7-Methyl-1,2,3,4-tetrahydro-1,8-naphthyridine

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03560
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H12N2/c1-7-4-5-8-3-2-6-10-9(8)11-7/h4-5H,2-3,6H2,1H3,(H,10,11)
	Note 1	21,22?17,18

Sample description:

Compound	Type	Concentration
7-Methyl-1,2,3,4-tetrahydro-1,8-naphthyridine	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

	12	13	14	15	16	17	18	19	20	21	22
12	2.356	-14.0	-14.0	0	0	0	0	0	0	0	0
13	0	2.356	-14.0	0	0	0	0	0	0	0	0
14	0	0	2.356	0	0	0	0	0	0	0	0
15	0	0	0	1.895	-14.0	6.618	6.618	0	0	5.784	5.784
16	0	0	0	0	1.895	6.618	6.618	0	0	5.784	5.784
17	0	0	0	0	0	2.749	-14.0	0	0	0	0
18	0	0	0	0	0	0	2.749	0	0	0	0
19	0	0	0	0	0	0	0	7.469	8.205	0	0
20	0	0	0	0	0	0	0	0	6.534	0	0
21	0	0	0	0	0	0	0	0	0	3.423	-14.0
22	0	0	0	0	0	0	0	0	0	0	3.423

Spectra

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

PPM	Amplitude	Peak Type
1.87386	0.0479154	standard
1.88419	0.150342	standard
1.89453	0.224258	standard
1.90481	0.150401	standard
1.91515	0.0479224	standard
2.35577	1.0	standard
2.7377	0.174652	standard
2.74872	0.339455	standard
2.75974	0.17421	standard
3.41382	0.177225	standard
3.42346	0.342092	standard
3.43306	0.177215	standard
6.52695	0.169077	standard
6.54053	0.167976	standard
7.46208	0.169036	standard
7.47576	0.167936	standard
1.55251	0.0209131	standard
1.58802	0.0239881	standard
1.73203	0.0959321	standard
1.88366	0.182828	standard
2.02949	0.174488	standard
2.16211	0.0746291	standard
2.18913	0.08105	standard
2.35577	1.0	standard
2.60115	0.214414	standard
2.75467	0.255026	standard
2.91305	0.0927981	standard
3.29025	0.197897	standard
3.42856	0.31683	standard
3.57154	0.137649	standard
6.4202	0.132774	standard
6.62521	0.202517	standard
7.37749	0.202469	standard
7.58251	0.131845	standard
1.68611	0.0285981	standard
1.785	0.113618	standard
1.88758	0.19611	standard
1.98877	0.167956	standard
2.08722	0.0583671	standard
2.35577	1.0	standard
2.64645	0.199453	standard
2.75403	0.286423	standard
2.8632	0.1157	standard
3.33142	0.19299	standard
3.4262	0.331893	standard
3.52177	0.152098	standard
6.46043	0.145059	standard
6.59715	0.192489	standard
7.40556	0.192488	standard
7.54218	0.145042	standard
1.7362	0.0327751	standard
1.81288	0.124267	standard
1.88982	0.205451	standard
1.9668	0.165006	standard
2.04235	0.055725	standard
2.35577	1.0	standard
2.67044	0.195759	standard
2.7523	0.306246	standard
2.83451	0.131908	standard
3.35346	0.19078	standard
3.42506	0.33613	standard
3.49689	0.159444	standard
6.47976	0.150943	standard
6.58228	0.186829	standard
7.42044	0.18682	standard
7.52295	0.150966	standard
1.75376	0.0344381	standard
1.82228	0.127639	standard
1.89066	0.208793	standard
1.95925	0.164053	standard
2.02675	0.054964	standard
2.35577	1.0	standard
2.67867	0.194576	standard
2.75163	0.312755	standard
2.82478	0.137619	standard
3.36094	0.189852	standard
3.42472	0.337495	standard
3.48864	0.162023	standard
6.48601	0.153247	standard
6.57712	0.185119	standard
7.42559	0.185125	standard
7.5167	0.153232	standard
1.76797	0.035735	standard
1.82979	0.130317	standard
1.89133	0.211486	standard
1.95317	0.162919	standard
2.01414	0.0544252	standard
2.35577	1.0	standard
2.68534	0.192926	standard
2.7511	0.317504	standard
2.81698	0.141693	standard
3.36702	0.188633	standard
3.42447	0.338169	standard
3.48201	0.163502	standard
6.49096	0.154644	standard
6.57296	0.182741	standard
7.42966	0.183333	standard
7.51175	0.154148	standard
1.83192	0.0431192	standard
1.86301	0.144226	standard
1.89377	0.221306	standard
1.92478	0.155292	standard
1.95552	0.0513087	standard
2.35577	1.0	standard
2.71626	0.185712	standard
2.74928	0.334624	standard
2.7823	0.159951	standard
3.39486	0.178615	standard
3.42368	0.341791	standard
3.45254	0.175419	standard
6.51287	0.162472	standard
6.55382	0.175419	standard
7.44889	0.175431	standard
7.48984	0.162471	standard
1.85297	0.0455065	standard
1.87366	0.14855	standard
1.89425	0.22363	standard
1.91485	0.152646	standard
1.93544	0.0498909	standard
2.35577	1.0	standard
2.72691	0.180499	standard
2.74893	0.33771	standard
2.77093	0.167473	standard
3.4043	0.177371	standard
3.42353	0.342395	standard
3.44276	0.177191	standard
6.51991	0.165824	standard
6.54728	0.172152	standard
7.45544	0.172268	standard
7.4828	0.165721	standard
1.86346	0.0470795	standard
1.87895	0.150301	standard
