3-Methyl-7,8-dihydroquinolin-5(6H)-one hydrochloride

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.05342
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H11NO.ClH/c1-7-5-8-9(11-6-7)3-2-4-10(8)12;/h5-6H,2-4H2,1H3;1H
	Note 1	20,21?18,19

Sample description:

Compound	Type	Concentration
3-Methyl-7,8-dihydroquinolin-5(6H)-one hydrochloride	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

	13	14	15	16	17	18	19	20	21	22	23
13	2.365	-14.0	-14.0	0	0	0	0	0	0	0	0
14	0	2.365	-14.0	0	0	0	0	0	0	0	0
15	0	0	2.365	0	0	0	0	0	0	0	0
16	0	0	0	2.172	-14.0	6.739	6.739	6.739	6.739	0	0
17	0	0	0	0	2.172	6.739	6.739	6.739	6.739	0	0
18	0	0	0	0	0	2.728	-14.0	0	0	0	0
19	0	0	0	0	0	0	2.728	0	0	0	0
20	0	0	0	0	0	0	0	3.076	-14.0	0	0
21	0	0	0	0	0	0	0	0	3.076	0	0
22	0	0	0	0	0	0	0	0	0	8.141	1.403
23	0	0	0	0	0	0	0	0	0	0	8.492

Spectra

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

PPM	Amplitude	Peak Type
2.14919	0.0456232	standard
2.16043	0.171232	standard
2.17164	0.255772	standard
2.18285	0.17408	standard
2.19407	0.0482805	standard
2.3645	1.0	standard
2.71652	0.178908	standard
2.72775	0.337616	standard
2.73896	0.169003	standard
3.06471	0.174249	standard
3.07595	0.338796	standard
3.08716	0.173858	standard
8.14013	0.230531	standard
8.14158	0.230143	standard
8.49071	0.226392	standard
8.49235	0.225987	standard
1.77637	0.0139621	standard
1.84441	0.0188711	standard
1.99547	0.0668371	standard
2.14475	0.147064	standard
2.36422	1.0	standard
2.59489	0.231098	standard
2.73173	0.234929	standard
2.93586	0.227297	standard
3.08125	0.261543	standard
3.24244	0.0883241	standard
8.15336	0.22549	standard
8.47902	0.225957	standard
1.91974	0.017866	standard
1.95024	0.0210593	standard
2.05022	0.0863384	standard
2.15663	0.178826	standard
2.26384	0.180147	standard
2.36443	1.0	standard
2.62848	0.199007	standard
2.73145	0.239493	standard
2.83856	0.0886043	standard
2.97504	0.188205	standard
3.08034	0.277166	standard
3.19133	0.111237	standard
8.13414	0.210979	standard
8.14901	0.221698	standard
8.48322	0.22185	standard
8.49808	0.209642	standard
1.98912	0.0222661	standard
2.0039	0.0243542	standard
2.08094	0.106289	standard
2.16249	0.206729	standard
2.24387	0.1793	standard
2.36446	1.00001	standard
2.65078	0.197983	standard
2.73142	0.268585	standard
2.81398	0.104752	standard
2.99729	0.191995	standard
3.07912	0.305875	standard
3.16263	0.131334	standard
8.13548	0.221349	standard
8.14703	0.230278	standard
8.48545	0.229669	standard
8.49705	0.221519	standard
2.02181	0.025793	standard
2.09125	0.113889	standard
2.16428	0.215733	standard
2.23715	0.180255	standard
2.36449	1.0	standard
2.65855	0.196525	standard
2.73117	0.27989	standard
2.80511	0.1118	standard
3.00532	0.191184	standard
3.07859	0.31381	standard
3.15289	0.13713	standard
8.13592	0.223865	standard
8.14622	0.230909	standard
8.48611	0.231119	standard
8.49639	0.223664	standard
2.03607	0.027122	standard
2.09956	0.119881	standard
2.16564	0.221708	standard
2.23157	0.180643	standard
2.30353	0.0766352	standard
2.36449	1.0	standard
2.66493	0.195009	standard
2.73087	0.289039	standard
2.79771	0.117939	standard
3.01186	0.1899	standard
3.07817	0.318972	standard
3.14507	0.14107	standard
8.13637	0.223062	standard
8.14577	0.230284	standard
8.48673	0.231337	standard
8.49595	0.224753	standard
2.10313	0.0367251	standard
2.13664	0.149459	standard
2.17022	0.246309	standard
2.20377	0.181869	standard
2.23728	0.0531167	standard
2.3645	1.0	standard
2.69509	0.189464	standard
2.72862	0.325191	standard
2.76222	0.149485	standard
3.04294	0.185015	standard
3.07649	0.334374	standard
3.11007	0.160155	standard
8.13855	0.228826	standard
8.14311	0.229549	standard
8.48918	0.228431	standard
8.49394	0.227542	standard
2.12628	0.0403453	standard
2.14867	0.161175	standard
2.17111	0.252428	standard
2.19353	0.178695	standard
2.2159	0.0513613	standard
2.3645	1.0	standard
2.70567	0.185393	standard
2.72809	0.33318	standard
2.75049	0.158684	standard
3.05374	0.179832	standard
3.07614	0.337793	standard
3.09855	0.167361	standard
8.1393	0.22867	standard
8.14241	0.228552	standard
8.49003	0.228552	standard
8.49314	0.22867	standard
2.13781	0.0430252	standard
2.15461	0.166184	standard
2.17143	0.254548	standard
2.18823	0.176779	standard
