1-Methyl-6,7-diethoxy-3,4-dihydroisoquinoline

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02708
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C14H19NO2/c1-4-16-13-8-11-6-7-15-10(3)12(11)9-14(13)17-5-2/h8-9H,4-7H2,1-3H3
	Note 1	21,22,23,29,30?18,19,20,27,28
	Note 2	35?36
	Note 3	31,32?33,34

Sample description:

Compound	Type	Concentration
1-Methyl-6,7-diethoxy-3,4-dihydroisoquinoline	Solute	75uM
DSS	Reference	15uM
bis-Tris-d19	Buffer	11mM
NaCl	.	150mM
NaN3	.	0.04%.
Na Formate	.	200uM

Show/Hide Spin System Matrix

Spin System Matrix

	18	19	20	21	22	23	24	25	26	27	28	29	30	31	32	33	34	35	36
18	1.439	-14.0	-14.0	0	0	0	0	0	0	7.069	7.069	0	0	0	0	0	0	0	0
19	0	1.439	-14.0	0	0	0	0	0	0	7.069	7.069	0	0	0	0	0	0	0	0
20	0	0	1.439	0	0	0	0	0	0	7.069	7.069	0	0	0	0	0	0	0	0
21	0	0	0	1.413	-14.0	-14.0	0	0	0	0	0	7.069	7.069	0	0	0	0	0	0
22	0	0	0	0	1.413	-14.0	0	0	0	0	0	7.069	7.069	0	0	0	0	0	0
23	0	0	0	0	0	1.413	0	0	0	0	0	7.069	7.069	0	0	0	0	0	0
24	0	0	0	0	0	0	2.707	-14.0	-14.0	0	0	0	0	0	0	0	0	0	0
25	0	0	0	0	0	0	0	2.707	-14.0	0	0	0	0	0	0	0	0	0	0
26	0	0	0	0	0	0	0	0	2.707	0	0	0	0	0	0	0	0	0	0
27	0	0	0	0	0	0	0	0	0	4.202	-14.0	0	0	0	0	0	0	0	0
28	0	0	0	0	0	0	0	0	0	0	4.202	0	0	0	0	0	0	0	0
29	0	0	0	0	0	0	0	0	0	0	0	4.282	-14.0	0	0	0	0	0	0
30	0	0	0	0	0	0	0	0	0	0	0	0	4.282	0	0	0	0	0	0
31	0	0	0	0	0	0	0	0	0	0	0	0	0	3.073	-14.0	8.495	8.495	0	0
32	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.073	8.495	8.495	0	0
33	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.799	-14.0	0	0
34	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.799	0	0
35	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.42	0.5
36	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.09

