3,4-Dihydro-2H-1,5-benzodioxepin-6-ylmethylamine hydrochloride

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02074
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H13NO2.ClH/c11-7-8-3-1-4-9-10(8)13-6-2-5-12-9;/h1,3-4H,2,5-7,11H2;1H
	Note 1	17?18
	Note 2	19,20?21,22

Sample description:

Compound	Type	Concentration
3,4-Dihydro-2H-1,5-benzodioxepin-6-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

	14	15	16	17	18	19	20	21	22	23	24
14	7.066	0	0	8.149	7.752	0	0	0	0	0	0
15	0	2.225	-14.0	0	0	5.557	5.557	5.557	5.557	0	0
16	0	0	2.225	0	0	5.557	5.557	5.557	5.557	0	0
17	0	0	0	7.141	1.709	0	0	0	0	0	0
18	0	0	0	0	7.108	0	0	0	0	0	0
19	0	0	0	0	0	4.289	-14.0	0	0	0	0
20	0	0	0	0	0	0	4.289	0	0	0	0
21	0	0	0	0	0	0	0	4.23	-14.0	0	0
22	0	0	0	0	0	0	0	0	4.23	0	0
23	0	0	0	0	0	0	0	0	0	4.195	-14.0
24	0	0	0	0	0	0	0	0	0	0	4.195

