3-Methoxytyramine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01027
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
	Note 1	18,19?20.21

Sample description:

Compound	Type	Concentration
3-Methoxytyramine	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	0.1%

Show/Hide Spin System Matrix

Spin System Matrix

	13	14	15	17	16	22	18	19	20	21
13	3.87	-11.5	-11.5	0	0	0	0	0	0	0
14	0	3.87	-11.5	0	0	0	0	0	0	0
15	0	0	3.87	0	0	0	0	0	0	0
17	0	0	0	6.907	8.078	0	0	0	0	0
16	0	0	0	0	6.818	1.992	1.0	1.0	0	0
22	0	0	0	0	0	6.971	1.0	1.0	0	0
18	0	0	0	0	0	0	2.931	-12.4	7.363	7.363
19	0	0	0	0	0	0	0	2.931	7.363	7.363
20	0	0	0	0	0	0	0	0	3.249	-12.4
21	0	0	0	0	0	0	0	0	0	3.249

Spectra

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

PPM	Amplitude	Peak Type
2.9157	0.0952292	standard
2.93039	0.205496	standard
2.9451	0.115316	standard
3.23441	0.172404	standard
3.24908	0.310671	standard
3.26381	0.140924	standard
3.86975	1.0	standard
6.80735	0.0551441	standard
6.80909	0.0591265	standard
6.81083	0.0554872	standard
6.82341	0.0778137	standard
6.8252	0.0830523	standard
6.82701	0.0776017	standard
6.89938	0.197425	standard
6.91552	0.138117	standard
6.96931	0.130418	standard
6.97108	0.139709	standard
6.97285	0.129993	standard
2.66379	0.0177621	standard
2.76709	0.045575	standard
2.9313	0.158435	standard
3.04824	0.23348	standard
3.12731	0.265315	standard
3.24997	0.239793	standard
3.41329	0.060349	standard
3.51679	0.0250791	standard
3.86975	1.0	standard
6.65039	0.0118731	standard
6.86939	0.428747	standard
6.96851	0.188095	standard
7.07768	0.0210551	standard
2.76764	0.0268293	standard
2.81892	0.0369053	standard
2.85939	0.0431704	standard
2.93023	0.149641	standard
3.01965	0.171539	standard
3.14862	0.207636	standard
3.16639	0.17926	standard
3.24985	0.207076	standard
3.32062	0.0519122	standard
3.36284	0.0526837	standard
3.41312	0.0370272	standard
3.86975	1.0	standard
6.71387	0.0175461	standard
6.87376	0.351168	standard
6.96699	0.173478	standard
2.81687	0.035493	standard
2.83194	0.035768	standard
2.84406	0.040847	standard
2.93049	0.145912	standard
3.00268	0.149764	standard
3.16691	0.181051	standard
3.18045	0.162647	standard
3.24939	0.200124	standard
3.287	0.0727128	standard
3.33641	0.0587351	standard
3.36529	0.047659	standard
3.86975	1.0	standard
6.74243	0.0223242	standard
6.75632	0.0183941	standard
6.84588	0.156484	standard
6.85509	0.172231	standard
6.87909	0.290199	standard
6.97059	0.180984	standard
2.83186	0.039551	standard
2.84077	0.041686	standard
2.85212	0.0437172	standard
2.93028	0.148653	standard
2.99595	0.141725	standard
3.00326	0.139626	standard
3.1743	0.173043	standard
3.18588	0.158528	standard
3.24933	0.200563	standard
3.27803	0.0827077	standard
3.32732	0.0618396	standard
3.35018	0.052363	standard
3.86975	1.0	standard
6.74564	0.023041	standard
6.75562	0.0222081	standard
6.76336	0.0227342	standard
6.85187	0.154131	standard
6.88073	0.280273	standard
6.96485	0.193854	standard
2.84986	0.0476449	standard
2.8591	0.0465846	standard
2.92293	0.141245	standard
2.93017	0.151232	standard
2.99036	0.136435	standard
2.99765	0.136777	standard
3.18066	0.167045	standard
3.19048	0.15567	standard
3.2493	0.201732	standard
3.27163	0.0927168	standard
3.31996	0.064761	standard
3.33834	0.0566125	standard
3.86975	1.0	standard
