2-Hexenal

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01360
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+
	Note 1	None

Sample description:

Compound	Type	Concentration
2-hexenal	Solute	Saturated1
CDCl3	Solvent	100%
TMS	Reference	0.5%

Show/Hide Spin System Matrix

Spin System Matrix

	8	9	10	11	12	13	14	15	16	17
8	0.973	-12.5	-12.5	7.387	7.387	0	0	0	0	0
9	0	0.973	-12.5	7.387	7.387	0	0	0	0	0
10	0	0	0.973	7.387	7.387	0	0	0	0	0
11	0	0	0	1.555	-12.4	7.532	7.532	0	0	0
12	0	0	0	0	1.555	7.532	7.532	0	0	0
13	0	0	0	0	0	2.326	-12.4	6.502	1.532	0
14	0	0	0	0	0	0	2.326	6.502	1.532	0
15	0	0	0	0	0	0	0	6.859	15.703	0
16	0	0	0	0	0	0	0	0	6.13	7.911
17	0	0	0	0	0	0	0	0	0	9.512

Spectra

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

PPM	Amplitude	Peak Type
0.958247	0.487246	standard
0.973008	1.0	standard
0.987759	0.529347	standard
1.51802	0.065143	standard
1.53287	0.279414	standard
1.54774	0.535745	standard
1.56264	0.526868	standard
1.57747	0.269304	standard
1.59234	0.0595267	standard
2.30462	0.173428	standard
2.30598	0.176717	standard
2.31909	0.475034	standard
2.33383	0.473349	standard
2.34693	0.174697	standard
2.3483	0.171544	standard
6.10621	0.120136	standard
6.12209	0.123722	standard
6.13765	0.133031	standard
6.1534	0.130688	standard
6.82991	0.104918	standard
6.84345	0.209835	standard
6.85715	0.124462	standard
6.86108	0.12088	standard
6.87479	0.19104	standard
6.88834	0.100211	standard
9.50413	0.40271	standard
9.51989	0.40271	standard
0.785366	0.226199	standard
0.841638	0.227362	standard
0.970202	1.0	standard
1.10501	0.75346	standard
1.29708	0.293727	standard
1.46537	0.332371	standard
1.65675	0.285659	standard
1.8094	0.186091	standard
1.87218	0.123359	standard
2.10557	0.275083	standard
2.26099	0.568958	standard
2.41923	0.444037	standard
2.58514	0.121469	standard
5.53295	0.00521013	standard
5.75047	0.0531381	standard
5.78667	0.0642573	standard
5.82972	0.0527123	standard
5.93466	0.0557341	standard
5.97701	0.0750572	standard
6.01202	0.0710661	standard
6.18215	0.169393	standard
6.36564	0.203579	standard
6.54215	0.139658	standard
6.71284	0.289441	standard
6.88338	0.131437	standard
6.92831	0.0960161	standard
7.10397	0.0951901	standard
7.27354	0.068968	standard
9.42205	0.442941	standard
9.60781	0.406613	standard
0.848217	0.290536	standard
0.970094	1.0	standard
1.07816	0.735459	standard
1.27194	0.122722	standard
1.3763	0.292349	standard
1.49223	0.385968	standard
1.61876	0.329189	standard
1.73503	0.201593	standard
1.86003	0.062537	standard
2.16675	0.277011	standard
2.28036	0.623103	standard
2.39002	0.552096	standard
2.50911	0.178786	standard
5.75166	0.00392712	standard
5.88774	0.0672311	standard
5.91071	0.088799	standard
5.938	0.06591	standard
6.01376	0.07079	standard
6.04026	0.101605	standard
6.1736	0.172287	standard
6.30041	0.194755	standard
6.41219	0.023562	standard
6.63812	0.130496	standard
6.75091	0.299023	standard
6.8646	0.146285	standard
6.89733	0.116016	standard
7.01235	0.140063	standard
7.12525	0.08963	standard
9.44937	0.494548	standard
9.57723	0.467271	standard
0.878381	0.339136	standard
0.97018	1.00001	standard