Spectra

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

PPM	Amplitude	Peak Type
2.20647	0.0817339	standard
2.21568	0.274766	standard
2.22492	0.400336	standard
2.23413	0.275045	standard
2.24331	0.0818384	standard
4.19548	1.0	standard
4.22111	0.285811	standard
4.23034	0.527841	standard
4.23956	0.282133	standard
4.28023	0.280405	standard
4.28945	0.52466	standard
4.29867	0.279257	standard
7.05106	0.10488	standard
7.06413	0.301425	standard
7.07723	0.258048	standard
7.10111	0.237548	standard
7.1039	0.291411	standard
7.11386	0.154397	standard
7.11683	0.14388	standard
7.1332	0.253605	standard
7.13615	0.221225	standard
7.14639	0.175479	standard
7.14935	0.160588	standard
1.943	0.0375101	standard
2.07836	0.137307	standard
2.21579	0.226904	standard
2.35324	0.176276	standard
2.48932	0.0583881	standard
4.19747	0.832601	standard
4.28628	0.46018	standard
4.36796	0.239591	standard
4.42603	0.195675	standard
7.10476	1.0	standard
2.03773	0.0455611	standard
2.12878	0.163204	standard
2.22079	0.258812	standard
2.31283	0.192919	standard
2.40417	0.061408	standard
4.19723	0.962775	standard
4.2915	0.459838	standard
4.38215	0.202473	standard
6.88516	0.0121801	standard
7.10449	1.0	standard
7.28885	0.0185491	standard
2.085	0.055069	standard
2.15351	0.196721	standard
2.2226	0.300934	standard
2.29171	0.216335	standard
2.36035	0.068586	standard
4.19635	0.93232	standard
4.22499	0.7326	standard
4.29269	0.578578	standard
4.35911	0.226432	standard
6.93242	0.01677	standard
7.10359	1.0	standard
7.24307	0.029312	standard
2.10073	0.0617121	standard
2.16167	0.216756	standard
2.22308	0.329464	standard
2.28451	0.235754	standard
2.34558	0.0742072	standard
4.19571	0.983907	standard
4.22936	0.791514	standard
4.29095	0.666534	standard
4.35133	0.245135	standard
6.94864	0.0210011	standard
6.97269	0.019842	standard
7.10282	1.0	standard
7.22825	0.0369064	standard
2.11331	0.0652346	standard
2.16815	0.230232	standard
2.22344	0.340246	standard
2.27876	0.238007	standard
2.33374	0.075666	standard
4.19538	1.0	standard
4.23167	0.771337	standard
4.28885	0.680316	standard
4.34516	0.253412	standard
6.96119	0.023528	standard
6.98316	0.0209493	standard
7.03606	0.073554	standard
7.10213	0.944772	standard
7.21672	0.0433441	standard
2.16939	0.072053	standard
2.19688	0.242081	standard
2.22455	0.352711	standard
2.25223	0.241769	standard
2.27975	0.0720572	standard
4.19588	1.0	standard
4.23045	0.505013	standard
4.26002	0.461889	standard
4.28956	0.480379	standard
4.3172	0.253083	standard
7.01682	0.0437232	standard
7.05507	0.151255	standard
7.08944	0.521202	standard
7.1019	0.474781	standard
7.12288	0.399143	standard
7.13656	0.173998	standard
7.15658	0.10847	standard
7.1714	0.08668	standard
2.188	0.0799784	standard
2.20634	0.268794	standard
2.22476	0.391483	standard
2.24322	0.268601	standard
2.26158	0.0799278	standard
4.1955	1.00003	standard
4.21171	0.338119	standard
4.23038	0.531868	standard
4.24886	0.29346	standard
4.27102	0.290306	standard
4.2895	0.51923	standard
4.30794	0.276229	standard
7.03452	0.0676439	standard
7.05997	0.23341	standard
7.08506	0.365793	standard
7.09422	0.254985	standard
7.10224	0.385935	standard
7.1272	0.360748	standard
7.13465	0.210651	standard
7.15171	0.143911	standard
7.15951	0.122846	standard
2.19726	0.0812402	standard
2.21101	0.272774	standard
2.22484	0.39715	standard
2.23867	0.272774	standard
2.25242	0.0812402	standard
4.19548	1.0	standard
4.21649	0.3006	standard
4.23034	0.530652	standard
4.24415	0.285901	standard
4.27564	0.283156	standard
4.28945	0.523244	standard
4.30326	0.278662	standard
7.04294	0.0836803	standard
7.06225	0.272876	standard
7.08151	0.306857	standard
7.09779	0.234885	standard
7.10283	0.335507	standard
7.11704	0.147661	standard
7.12238	0.136317	standard
7.12999	0.285149	standard
7.13495	0.217071	standard
7.14916	0.16	standard
7.15426	0.139545	standard
2.20283	0.0817893	standard
2.2138	0.274351	standard
2.22486	0.399465	standard
2.23598	0.274134	standard
2.24695	0.0817593	standard
4.19548	1.0	standard
4.21928	0.290217	standard
4.23034	0.529621	standard
4.24138	0.283491	standard
4.27841	0.281275	standard
4.28945	0.524214	standard
4.3005	0.279194	standard
7.04789	0.0955433	standard
7.06349	0.291365	standard
7.07902	0.276984	standard
7.09974	0.234987	standard
7.10342	0.307244	standard
7.11515	0.14923	standard
7.11889	0.135527	standard
7.13191	0.263805	standard
7.13562	0.219807	standard
7.14748	0.170339	standard
7.15121	0.152187	standard
2.20647	0.0817528	standard
2.21568	0.274827	standard
2.22492	0.400218	standard
2.23413	0.275106	standard
2.24331	0.0818574	standard
4.19548	1.0	standard
4.22111	0.285888	standard
4.23034	0.528035	standard
4.23956	0.282211	standard
4.28023	0.280484	standard