6.75357	0.0246141	standard
6.76272	0.026259	standard
6.76958	0.025956	standard
6.84309	0.133145	standard
6.85012	0.142165	standard
6.88213	0.273424	standard
6.96232	0.192686	standard
2.89007	0.0738625	standard
2.89399	0.0748888	standard
2.92747	0.176237	standard
2.9302	0.182629	standard
2.96373	0.118776	standard
2.96653	0.11914	standard
3.21384	0.159766	standard
3.24954	0.236808	standard
3.28572	0.0924585	standard
3.28908	0.0904321	standard
3.86975	1.0	standard
6.78897	0.0396181	standard
6.79331	0.0436958	standard
6.79753	0.042263	standard
6.8294	0.0910605	standard
6.83369	0.10221	standard
6.83791	0.100089	standard
6.89093	0.236168	standard
6.93125	0.100446	standard
6.96692	0.138404	standard
6.97118	0.142314	standard
6.97529	0.127849	standard
2.90573	0.0840771	standard
2.93008	0.19343	standard
2.95424	0.115472	standard
3.22522	0.166388	standard
3.24957	0.27667	standard
3.27411	0.117839	standard
3.86975	1.0	standard
6.79943	0.0474486	standard
6.80242	0.0514276	standard
6.80541	0.0493672	standard
6.82644	0.0832787	standard
6.82935	0.0916554	standard
6.83226	0.0880891	standard
6.89527	0.216176	standard
6.92217	0.12062	standard
6.96816	0.134943	standard
6.9711	0.14085	standard
6.97402	0.128475	standard
2.91183	0.0910072	standard
2.93021	0.201475	standard
2.94858	0.115882	standard
3.23089	0.172469	standard
3.24927	0.298208	standard
3.26766	0.133253	standard
3.86975	1.0	standard
6.80441	0.0513238	standard
6.80667	0.0555	standard
6.80893	0.052659	standard
6.82465	0.0798171	standard
6.82689	0.086708	standard
6.82904	0.0821877	standard
6.89776	0.20465	standard
6.91794	0.131428	standard
6.96883	0.13179	standard
6.97111	0.139891	standard
6.97328	0.12963	standard
2.91568	0.0950654	standard
2.93039	0.20547	standard
2.94508	0.114914	standard
3.23441	0.17239	standard
3.24908	0.310656	standard
3.26381	0.140919	standard
3.86975	1.0	standard
6.80735	0.0550021	standard
6.8091	0.0590373	standard
6.81084	0.0554776	standard
6.82341	0.0777969	standard
6.8252	0.0830333	standard
6.82701	0.077584	standard
6.89938	0.197415	standard
6.91552	0.138126	standard
6.96931	0.130394	standard
6.97108	0.139682	standard
6.97285	0.129969	standard
2.91821	0.0982153	standard
2.9305	0.208845	standard
2.94275	0.116256	standard
3.23674	0.17637	standard
3.24899	0.317457	standard
3.26129	0.148824	standard
3.86975	1.0	standard
6.80921	0.0569548	standard
6.8106	0.060635	standard
6.81217	0.0563502	standard
6.82257	0.0754997	standard
6.82411	0.0802934	standard
6.82567	0.0753496	standard
6.90049	0.19266	standard
6.91397	0.143041	standard
6.96957	0.129671	standard
6.97109	0.13953	standard
6.97253	0.13071	standard
2.92004	0.0994484	standard
2.93057	0.209823	standard
2.94106	0.113025	standard
3.23843	0.172421	standard
3.24892	0.322096	standard
3.25945	0.151478	standard
3.86975	1.0	standard
6.81044	0.057414	standard
6.81177	0.0612216	standard
6.81309	0.0578436	standard
6.82207	0.0747101	standard
6.82332	0.080186	standard
6.82457	0.074949	standard
6.90132	0.188573	standard
6.91288	0.146446	standard
6.96973	0.128683	standard
6.97109	0.13783	standard
6.97237	0.130032	standard
2.9208	0.101317	standard
2.93059	0.210195	standard
2.94043	0.114133	standard
3.23907	0.174488	standard
3.24889	0.325163	standard
3.25871	0.154625	standard
