8-Methyl-1,2,3,4-tetrahydroquinoline

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.14027
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H13N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2,4-5,11H,3,6-7H2,1H3
	Note 1	20,21?22,23
	Note 2	18?19

Sample description:

Compound	Type	Concentration
8-Methyl-1,2,3,4-tetrahydroquinoline	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	23
12	1.525	7.32	7.32	0	0	0	0	0	0	0	0	0
13	0	1.52	-14.0	0	0	0	0	0	0	0	0	0
14	0	0	1.52	0	0	0	0	0	0	0	0	0
15	0	0	0	6.724	0	0	8.104	8.104	0	0	0	0
16	0	0	0	0	1.892	-14.0	0	0	6.953	6.953	5.5	5.5
17	0	0	0	0	0	1.892	0	0	6.953	6.953	5.5	5.5
18	0	0	0	0	0	0	6.951	0	0	0	0	0
19	0	0	0	0	0	0	0	6.978	0	0	0	0
20	0	0	0	0	0	0	0	0	2.762	-14.0	0	0
21	0	0	0	0	0	0	0	0	0	2.762	0	0
22	0	0	0	0	0	0	0	0	0	0	3.241	-14.0
23	0	0	0	0	0	0	0	0	0	0	0	3.241

Spectra

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

PPM	Amplitude	Peak Type
1.50544	0.017791	standard
1.52196	1.00065	standard
1.54204	0.012275	standard
1.87098	0.0574192	standard
1.88052	0.14411	standard
1.88221	0.146852	standard
1.8917	0.241426	standard
1.90118	0.146198	standard
1.90292	0.14361	standard
1.91242	0.0572095	standard
2.75084	0.207464	standard
2.76238	0.405736	standard
2.77398	0.207922	standard
3.2315	0.213415	standard
3.24066	0.410483	standard
3.24976	0.213374	standard
6.71035	0.0926327	standard
6.72383	0.201215	standard
6.73742	0.11451	standard
6.94463	0.215098	standard
6.95811	0.195202	standard
6.97101	0.216571	standard
6.98449	0.193375	standard
1.52212	1.0	standard
1.72678	0.0970031	standard
1.88319	0.160441	standard
2.02736	0.159742	standard
2.15288	0.0606732	standard
2.18383	0.0613121	standard
2.6079	0.201036	standard
2.76803	0.24623	standard
2.93432	0.091763	standard
2.96006	0.0868981	standard
3.11491	0.203359	standard
3.24578	0.314731	standard
3.38173	0.135898	standard
6.47026	0.0217801	standard
6.57957	0.0268091	standard
6.72934	0.100194	standard
6.83991	0.285014	standard
6.90449	0.468333	standard
7.02538	0.125435	standard
7.15594	0.0469542	standard
1.52201	1.0	standard
1.66865	0.0385011	standard
1.67996	0.0381501	standard
1.78009	0.101767	standard
1.88405	0.172503	standard
1.98737	0.146921	standard
2.08137	0.0555531	standard
2.65518	0.195175	standard
2.76781	0.279924	standard
2.8824	0.111605	standard
3.15352	0.197357	standard
3.24346	0.334025	standard
3.33429	0.152309	standard
6.56221	0.0316941	standard
6.6485	0.0358383	standard
6.69145	0.0528511	standard
6.73218	0.078146	standard
6.81694	0.203724	standard
6.9098	0.342348	standard
7.01329	0.124721	standard
7.07631	0.0800472	standard
1.52201	1.0	standard
1.73258	0.035428	standard
1.81079	0.10672	standard
1.8865	0.184164	standard
1.96611	0.140478	standard
2.03951	0.0551892	standard
2.68029	0.19421	standard
2.7662	0.304351	standard
2.85254	0.129114	standard
3.17427	0.195029	standard
3.24229	0.341162	standard
3.31053	0.160837	standard
6.60633	0.0397072	standard
6.704	0.091199	standard
6.73553	0.05788	standard
6.8014	0.17328	standard
6.91434	0.28228	standard
6.93717	0.265103	standard
7.00285	0.131956	standard
7.04278	0.106788	standard
1.52201	1.0	standard
1.75028	0.0360981	standard
1.82135	0.1087	standard
1.88744	0.18818	standard
1.95901	0.138567	standard
2.02407	0.055181	standard
2.68888	0.194235	standard
2.76552	0.312119	standard
2.84233	0.135699	standard
3.18137	0.194532	standard
3.24195	0.343255	standard
3.30268	0.164056	standard
6.62069	0.043108	standard
6.70803	0.107792	standard
6.73703	0.049308	standard
6.79524	0.163572	standard
6.91665	0.266801	standard
6.94109	0.25303	standard
6.99838	0.135546	standard
7.03309	0.116871	standard
1.52201	1.0	standard
1.76453	0.037056	standard
1.82961	0.110333	standard
1.88821	0.191453	standard
1.95322	0.136986	standard
2.01147	0.054959	standard
2.69588	0.194302	standard
2.76497	0.318768	standard
2.83417	0.141082	standard
