2,3-Dihydrobenzo[b]furan-5-ylmethylamine hydrochloride

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.10754
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H11NO.ClH/c10-6-7-1-2-9-8(5-7)3-4-11-9;/h1-2,5H,3-4,6,10H2;1H
	Note 1	16,17 missing (saturated?)

Sample description:

Compound	Type	Concentration
2,3-Dihydrobenzo[b]furan-5-ylmethylamine 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

	12	13	14	15	16	17	18	19	20
12	7.21	8.033	0	0	0	0	1.502	0	0
13	0	6.86	0	0	0	0	0	0	0
14	0	0	3.248	-14.0	8.792	8.792	0	0	0
15	0	0	0	3.248	8.792	8.792	0	0	0
16	0	0	0	0	4.416	11.77	0	0	0
17	0	0	0	0	0	4.417	0	0	0
18	0	0	0	0	0	0	7.342	0	0
19	0	0	0	0	0	0	0	4.101	-14.0
20	0	0	0	0	0	0	0	0	4.101

Spectra

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

PPM	Amplitude	Peak Type
3.23327	0.256289	standard
3.24795	0.504506	standard
3.26257	0.256991	standard
4.10115	1.0	standard
4.40159	0.256219	standard
4.41619	0.504775	standard
4.43084	0.256166	standard
6.85367	0.24914	standard
6.86706	0.258566	standard
7.20251	0.171221	standard
7.20451	0.172382	standard
7.21588	0.166265	standard
7.21787	0.165063	standard
7.34114	0.331717	standard
7.34304	0.331954	standard
2.9917	0.107919	standard
3.03152	0.116647	standard
3.24355	0.33534	standard
3.45116	0.265046	standard
4.10123	1.0	standard
4.21006	0.311553	standard
4.4206	0.340806	standard
4.63254	0.118374	standard
4.67241	0.109396	standard
6.73623	0.109701	standard
6.933	0.31339	standard
7.14865	0.279645	standard
7.33907	0.529382	standard
3.09833	0.151422	standard
3.24262	0.385714	standard
3.3845	0.26821	standard
4.10115	1.0	standard
4.27944	0.275716	standard
4.42158	0.388844	standard
4.56579	0.152466	standard
6.78218	0.161528	standard
6.91409	0.33379	standard
7.14855	0.226565	standard
7.16432	0.246702	standard
7.33303	0.396379	standard
3.1338	0.180201	standard
3.24356	0.426915	standard
3.35227	0.270272	standard
4.10115	1.0	standard
4.31188	0.274178	standard
4.42061	0.429355	standard
4.53031	0.180903	standard
6.80362	0.184275	standard
6.90335	0.316449	standard
7.161	0.211906	standard
7.17374	0.228699	standard
7.2746	0.160976	standard
7.33523	0.364456	standard
3.14679	0.190379	standard
3.2443	0.441027	standard
3.34128	0.271737	standard
4.10115	1.0	standard
4.32282	0.274022	standard
4.4199	0.442771	standard
4.51737	0.191522	standard
6.81051	0.191732	standard
6.89933	0.310743	standard
7.1655	0.20645	standard
7.17723	0.22211	standard
7.26663	0.156021	standard
7.33593	0.358949	standard
3.15718	0.198457	standard
3.24489	0.451549	standard
3.33239	0.271949	standard
4.10115	1.0	standard
4.33176	0.274381	standard
4.41927	0.453688	standard
4.50699	0.199549	standard
6.81596	0.19776	standard
6.89596	0.306059	standard
7.16935	0.20246	standard
7.18007	0.217021	standard
7.26053	0.153915	standard
7.33655	0.35558	standard
3.20329	0.232613	standard
3.24721	0.491354	standard
3.29108	0.269817	standard
4.10115	1.0	standard
4.37303	0.270093	standard
4.41693	0.492294	standard
4.46083	0.232767	standard
6.8393	0.22551	standard
6.8794	0.281435	standard
7.18848	0.186673	standard
7.19394	0.194204	standard
7.22855	0.148755	standard
7.23415	0.157284	standard
7.33926	0.342068	standard
7.34477	0.325732	standard
3.21836	0.245327	standard
3.24768	0.499716	standard
3.27695	0.263875	standard
4.10115	1.0	standard
4.38722	0.263116	standard
4.41649	0.499743	standard
4.44576	0.245389	standard
6.84663	0.234984	standard
6.8734	0.272485	standard
7.19538	0.182167	standard
7.19903	0.18573	standard
7.22216	0.157123	standard
7.22581	0.161289	standard
7.34015	0.336103	standard
7.34397	0.327923	standard
3.22584	0.253266	standard
3.24783	0.502125	standard
3.26976	0.257949	standard
4.10115	1.0	standard
4.39435	0.257912	standard
4.41634	0.502018	standard
4.43827	0.253267	standard
6.8502	0.240169	standard
6.87023	0.267521	standard