4.28945	0.524885	standard
4.29867	0.279335	standard
7.05106	0.104898	standard
7.06413	0.301477	standard
7.07723	0.258096	standard
7.10111	0.237592	standard
7.1039	0.291465	standard
7.11386	0.154425	standard
7.11683	0.143905	standard
7.1332	0.253651	standard
7.13615	0.221266	standard
7.14639	0.175511	standard
7.14935	0.160617	standard
2.20913	0.081901	standard
2.21701	0.275234	standard
2.22492	0.400612	standard
2.23285	0.275347	standard
2.2407	0.082037	standard
4.19548	1.0	standard
4.22245	0.283625	standard
4.23034	0.527459	standard
4.23823	0.281399	standard
4.28151	0.280171	standard
4.2894	0.525337	standard
4.29729	0.279468	standard
7.05334	0.111767	standard
7.06457	0.30556	standard
7.07574	0.243692	standard
7.10193	0.231757	standard
7.10441	0.27548	standard
7.11297	0.160867	standard
7.11535	0.155491	standard
7.13419	0.247442	standard
7.13656	0.22259	standard
7.1456	0.182971	standard
7.14797	0.16829	standard
2.21022	0.0820783	standard
2.21753	0.275389	standard
2.22494	0.400779	standard
2.23233	0.275334	standard
2.23967	0.0819907	standard
4.19548	1.0	standard
4.22299	0.283199	standard
4.23034	0.526936	standard
4.23769	0.281416	standard
4.28206	0.279941	standard
4.2894	0.525545	standard
4.2968	0.279251	standard
7.05423	0.114814	standard
7.06467	0.307438	standard
7.07515	0.238153	standard
7.10234	0.234279	standard
7.10451	0.27267	standard
7.11267	0.163054	standard
7.11487	0.159009	standard
7.13459	0.244639	standard
7.13677	0.222303	standard
7.14529	0.18481	standard
7.14748	0.170779	standard
2.21115	0.0821181	standard
2.21802	0.275661	standard
2.22494	0.401377	standard
2.23186	0.275661	standard
2.23873	0.0821181	standard
4.19548	1.0	standard
4.22338	0.282166	standard
4.23034	0.52677	standard
4.23724	0.280812	standard
4.2825	0.279911	standard
4.2894	0.525449	standard
4.29631	0.279449	standard
7.05493	0.117471	standard
7.06477	0.308879	standard
7.07465	0.233351	standard
7.10273	0.234677	standard
7.1047	0.269269	standard
7.11238	0.165976	standard
7.11438	0.162921	standard
7.13498	0.243113	standard
7.13697	0.223065	standard
7.145	0.187177	standard
7.14699	0.173822	standard
2.21268	0.0820772	standard
2.21879	0.275571	standard
2.22494	0.401542	standard
2.23107	0.275919	standard
2.2372	0.0819695	standard
4.19548	1.0	standard
4.22418	0.281854	standard
4.23029	0.526479	standard
4.2365	0.280055	standard
4.28329	0.279913	standard
4.2894	0.525285	standard
4.29557	0.278897	standard
7.05621	0.122134	standard
7.06497	0.310756	standard
7.07376	0.225433	standard
7.1033	0.234126	standard
7.105	0.263013	standard
7.11188	0.170605	standard
7.1136	0.16903	standard
7.13557	0.239963	standard
7.13729	0.223317	standard
7.1445	0.190558	standard
7.14621	0.178316	standard
2.21332	0.0821299	standard
2.21911	0.275778	standard
2.22494	0.401646	standard
2.23077	0.275778	standard
2.23656	0.0821299	standard
4.19548	1.0	standard
4.22447	0.281334	standard
4.23029	0.526727	standard
4.23611	0.280476	standard
4.28359	0.27958	standard
4.2894	0.525153	standard
4.29522	0.279309	standard
7.05681	0.12422	standard
7.06507	0.311379	standard
7.07336	0.222193	standard
7.10349	0.232716	standard
7.10511	0.259646	standard
7.11156	0.169467	standard
7.11332	0.168221	standard
7.13575	0.234405	standard
7.13751	0.218528	standard
7.14429	0.191372	standard
7.14592	0.17952	standard
2.21391	0.0821812	standard
2.21941	0.27588	standard
2.22494	0.401684	standard
2.23047	0.27588	standard
2.23597	0.0821812	standard
4.19548	1.0	standard
4.22477	0.281162	standard
4.23029	0.526835	standard
4.23581	0.280431	standard
4.28388	0.279619	standard
4.2894	0.525656	standard
4.29493	0.279387	standard
7.0572	0.126018	standard
7.06512	0.306691	standard
7.07307	0.219201	standard
7.10367	0.231872	standard
7.10521	0.256909	standard
7.11147	0.173548	standard
7.11301	0.172953	standard
7.13606	0.236396	standard
7.1376	0.222167	standard
7.14409	0.192446	standard
7.14563	0.180977	standard
2.21647	0.0822925	standard
2.22069	0.276132	standard
2.22494	0.402166	standard
2.22919	0.276132	standard
2.23341	0.0822925	standard
4.19548	1.0	standard
4.22605	0.280371	standard
4.23029	0.526377	standard
4.23453	0.280045	standard
4.28516	0.279493	standard
4.2894	0.525164	standard
4.29364	0.27939	standard
7.05929	0.13455	standard
7.06537	0.311038	standard
7.07148	0.206496	standard
7.10462	0.22613	standard
7.10582	0.244144	standard
7.11055	0.180091	standard
7.11176	0.180645	standard
7.13703	0.228201	standard
7.13823	0.218376	standard
7.14327	0.195433	standard
7.14448	0.185654	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3,4-Dihydro-2H-1,5-benzodioxepin-6-ylmethylamine hydrochloride

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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