1.0548	0.696859	standard
1.33487	0.0961682	standard
1.41851	0.280193	standard
1.50915	0.416463	standard
1.60288	0.373553	standard
1.69258	0.207672	standard
1.78669	0.0596144	standard
2.20276	0.257537	standard
2.2895	0.597381	standard
2.37373	0.555396	standard
2.4625	0.191519	standard
5.85541	0.00294413	standard
5.96951	0.107425	standard
5.98921	0.0769234	standard
6.04882	0.0824543	standard
6.0675	0.120648	standard
6.16644	0.178675	standard
6.26287	0.195285	standard
6.34608	0.0188551	standard
6.68911	0.137741	standard
6.77369	0.307009	standard
6.859	0.156797	standard
6.88388	0.130839	standard
6.96988	0.172194	standard
7.05453	0.103486	standard
9.46418	0.528594	standard
9.56128	0.50641	standard
0.888863	0.353799	standard
0.97023	1.0	standard
1.04699	0.676377	standard
1.35746	0.090272	standard
1.43319	0.276848	standard
1.51462	0.428767	standard
1.59774	0.391537	standard
1.67807	0.212931	standard
1.76159	0.0591516	standard
2.21559	0.247982	standard
2.2923	0.58638	standard
2.36827	0.549537	standard
2.44721	0.192322	standard
5.88844	0.00291413	standard
5.98862	0.11136	standard
6.00585	0.0791301	standard
6.07591	0.124104	standard
6.16347	0.175551	standard
6.24962	0.189581	standard
6.32332	0.017192	standard
6.70668	0.136062	standard
6.78187	0.299589	standard
6.85771	0.155574	standard
6.87993	0.132347	standard
6.9563	0.179007	standard
7.03153	0.105533	standard
9.46924	0.523126	standard
9.55593	0.502955	standard
0.897219	0.366296	standard
0.970338	1.0	standard
1.04054	0.657257	standard
1.376	0.085511	standard
1.44523	0.274602	standard
1.51889	0.438697	standard
1.59367	0.402984	standard
1.66633	0.215882	standard
1.74131	0.058508	standard
2.22611	0.239246	standard
2.29475	0.573794	standard
2.36408	0.540151	standard
2.43496	0.190827	standard
5.91502	0.00299512	standard
6.00364	0.11471	standard
6.01873	0.080157	standard
6.08226	0.124208	standard
6.16102	0.169579	standard
6.23874	0.181278	standard
6.30487	0.015712	standard
6.72099	0.13188	standard
6.78866	0.287304	standard
6.85693	0.15137	standard
6.87695	0.130813	standard
6.94564	0.180599	standard
7.01335	0.104915	standard
9.47335	0.507151	standard
9.55157	0.489653	standard
0.935375	0.429745	standard
0.972077	1.00005	standard
1.00874	0.570789	standard
1.46336	0.0692083	standard
1.50004	0.271171	standard
1.53713	0.48805	standard
1.57431	0.469583	standard
1.61137	0.24023	standard
1.6485	0.056857	standard
2.27594	0.195157	standard
2.30894	0.503067	standard
2.34542	0.486015	standard
2.37887	0.17427	standard
6.02898	0.00340413	standard
6.069	0.11597	standard
6.10847	0.120074	standard
6.14753	0.143977	standard
6.18688	0.142925	standard
6.7878	0.111446	standard
6.82164	0.230596	standard
6.85581	0.13018	standard
6.86585	0.120956	standard
6.90013	0.182485	standard
6.93398	0.0994021	standard
9.49238	0.427217	standard
9.53184	0.427217	standard
0.948116	0.458806	standard
0.972678	1.00009	standard
0.997213	0.550526	standard
1.49359	0.0662501	standard
1.51822	0.276151	standard
1.54301	0.514766	standard
1.56779	0.50053	standard
1.59255	0.254205	standard
1.61731	0.0579087	standard
2.29261	0.184026	standard