1.8944	0.223375	standard
1.90983	0.150468	standard
1.92535	0.0495215	standard
2.35577	1.0	standard
2.73227	0.17655	standard
2.7488	0.33911	standard
2.76534	0.172734	standard
3.40905	0.177196	standard
3.42346	0.342541	standard
3.43791	0.177345	standard
6.52338	0.167925	standard
6.54391	0.17002	standard
7.45881	0.170204	standard
7.47923	0.168325	standard
1.86975	0.0473241	standard
1.88209	0.150009	standard
1.89451	0.224509	standard
1.90681	0.150127	standard
1.91925	0.0485384	standard
2.35577	1.0	standard
2.73557	0.175974	standard
2.74874	0.339955	standard
2.76197	0.172853	standard
3.41187	0.177391	standard
3.42346	0.342679	standard
3.43504	0.177392	standard
6.52546	0.169072	standard
6.54192	0.169033	standard
7.46079	0.169041	standard
7.47715	0.169111	standard
1.87386	0.0479814	standard
1.88419	0.15055	standard
1.89453	0.224522	standard
1.90481	0.150609	standard
1.91515	0.0479884	standard
2.35577	1.0	standard
2.7377	0.174893	standard
2.74872	0.339899	standard
2.75974	0.174451	standard
3.41382	0.177474	standard
3.42346	0.342663	standard
3.43306	0.177464	standard
6.52695	0.169108	standard
6.54053	0.16912	standard
7.46208	0.169087	standard
7.47576	0.169069	standard
1.87688	0.0480487	standard
1.8857	0.150423	standard
1.89455	0.224182	standard
1.90338	0.150329	standard
1.91223	0.0480249	standard
2.35577	1.0	standard
2.73928	0.174649	standard
2.74869	0.339868	standard
2.75811	0.174648	standard
3.41519	0.177293	standard
3.42345	0.342078	standard
3.43168	0.177176	standard
6.52784	0.16789	standard
6.53964	0.168998	standard
7.46307	0.169094	standard
7.47477	0.16787	standard
1.87806	0.0481008	standard
1.88632	0.149536	standard
1.89455	0.225225	standard
1.90278	0.149537	standard
1.91104	0.0481018	standard
2.35577	1.0	standard
2.73988	0.174822	standard
2.74869	0.340173	standard
2.75751	0.174821	standard
3.41574	0.177422	standard
3.42341	0.343	standard
3.43113	0.177534	standard
6.52824	0.169072	standard
6.53925	0.169075	standard
7.46347	0.169118	standard
7.47437	0.169117	standard
1.87905	0.0480285	standard
1.88683	0.149609	standard
1.89458	0.224716	standard
1.90229	0.150586	standard
1.91005	0.0480483	standard
2.35577	1.0	standard
2.74042	0.175005	standard
2.74869	0.340171	standard
2.75692	0.174827	standard
3.41623	0.177389	standard
3.42341	0.342947	standard
3.43064	0.177524	standard
6.52864	0.168961	standard
6.53885	0.169122	standard
7.46377	0.168911	standard
7.47408	0.169074	standard
1.88084	0.0480352	standard
1.88771	0.150934	standard
1.89457	0.224901	standard
1.90144	0.149835	standard
1.90836	0.0479798	standard
2.35577	1.0	standard
2.74136	0.174638	standard
2.74869	0.339879	standard
2.75603	0.174638	standard
3.41702	0.177224	standard
3.42341	0.342762	standard
3.42984	0.177414	standard
6.52923	0.169074	standard
6.53835	0.168545	standard
7.46436	0.169091	standard
7.47348	0.168601	standard
1.88153	0.0480191	standard
1.88806	0.151073	standard
1.89458	0.224745	standard
1.90108	0.149867	standard
1.90757	0.0480864	standard
2.35577	1.0	standard
2.74171	0.174968	standard
2.74869	0.339624	standard
2.75563	0.174696	standard
3.41737	0.177685	standard
3.42341	0.342979	standard
3.4295	0.177154	standard
6.52943	0.168931	standard
6.53806	0.169009	standard
7.46456	0.169033	standard
7.47328	0.168589	standard
1.88222	0.0480755	standard
1.8884	0.150181	standard
1.89457	0.224158	standard
1.90076	0.150185	standard
1.90698	0.0479965	standard
2.35577	1.0	standard
2.74206	0.174576	standard
2.74869	0.339926	standard
2.75528	0.175101	standard
3.41767	0.177689	standard
3.42341	0.342994	standard
3.4292	0.177109	standard
6.52963	0.169086	standard
6.53786	0.16909	standard
7.46486	0.169149	standard
7.47299	0.169148	standard
1.88504	0.0480049	standard
1.88984	0.148525	standard
1.8946	0.223658	standard
1.89936	0.148546	standard
1.90411	0.0479367	standard
2.35577	1.0	standard
2.74359	0.174894	standard
2.74864	0.340277	standard
2.75375	0.174039	standard
3.41895	0.177259	standard
3.42341	0.342426	standard
3.42786	0.177259	standard
6.53062	0.169059	standard
6.53697	0.167753	standard
7.46575	0.169035	standard
7.47209	0.167994	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

7-Methyl-1,2,3,4-tetrahydro-1,8-naphthyridine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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