7.19893	0.178902	standard
7.20176	0.180173	standard
7.21895	0.160862	standard
7.22178	0.162224	standard
7.34064	0.334227	standard
7.34346	0.331437	standard
3.2303	0.254697	standard
3.2479	0.503443	standard
3.26545	0.257703	standard
4.10115	1.0	standard
4.39867	0.257611	standard
4.41624	0.50394	standard
4.43381	0.254628	standard
6.85228	0.243964	standard
6.86834	0.263748	standard
7.20113	0.177169	standard
7.20332	0.178593	standard
7.21717	0.165119	standard
7.21936	0.164452	standard
7.34096	0.334997	standard
7.34315	0.334153	standard
3.23327	0.256289	standard
3.24795	0.504506	standard
3.26257	0.256991	standard
4.10115	1.0	standard
4.40159	0.256219	standard
4.41619	0.504775	standard
4.43084	0.256166	standard
6.85367	0.24914	standard
6.86706	0.258566	standard
7.20251	0.171222	standard
7.20451	0.172383	standard
7.21588	0.166266	standard
7.21787	0.165064	standard
7.34114	0.331719	standard
7.34304	0.331956	standard
3.23541	0.256906	standard
3.24795	0.503916	standard
3.26049	0.256905	standard
4.10115	1.0	standard
4.40362	0.256676	standard
4.41619	0.504238	standard
4.42871	0.256717	standard
6.85466	0.249784	standard
6.86616	0.257865	standard
7.20371	0.174847	standard
7.2052	0.175863	standard
7.21506	0.167467	standard
7.21672	0.166298	standard
7.34123	0.331009	standard
7.34289	0.331008	standard
3.2362	0.256765	standard
3.24797	0.503151	standard
3.2597	0.256819	standard
4.10115	1.0	standard
4.40446	0.255557	standard
4.41619	0.502676	standard
4.42791	0.256572	standard
6.85506	0.250067	standard
6.86577	0.257609	standard
7.20407	0.173204	standard
7.20553	0.174268	standard
7.21476	0.16929	standard
7.21622	0.168195	standard
7.34133	0.334477	standard
7.34279	0.334476	standard
3.23699	0.256779	standard
3.248	0.505571	standard
3.2589	0.256893	standard
4.10115	1.0	standard
4.40521	0.256542	standard
4.41616	0.504207	standard
4.42717	0.256873	standard
6.85546	0.250724	standard
6.86547	0.256971	standard
7.20444	0.171894	standard
7.20585	0.173006	standard
7.21444	0.168906	standard
7.21585	0.167767	standard
7.34141	0.332743	standard
7.34282	0.332742	standard
3.23818	0.256614	standard
3.248	0.505352	standard
3.25771	0.256742	standard
4.10115	1.0	standard
4.4064	0.256321	standard
4.41616	0.503663	standard
4.42593	0.25631	standard
6.85595	0.253039	standard
6.86487	0.254611	standard
7.205	0.169874	standard
7.20627	0.171005	standard
7.21392	0.169978	standard
7.21519	0.168841	standard
7.34151	0.340174	standard
7.34261	0.340173	standard
3.23873	0.25716	standard
3.248	0.505246	standard
3.25722	0.256664	standard
4.10115	1.0	standard
4.40689	0.256229	standard
4.41614	0.504729	standard
4.42539	0.256781	standard
6.85625	0.253103	standard
6.86468	0.254591	standard
7.2053	0.170298	standard
7.20648	0.171421	standard
7.21371	0.170445	standard
7.21489	0.169317	standard
7.34147	0.332701	standard
7.34265	0.3327	standard
3.23917	0.256508	standard
3.248	0.505101	standard
3.25677	0.257204	standard
4.10115	1.0	standard
4.40739	0.256173	standard
4.41614	0.504564	standard
4.42494	0.25609	standard
6.85645	0.253116	standard
6.86448	0.25453	standard
7.20559	0.171148	standard
7.20668	0.172223	standard
7.21361	0.17129	standard
7.2147	0.17021	standard
7.34144	0.326085	standard
7.34269	0.326084	standard
3.24121	0.257131	standard
3.248	0.504224	standard
3.25474	0.256154	standard
4.10115	1.0	standard
4.40937	0.255345	standard
4.41614	0.503275	standard
4.42291	0.256398	standard
6.85744	0.253855	standard
6.86359	0.253855	standard
7.20666	0.173989	standard
7.20739	0.174925	standard
7.21276	0.169236	standard
7.21367	0.168071	standard
7.34161	0.329396	standard
7.34252	0.329396	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2,3-Dihydrobenzo[b]furan-5-ylmethylamine hydrochloride

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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