3.1871	0.194341	standard
3.24171	0.345024	standard
3.29641	0.166641	standard
6.63207	0.0461721	standard
6.71102	0.121193	standard
6.73823	0.042191	standard
6.78998	0.155915	standard
6.91893	0.25561	standard
6.94419	0.245544	standard
6.99437	0.139348	standard
7.02591	0.125011	standard
1.52201	1.0	standard
1.8288	0.0453522	standard
1.85779	0.119086	standard
1.86239	0.123721	standard
1.89083	0.209441	standard
1.91956	0.132935	standard
1.92431	0.133849	standard
1.9529	0.0551385	standard
2.7283	0.194749	standard
2.76302	0.350979	standard
2.79771	0.166991	standard
3.21347	0.19317	standard
3.24089	0.361197	standard
3.2683	0.183276	standard
6.68062	0.0654639	standard
6.72086	0.16911	standard
6.76111	0.124195	standard
6.93284	0.217351	standard
6.95924	0.229559	standard
6.97268	0.1775	standard
6.99936	0.156702	standard
1.52201	1.0	standard
1.84995	0.0497765	standard
1.86908	0.128963	standard
1.87246	0.132678	standard
1.89138	0.220378	standard
1.9104	0.135205	standard
1.91372	0.134258	standard
1.93281	0.0546584	standard
2.73946	0.196658	standard
2.76263	0.369363	standard
2.78576	0.181962	standard
3.22245	0.195461	standard
3.24073	0.376455	standard
3.25902	0.195665	standard
6.69578	0.0759267	standard
6.72274	0.181934	standard
6.74961	0.116887	standard
6.93849	0.210711	standard
6.96509	0.365874	standard
6.99173	0.169813	standard
1.52201	1.0	standard
1.86054	0.0530591	standard
1.87481	0.135391	standard
1.87734	0.138035	standard
1.89157	0.227703	standard
1.90579	0.137922	standard
1.90836	0.135575	standard
1.92262	0.0558921	standard
2.74514	0.199606	standard
2.76249	0.381788	standard
2.77986	0.193525	standard
3.22696	0.201192	standard
3.24067	0.387014	standard
3.25441	0.201309	standard
6.70321	0.0827307	standard
6.72344	0.189455	standard
6.74366	0.114459	standard
6.94151	0.210246	standard
6.96189	0.206265	standard
6.96772	0.233203	standard
6.98806	0.178594	standard
1.50242	0.0153101	standard
1.52204	1.00018	standard
1.86678	0.0549501	standard
1.87821	0.13983	standard
1.88026	0.142212	standard
1.89162	0.234675	standard
1.903	0.141993	standard
1.90509	0.139169	standard
1.91647	0.0565162	standard
2.74856	0.203305	standard
2.76243	0.393609	standard
2.7763	0.200243	standard
3.22967	0.207233	standard
3.24066	0.398918	standard
3.25164	0.207233	standard
6.70758	0.0878847	standard
6.72374	0.195535	standard
6.7399	0.113993	standard
6.94339	0.21151	standard
6.95961	0.192223	standard
6.96971	0.216724	standard
6.98588	0.18623	standard
1.50544	0.017791	standard
1.52196	1.00065	standard
1.54204	0.012275	standard
1.87098	0.0574192	standard
1.88052	0.144111	standard
1.88221	0.146853	standard
1.8917	0.241427	standard
1.90118	0.146199	standard
1.90292	0.143611	standard
1.91242	0.0572095	standard
2.75082	0.207544	standard
2.76238	0.405727	standard
2.77398	0.207921	standard
3.2315	0.213415	standard
3.24066	0.410482	standard
3.24976	0.213374	standard
6.71035	0.0926317	standard
6.72383	0.201215	standard
6.73742	0.11451	standard
6.94463	0.215098	standard
6.95811	0.195201	standard
6.97101	0.216571	standard
6.98449	0.193374	standard
1.50786	0.0208666	standard
1.52198	1.00024	standard
1.53958	0.0136501	standard
1.87395	0.0590468	standard
1.88213	0.148071	standard
1.88363	0.150803	standard
1.89172	0.249029	standard
1.89985	0.151233	standard
1.9013	0.148826	standard
1.9095	0.0590538	standard
2.75247	0.214203	standard
2.76238	0.417916	standard
2.77229	0.214204	standard
3.23279	0.219823	standard
3.24065	0.422734	standard
3.24848	0.219695	standard
6.71243	0.0969798	standard
6.72393	0.207876	standard
6.73553	0.116177	standard
6.94552	0.219571	standard
6.95712	0.201203	standard
6.9719	0.220129	standard
6.98345	0.200295	standard
1.50881	0.0224431	standard
1.52198	1.00034	standard
1.53538	0.0177266	standard
1.53844	0.0152555	standard
1.87519	0.0600779	standard
1.88277	0.15013	standard