Spectra

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

PPM	Amplitude	Peak Type
1.40103	0.262779	standard
1.4128	0.515205	standard
1.42479	0.332398	standard
1.4273	0.332228	standard
1.43928	0.514874	standard
1.45105	0.263157	standard
2.70679	1.0	standard
3.05906	0.169221	standard
3.07316	0.335413	standard
3.08731	0.171758	standard
3.78495	0.172608	standard
3.79908	0.334508	standard
3.81325	0.169166	standard
4.18453	0.0898865	standard
4.19629	0.256907	standard
4.20804	0.256817	standard
4.21981	0.0901724	standard
4.26477	0.0901154	standard
4.27655	0.256699	standard
4.28834	0.25669	standard
4.3001	0.0899344	standard
7.09013	0.315178	standard
7.41982	0.315034	standard
1.24448	0.360349	standard
1.42024	0.786485	standard
1.59609	0.453021	standard
2.70681	1.0	standard
2.8693	0.0873701	standard
2.98542	0.094006	standard
3.06988	0.221614	standard
3.23689	0.192807	standard
3.25896	0.204947	standard
3.61335	0.205268	standard
3.63562	0.193215	standard
3.80242	0.224498	standard
3.89023	0.111379	standard
3.94781	0.139439	standard
4.02111	0.168304	standard
4.12153	0.28655	standard
4.20066	0.287775	standard
4.29729	0.260165	standard
4.37616	0.251443	standard
4.47206	0.0931741	standard
4.5526	0.0793771	standard
7.09018	0.312683	standard
7.41977	0.312631	standard
1.29726	0.32007	standard
1.31572	0.325604	standard
1.41372	0.662737	standard
1.43349	0.662388	standard
1.53137	0.367943	standard
1.55015	0.361693	standard
2.70679	1.0	standard
2.90717	0.0792611	standard
2.934	0.0840511	standard
3.07024	0.230125	standard
3.20341	0.183831	standard
3.66889	0.183976	standard
3.80195	0.230137	standard
3.93848	0.086088	standard
3.96571	0.0839285	standard
4.02957	0.109673	standard
4.14654	0.280403	standard
4.22836	0.304483	standard
4.2629	0.295764	standard
4.34473	0.265197	standard
4.46202	0.0841572	standard
7.09005	0.313515	standard
7.4199	0.313438	standard
1.3245	0.299504	standard
1.34883	0.311928	standard
1.41248	0.609447	standard
1.43687	0.609447	standard
1.50053	0.334543	standard
1.52486	0.321294	standard
2.70679	1.0	standard
2.95586	0.092862	standard
2.96623	0.0955672	standard
3.06984	0.249058	standard
3.17119	0.181459	standard
3.70111	0.182069	standard
3.80234	0.248568	standard
3.90598	0.0954931	standard
3.91632	0.0927782	standard
4.07202	0.0985803	standard
4.15854	0.326036	standard
4.24427	0.459623	standard
4.32988	0.313933	standard
4.41665	0.0875241	standard
7.09008	0.313579	standard
7.41987	0.313474	standard
1.33408	0.294603	standard
1.3593	0.309876	standard
1.41238	0.59415	standard
1.43755	0.59394	standard
1.49063	0.325436	standard
1.51585	0.30922	standard
2.70679	1.0	standard
2.97695	0.102042	standard
3.06969	0.259166	standard
3.16095	0.18214	standard
3.71132	0.182791	standard
3.8025	0.25844	standard
3.89535	0.101902	standard
4.0862	0.0970355	standard
4.165	0.341658	standard
4.24386	0.499295	standard
4.32276	0.33407	standard
4.40157	0.0887861	standard
7.09013	0.313613	standard
7.41982	0.313649	standard
1.34188	0.290545	standard
1.3676	0.308799	standard
1.41235	0.583262	standard
1.43799	0.583099	standard
1.48275	0.320144	standard
1.50847	0.300977	standard
2.70679	1.0	standard
2.98525	0.109058	standard
3.06978	0.269278	standard
3.15279	0.182898	standard
3.71947	0.182264	standard
3.80246	0.268697	standard
3.88691	0.108512	standard
4.09768	0.095113	standard
4.16931	0.30517	standard
4.24367	0.417017	standard
4.31797	0.302752	standard
4.38957	0.0897011	standard
7.09013	0.313704	standard
7.41982	0.313725	standard
1.37734	0.272438	standard
1.41234	0.588978	standard
