0.899077	standard
6.70271	0.776164	standard
6.75251	0.90462	standard
6.75398	0.904666	standard
6.7762	0.913053	standard
6.78265	0.982919	standard
6.94641	0.521727	standard
6.94799	0.523485	standard
6.95286	0.486552	standard
6.95444	0.484646	standard
7.04332	1.0002	standard
7.04489	1.0002	standard
7.5451	0.944807	standard
7.5572	0.944807	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Rosmarinic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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