1.88414	0.152938	standard
1.89172	0.252134	standard
1.89931	0.152925	standard
1.90068	0.15011	standard
1.90831	0.0597805	standard
2.75307	0.216748	standard
2.76238	0.422923	standard
2.7716	0.216925	standard
3.23333	0.222545	standard
3.24061	0.428649	standard
3.24793	0.222658	standard
6.71323	0.0987028	standard
6.72403	0.210244	standard
6.73484	0.116656	standard
6.94591	0.221205	standard
6.95672	0.20356	standard
6.9723	0.221242	standard
6.98305	0.203179	standard
1.50967	0.0248861	standard
1.52196	1.00082	standard
1.53467	0.0190937	standard
1.53759	0.0164982	standard
1.87618	0.0622615	standard
1.88333	0.154937	standard
1.88465	0.15769	standard
1.89172	0.262104	standard
1.89885	0.157453	standard
1.90017	0.155087	standard
1.90727	0.0623388	standard
2.75366	0.225099	standard
2.76238	0.438336	standard
2.771	0.225296	standard
3.23378	0.231409	standard
3.24061	0.445174	standard
3.24749	0.230872	standard
6.71392	0.103622	standard
6.72403	0.21797	standard
6.73414	0.120225	standard
6.94621	0.2288	standard
6.95632	0.211631	standard
6.97259	0.228229	standard
6.98271	0.212107	standard
1.51111	0.0291924	standard
1.52195	1.00109	standard
1.53325	0.0215688	standard
1.53616	0.0183158	standard
1.87796	0.0641314	standard
1.88426	0.159545	standard
1.88545	0.162507	standard
1.89175	0.269563	standard
1.89808	0.163262	standard
1.89922	0.160461	standard
1.90559	0.0640414	standard
2.75465	0.231595	standard
2.76235	0.452176	standard
2.77006	0.232016	standard
3.23452	0.237501	standard
3.24061	0.457837	standard
3.24674	0.237726	standard
6.71511	0.107763	standard
6.72413	0.224975	standard
6.73305	0.122199	standard
6.94681	0.233803	standard
6.95578	0.218556	standard
6.97309	0.233116	standard
6.98211	0.219549	standard
1.51169	0.032056	standard
1.52195	1.00091	standard
1.53268	0.023395	standard
1.53559	0.0196648	standard
1.87865	0.066216	standard
1.88472	0.166705	standard
1.88577	0.169563	standard
1.89175	0.278598	standard
1.89774	0.168611	standard
1.89885	0.165541	standard
1.90489	0.0661873	standard
2.75505	0.239603	standard
2.76233	0.468415	standard
2.76967	0.239996	standard
3.23487	0.246356	standard
3.24061	0.473863	standard
3.2464	0.245592	standard
6.71561	0.112157	standard
6.72413	0.232518	standard
6.73266	0.125988	standard
6.94701	0.241147	standard
6.95553	0.227059	standard
6.97339	0.240695	standard
6.98191	0.227464	standard
1.51228	0.0347867	standard
1.52194	1.00063	standard
1.53221	0.0248108	standard
1.535	0.0208401	standard
1.87935	0.0673493	standard
1.88504	0.16812	standard
1.88609	0.171148	standard
1.89178	0.283255	standard
1.89747	0.172099	standard
1.89848	0.169429	standard
1.9042	0.0673069	standard
2.75539	0.243849	standard
2.76233	0.475775	standard
2.76927	0.243849	standard
3.23517	0.25027	standard
3.24061	0.481234	standard
3.24615	0.249746	standard
6.716	0.114212	standard
6.72413	0.236489	standard
6.73226	0.127281	standard
6.9472	0.244205	standard
6.95533	0.231101	standard
6.97359	0.244081	standard
6.98162	0.231364	standard
1.51451	0.056609	standard
1.51894	0.233886	standard
1.52175	1.00161	standard
1.52527	0.208562	standard
1.52999	0.0378631	standard
1.53268	0.0298287	standard
1.88222	0.0784051	standard
1.88659	0.195169	standard
1.88742	0.198357	standard
1.89177	0.33213	standard
1.89619	0.20174	standard
1.89693	0.198544	standard
1.90133	0.0784581	standard
2.75698	0.284342	standard
2.76233	0.554877	standard
2.76768	0.284342	standard
3.2364	0.290573	standard
3.24061	0.561227	standard
3.24486	0.291341	standard
6.71799	0.138037	standard
6.72413	0.276175	standard
6.73038	0.143534	standard
6.9481	0.279822	standard
6.95434	0.273648	standard
6.97448	0.279209	standard
6.98073	0.274257	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

8-Methyl-1,2,3,4-tetrahydroquinoline

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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