2.31446	0.485865	standard
2.33894	0.476998	standard
2.3609	0.173324	standard
6.08984	0.117539	standard
6.11626	0.121387	standard
6.14223	0.136976	standard
6.16846	0.135174	standard
6.81098	0.107132	standard
6.83354	0.217565	standard
6.85633	0.125781	standard
6.86306	0.119717	standard
6.8859	0.186083	standard
6.90847	0.0992462	standard
9.49888	0.41088	standard
9.52525	0.41088	standard
0.954475	0.475598	standard
0.972909	1.0	standard
0.991337	0.537284	standard
1.50881	0.0650458	standard
1.52737	0.281795	standard
1.54596	0.527972	standard
1.56454	0.518151	standard
1.58314	0.262159	standard
1.60171	0.0588288	standard
2.2994	0.175669	standard
2.30098	0.179036	standard
2.31734	0.478356	standard
2.33573	0.474056	standard
2.35213	0.173725	standard
2.35374	0.170832	standard
6.10016	0.119038	standard
6.11991	0.122739	standard
6.13934	0.134282	standard
6.15914	0.132126	standard
6.82276	0.105624	standard
6.83969	0.212465	standard
6.85678	0.124407	standard
6.86184	0.119877	standard
6.87896	0.188956	standard
6.89588	0.0997369	standard
9.50215	0.405306	standard
9.52188	0.405306	standard
0.958247	0.48709	standard
0.973008	1.0	standard
0.987753	0.529942	standard
1.51802	0.0651532	standard
1.53287	0.279968	standard
1.54776	0.535452	standard
1.56261	0.528897	standard
1.57747	0.268896	standard
1.59235	0.0595089	standard
2.30462	0.173747	standard
2.30599	0.17707	standard
2.31909	0.475056	standard
2.33383	0.473112	standard
2.34693	0.174734	standard
2.3483	0.171584	standard
6.10621	0.120165	standard
6.12208	0.123748	standard
6.13765	0.133056	standard
6.1534	0.130714	standard
6.82992	0.104941	standard
6.84345	0.209881	standard
6.85714	0.124416	standard
6.86109	0.12083	standard
6.87479	0.191087	standard
6.88833	0.100235	standard
9.50413	0.402801	standard
9.51989	0.402801	standard
0.960745	0.497287	standard
0.97306	1.00082	standard
0.985335	0.523008	standard
1.52411	0.0647834	standard
1.53657	0.280869	standard
1.54893	0.538921	standard
1.56135	0.536891	standard
1.57373	0.272577	standard
1.58615	0.0596163	standard
2.30822	0.1724	standard
2.30938	0.175698	standard
2.32027	0.474498	standard
2.33255	0.472508	standard
2.34348	0.174695	standard
2.34462	0.171505	standard
6.11027	0.121046	standard
6.12347	0.124535	standard
6.13646	0.132266	standard
6.14963	0.129796	standard
6.83465	0.10457	standard
6.84593	0.208319	standard
6.85734	0.123564	standard
6.8607	0.120547	standard
6.87212	0.192651	standard
6.8834	0.100647	standard
9.50542	0.401419	standard
9.5186	0.401419	standard
0.962512	0.500688	standard
0.97311	1.0	standard
0.983613	0.517646	standard
1.52858	0.0641741	standard
1.53917	0.281413	standard
1.54979	0.543684	standard
1.56042	0.549266	standard
1.57106	0.280906	standard
1.58164	0.0621892	standard
2.31077	0.171614	standard
2.31181	0.174982	standard
2.32113	0.472579	standard
2.33164	0.472643	standard
2.34098	0.174444	standard
2.34195	0.171228	standard
6.11315	0.121912	standard
6.12446	0.125376	standard
6.13556	0.132003	standard
6.14686	0.129428	standard
6.83805	0.10451	standard
6.84772	0.207627	standard
6.85749	0.123894	standard
6.86035	0.121314	standard