1.43932	0.589165	standard
1.47435	0.272834	standard
2.70679	1.0	standard
3.02968	0.144368	standard
3.07206	0.316583	standard
3.11448	0.183024	standard
3.75783	0.18304	standard
3.80015	0.316444	standard
3.84258	0.143625	standard
4.1495	0.0906635	standard
4.18481	0.257603	standard
4.22026	0.278654	standard
4.26491	0.277009	standard
4.30042	0.258854	standard
4.33572	0.090503	standard
7.09013	0.312416	standard
7.41987	0.314001	standard
1.3892	0.267403	standard
1.41326	0.668307	standard
1.43862	0.673307	standard
1.46276	0.267254	standard
2.70679	1.0	standard
3.04448	0.155854	standard
3.07274	0.327941	standard
3.10104	0.180682	standard
3.77122	0.179914	standard
3.7995	0.327487	standard
3.82777	0.155094	standard
4.16699	0.0903142	standard
4.19047	0.256935	standard
4.21407	0.2587	standard
4.23768	0.102106	standard
4.2471	0.102152	standard
4.27081	0.258279	standard
4.29431	0.257148	standard
4.31789	0.0902252	standard
7.09013	0.315098	standard
7.41982	0.315357	standard
1.39507	0.265015	standard
1.41278	0.53319	standard
1.42151	0.318225	standard
1.4305	0.318998	standard
1.43921	0.533473	standard
1.45692	0.265131	standard
2.70679	1.0	standard
3.05177	0.162172	standard
3.07298	0.332643	standard
3.0942	0.177185	standard
3.77806	0.176335	standard
3.79925	0.331816	standard
3.82049	0.161329	standard
4.17571	0.0901529	standard
4.19336	0.256744	standard
4.21104	0.257252	standard
4.22868	0.0915682	standard
4.256	0.0915712	standard
4.27365	0.256998	standard
4.29133	0.257231	standard
4.30897	0.0900966	standard
7.09013	0.315365	standard
7.41982	0.315177	standard
1.39863	0.263679	standard
1.41276	0.518977	standard
1.42602	0.44171	standard
1.43923	0.518958	standard
1.45338	0.263905	standard
2.70679	1.0	standard
3.05613	0.166757	standard
3.07311	0.334968	standard
3.09013	0.173763	standard
3.78217	0.173796	standard
3.79915	0.333357	standard
3.81618	0.166728	standard
4.18096	0.0899714	standard
4.19512	0.257118	standard
4.20924	0.256949	standard
4.22338	0.0905676	standard
4.2613	0.0906264	standard
4.27541	0.256954	standard
4.28953	0.25696	standard
4.30362	0.089973	standard
7.09013	0.313696	standard
7.41982	0.313796	standard
1.40103	0.263027	standard
1.4128	0.515035	standard
1.42479	0.33256	standard
1.4273	0.332577	standard
1.43928	0.51518	standard
1.45105	0.263086	standard
2.70679	1.0	standard
3.05905	0.169248	standard
3.07316	0.335839	standard
3.08731	0.171887	standard
3.78495	0.172634	standard
3.79908	0.334818	standard
3.81325	0.169192	standard
4.18453	0.0898905	standard
4.19629	0.256924	standard
4.20804	0.256986	standard
4.21981	0.0901973	standard
4.26477	0.0902032	standard
4.27655	0.256763	standard
4.28834	0.256833	standard
4.3001	0.0898884	standard
7.09013	0.31519	standard
7.41982	0.315108	standard
1.40269	0.262763	standard
1.4128	0.513269	standard
1.4229	0.277587	standard
1.42918	0.277544	standard
1.43928	0.513383	standard
1.44937	0.262447	standard
2.70679	1.0	standard
3.06109	0.170422	standard
3.07318	0.336123	standard
3.08538	0.171711	standard
3.78693	0.17178	standard
3.79903	0.335937	standard
3.81122	0.170343	standard
4.18701	0.0898357	standard
4.1971	0.256752	standard
4.20719	0.256888	standard
4.21728	0.0901392	standard
4.2673	0.090111	standard
4.27741	0.257109	standard
4.28748	0.256682	standard
4.29757	0.0898044	standard
7.09013	0.309374	standard
7.41982	0.309378	standard
1.40339	0.262507	standard
1.4128	0.51226	standard
1.42223	0.272007	standard
1.42986	0.27196	standard
1.43928	0.512501	standard
1.4487	0.262584	standard
2.70679	1.0	standard
3.06188	0.1703	standard
3.07321	0.336082	standard