3.86975	1.0	standard
6.81106	0.058505	standard
6.81221	0.0630282	standard
6.81336	0.05892	standard
6.82174	0.073742	standard
6.82297	0.0782062	standard
6.8242	0.0734303	standard
6.90168	0.187715	standard
6.9124	0.147625	standard
6.96982	0.128847	standard
6.97109	0.138014	standard
6.97228	0.130304	standard
2.92138	0.100999	standard
2.93061	0.211784	standard
2.93977	0.115518	standard
3.23972	0.176482	standard
3.24889	0.323868	standard
3.25811	0.154566	standard
3.86975	1.0	standard
6.81141	0.0581805	standard
6.81263	0.062914	standard
6.81367	0.059593	standard
6.82155	0.0731112	standard
6.82267	0.0779436	standard
6.82379	0.0727855	standard
6.90197	0.186464	standard
6.91209	0.149049	standard
6.96993	0.128876	standard
6.97108	0.138371	standard
6.97217	0.129687	standard
2.92242	0.103698	standard
2.93063	0.212557	standard
2.93878	0.114623	standard
3.24071	0.174689	standard
3.24884	0.328894	standard
3.25707	0.15788	standard
3.86975	1.0	standard
6.81222	0.059732	standard
6.8132	0.0640553	standard
6.81419	0.0602002	standard
6.82113	0.0726121	standard
6.8221	0.076173	standard
6.82324	0.0703939	standard
6.90247	0.184405	standard
6.91139	0.151102	standard
6.97	0.128072	standard
6.97106	0.136014	standard
6.97211	0.128069	standard
2.92293	0.103716	standard
2.93066	0.213677	standard
2.93839	0.112919	standard
3.24111	0.17383	standard
3.24884	0.328201	standard
3.25658	0.157993	standard
3.86975	1.0	standard
6.8125	0.058634	standard
6.81353	0.0641021	standard
6.81437	0.060881	standard
6.82106	0.0731968	standard
6.8219	0.0773066	standard
6.82294	0.0713834	standard
6.90267	0.183515	standard
6.9112	0.151943	standard
6.97012	0.129351	standard
6.97106	0.138327	standard
6.97199	0.129348	standard
2.92332	0.10274	standard
2.93065	0.213523	standard
2.93799	0.113361	standard
3.2415	0.173025	standard
3.24884	0.327467	standard
3.25618	0.158014	standard
3.86975	1.0	standard
6.8128	0.0600108	standard
6.8137	0.0643663	standard
6.8146	0.060507	standard
6.82083	0.0720045	standard
6.82173	0.0767502	standard
6.82263	0.0716083	standard
6.90287	0.182743	standard
6.9109	0.152739	standard
6.97015	0.128172	standard
6.97105	0.136508	standard
6.97201	0.127503	standard
2.92396	0.105453	standard
2.93065	0.212493	standard
2.93734	0.114441	standard
3.24215	0.17514	standard
3.24884	0.32585	standard
3.25553	0.161261	standard
3.86975	1.0	standard
6.81329	0.06085	standard
6.8141	0.0652873	standard
6.8149	0.0613371	standard
6.82063	0.071861	standard
6.82143	0.0766242	standard
6.82224	0.0714613	standard
6.90316	0.181372	standard
6.9105	0.154072	standard
6.97018	0.127508	standard
6.97106	0.135074	standard
6.97193	0.127507	standard
2.92506	0.10848	standard
2.93071	0.217544	standard
2.93635	0.109812	standard
3.24314	0.170476	standard
3.24879	0.331996	standard
3.25444	0.164625	standard
3.86975	1.0	standard
6.81395	0.0608741	standard
6.81469	0.064511	standard
6.81542	0.0605479	standard
6.82021	0.0697361	standard
6.82096	0.0764392	standard
6.82152	0.0724155	standard
6.90376	0.179323	standard
6.90991	0.156196	standard
6.9704	0.130805	standard
6.97106	0.139642	standard
6.97171	0.130805	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-Methoxytyramine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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