2.20505	0.0497626	standard
2.3645	1.0	standard
2.71111	0.183381	standard
2.72788	0.336148	standard
2.74471	0.163343	standard
3.0592	0.175412	standard
3.07601	0.338878	standard
3.09285	0.172469	standard
8.13972	0.229087	standard
8.142	0.228993	standard
8.49029	0.226491	standard
8.49277	0.226318	standard
2.14469	0.0439797	standard
2.15811	0.169695	standard
2.17156	0.254821	standard
2.18501	0.174413	standard
2.19847	0.0492858	standard
2.3645	1.0	standard
2.71434	0.178936	standard
2.72779	0.337523	standard
2.74125	0.167505	standard
3.06248	0.175277	standard
3.07596	0.339125	standard
3.08943	0.172817	standard
8.13985	0.225235	standard
8.14186	0.224904	standard
8.49062	0.22904	standard
8.49244	0.228566	standard
2.14919	0.0456852	standard
2.16043	0.171467	standard
2.17164	0.256122	standard
2.18285	0.174318	standard
2.19407	0.0483466	standard
2.3645	1.0	standard
2.71652	0.179153	standard
2.72775	0.338078	standard
2.73896	0.169234	standard
3.06471	0.174488	standard
3.07595	0.339259	standard
3.08716	0.174096	standard
8.14014	0.23113	standard
8.14158	0.231133	standard
8.49071	0.226961	standard
8.49235	0.226961	standard
2.15246	0.0461841	standard
2.16206	0.173307	standard
2.17171	0.256151	standard
2.18134	0.17276	standard
2.19094	0.0473903	standard
2.3645	1.0	standard
2.71811	0.175189	standard
2.72772	0.338417	standard
2.73733	0.172337	standard
3.0663	0.174346	standard
3.07591	0.339666	standard
3.08552	0.174347	standard
8.14012	0.223844	standard
8.1416	0.224404	standard
8.49088	0.228903	standard
8.49218	0.228618	standard
2.15375	0.046167	standard
2.16274	0.173172	standard
2.17173	0.256003	standard
2.1807	0.172909	standard
2.18965	0.0472632	standard
2.3645	1.0	standard
2.71875	0.175669	standard
2.72772	0.338206	standard
2.73668	0.172999	standard
3.06694	0.174541	standard
3.07591	0.339185	standard
3.08493	0.174232	standard
8.14023	0.226611	standard
8.1415	0.22723	standard
8.49099	0.232421	standard
8.49206	0.231744	standard
2.15494	0.0462054	standard
2.16333	0.172977	standard
2.17174	0.256054	standard
2.18013	0.173029	standard
2.18852	0.047473	standard
2.3645	1.0	standard
2.71929	0.174701	standard
2.7277	0.338142	standard
2.73609	0.173021	standard
3.06749	0.174195	standard
3.07591	0.339423	standard
3.08433	0.174196	standard
8.14035	0.232356	standard
8.14137	0.232359	standard
8.49092	0.224978	standard
8.49215	0.224969	standard
2.15682	0.046842	standard
2.16424	0.173258	standard
2.17176	0.256645	standard
2.17921	0.173323	standard
2.18674	0.0467482	standard
2.3645	1.0	standard
2.72023	0.174499	standard
2.72767	0.339737	standard
2.7352	0.174313	standard
3.06843	0.174743	standard
3.07591	0.339784	standard
3.08339	0.174744	standard
8.14042	0.233061	standard
8.1413	0.233085	standard
8.49098	0.226747	standard
8.49208	0.226742	standard
2.15761	0.0467799	standard
2.16466	0.17364	standard
2.17178	0.25687	standard
2.17884	0.173706	standard
2.18594	0.0467365	standard
2.3645	1.0	standard
2.72063	0.17447	standard
2.72767	0.339687	standard
2.7348	0.174274	standard
3.06882	0.174749	standard
3.07591	0.339707	standard
3.08299	0.174749	standard
8.14036	0.227727	standard
8.14136	0.227745	standard
8.49114	0.234651	standard
8.49192	0.234665	standard
2.1583	0.0466326	standard
2.16504	0.172873	standard
2.17178	0.256415	standard
2.17849	0.173413	standard
2.1852	0.046977	standard
2.3645	1.0	standard
2.72093	0.174051	standard
2.72767	0.339083	standard
2.7344	0.174052	standard
3.06917	0.174053	standard
3.07591	0.339098	standard
3.08265	0.174053	standard
8.14032	0.222404	standard
8.1414	0.221782	standard
8.49108	0.228935	standard
8.49198	0.228273	standard
2.16142	0.0469058	standard
2.1666	0.173317	standard
2.17179	0.25691	standard
2.17695	0.173385	standard
2.18213	0.0469178	standard
2.3645	1.0	standard
2.72246	0.174591	standard
2.72767	0.338809	standard
2.73287	0.174592	standard
3.07071	0.174734	standard
3.07586	0.340308	standard
3.08106	0.173887	standard
8.14049	0.22714	standard
8.14122	0.226953	standard
8.49127	0.236976	standard
8.49179	0.236832	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-Methyl-7,8-dihydroquinolin-5(6H)-one hydrochloride

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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