3.08453	0.17216	standard
3.78773	0.171553	standard
3.79903	0.335341	standard
3.81038	0.170957	standard
4.188	0.0896822	standard
4.19743	0.256531	standard
4.20685	0.25649	standard
4.21629	0.089928	standard
4.26829	0.089951	standard
4.27774	0.256398	standard
4.28715	0.256497	standard
4.29658	0.0897312	standard
7.09013	0.317097	standard
7.41982	0.316878	standard
1.40398	0.262322	standard
1.4128	0.512287	standard
1.42163	0.269019	standard
1.43046	0.26903	standard
1.43928	0.512531	standard
1.44811	0.262471	standard
2.70679	1.0	standard
3.06262	0.171007	standard
3.07323	0.337238	standard
3.08384	0.172192	standard
3.78842	0.171408	standard
3.79903	0.335492	standard
3.80964	0.170229	standard
4.18889	0.0897274	standard
4.19773	0.256475	standard
4.20658	0.257117	standard
4.2154	0.0898662	standard
4.26918	0.0899942	standard
4.27802	0.256622	standard
4.28686	0.256458	standard
4.29569	0.0897285	standard
7.09013	0.315288	standard
7.41982	0.315176	standard
1.40497	0.26211	standard
1.4128	0.511316	standard
1.42063	0.265911	standard
1.43145	0.265837	standard
1.43929	0.511753	standard
1.44714	0.261844	standard
2.70679	1.0	standard
3.06381	0.171552	standard
3.07323	0.337039	standard
3.08265	0.171527	standard
3.78956	0.171469	standard
3.79903	0.334762	standard
3.8085	0.171496	standard
4.19038	0.089743	standard
4.19819	0.25632	standard
4.20609	0.256828	standard
4.21391	0.0899653	standard
4.27067	0.0899484	standard
4.2785	0.256908	standard
4.28634	0.25665	standard
4.2942	0.0896455	standard
7.09013	0.310695	standard
7.41982	0.310758	standard
1.40537	0.261954	standard
1.4128	0.511496	standard
1.42024	0.265015	standard
1.43185	0.264973	standard
1.43929	0.511203	standard
1.44672	0.261957	standard
2.70679	1.0	standard
3.06431	0.171491	standard
3.07323	0.336735	standard
3.08215	0.171489	standard
3.79005	0.171454	standard
3.799	0.33518	standard
3.808	0.171406	standard
4.19097	0.0896547	standard
4.19842	0.256101	standard
4.20585	0.256363	standard
4.21332	0.0898501	standard
4.27126	0.0899293	standard
4.27869	0.256829	standard
4.28613	0.25673	standard
4.29356	0.0898173	standard
7.09013	0.308539	standard
7.41982	0.30827	standard
1.40577	0.262073	standard
1.4128	0.51129	standard
1.41984	0.264443	standard
1.43225	0.264259	standard
1.43929	0.511375	standard
1.44635	0.261753	standard
2.70679	1.0	standard
3.0648	0.17149	standard
3.07323	0.336709	standard
3.08176	0.171382	standard
3.79055	0.171491	standard
3.79898	0.336897	standard
3.8075	0.171345	standard
4.19152	0.0897473	standard
4.19858	0.25593	standard
4.20569	0.256805	standard
4.21272	0.0898684	standard
4.27186	0.0898754	standard
4.27889	0.256508	standard
4.28595	0.256661	standard
4.29302	0.0896442	standard
7.09013	0.305888	standard
7.41987	0.313666	standard
1.40735	0.261629	standard
1.4128	0.510558	standard
1.41825	0.262533	standard
1.43383	0.262403	standard
1.43929	0.510361	standard
1.44474	0.261655	standard
2.70679	1.0	standard
3.06674	0.17185	standard
3.07328	0.337553	standard
3.07982	0.171822	standard
3.79248	0.171901	standard
3.79898	0.336295	standard
3.80552	0.171141	standard
4.19399	0.0897503	standard
4.19944	0.256887	standard
4.20483	0.25592	standard
4.21025	0.0898665	standard
4.27424	0.0897183	standard
4.27969	0.25676	standard
4.28514	0.256802	standard
4.29059	0.0897143	standard
7.09013	0.31226	standard
7.41982	0.312356	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

1-Methyl-6,7-diethoxy-3,4-dihydroisoquinoline

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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