6.87013	0.194168	standard
6.8798	0.101141	standard
9.50641	0.401245	standard
9.51771	0.401245	standard
0.963275	0.506048	standard
0.97311	1.0	standard
0.982938	0.516751	standard
1.53031	0.0643146	standard
1.54022	0.282334	standard
1.55013	0.545863	standard
1.56006	0.550177	standard
1.57	0.283277	standard
1.57986	0.0619726	standard
2.3118	0.171617	standard
2.31276	0.174973	standard
2.32145	0.473772	standard
2.33128	0.471461	standard
2.34003	0.174669	standard
2.34094	0.171481	standard
6.11434	0.122438	standard
6.12485	0.125841	standard
6.13527	0.132083	standard
6.14577	0.129488	standard
6.83944	0.104484	standard
6.84846	0.207326	standard
6.85758	0.123342	standard
6.86031	0.121046	standard
6.86944	0.195016	standard
6.87846	0.10147	standard
9.50671	0.401637	standard
9.51732	0.401637	standard
0.963869	0.508506	standard
0.97311	1.0	standard
0.98235	0.51281	standard
1.5319	0.0633485	standard
1.54115	0.276485	standard
1.55045	0.542376	standard
1.55974	0.540944	standard
1.56907	0.279362	standard
1.57837	0.0610502	standard
2.31267	0.168956	standard
2.31357	0.172234	standard
2.32175	0.464925	standard
2.33097	0.46491	standard
2.33914	0.172226	standard
2.34005	0.168947	standard
6.11533	0.121474	standard
6.12515	0.124767	standard
6.13497	0.13061	standard
6.14477	0.128037	standard
6.84065	0.103505	standard
6.84911	0.205194	standard
6.85766	0.12251	standard
6.86018	0.12026	standard
6.86874	0.193506	standard
6.87721	0.100578	standard
9.5071	0.397525	standard
9.51692	0.397525	standard
0.964907	0.506436	standard
0.973156	1.00168	standard
0.981336	0.513299	standard
1.53442	0.0632803	standard
1.54268	0.277121	standard
1.55095	0.541949	standard
1.55922	0.543811	standard
1.5675	0.278809	standard
1.57575	0.0622927	standard
2.31425	0.168734	standard
2.31504	0.17199	standard
2.32228	0.466261	standard
2.33044	0.466334	standard
2.33768	0.172073	standard
2.33847	0.168816	standard
6.11692	0.121723	standard
6.12575	0.125092	standard
6.13437	0.130183	standard
6.14319	0.127508	standard
6.84268	0.103301	standard
6.8502	0.204453	standard
6.8578	0.122325	standard
6.86004	0.120325	standard
6.86765	0.194068	standard
6.87517	0.100702	standard
9.5076	0.396635	standard
9.51642	0.396635	standard
0.965379	0.509107	standard
0.973159	1.00211	standard
0.980939	0.51302	standard
1.53551	0.0624025	standard
1.54335	0.279184	standard
1.55118	0.544627	standard
1.55899	0.54637	standard
1.56683	0.27965	standard
1.57466	0.0624428	standard
2.31484	0.168695	standard
2.31559	0.171937	standard
2.32248	0.46461	standard
2.33024	0.464776	standard
2.33713	0.172121	standard
2.33787	0.168877	standard
6.11771	0.122139	standard
6.12594	0.125418	standard
6.13417	0.130244	standard
6.1425	0.127572	standard
6.84347	0.103381	standard
6.8506	0.204466	standard
6.8578	0.122097	standard
6.85995	0.12019	standard
6.86716	0.194613	standard
6.87428	0.100915	standard
9.5079	0.397012	standard
9.51622	0.397012	standard
0.965775	0.509513	standard
0.973159	1.00233	standard
0.980543	0.513089	standard
1.53645	0.0623251	standard
1.54392	0.280295	standard
1.55137	0.545951	standard
1.5588	0.546898	standard
1.56623	0.280281	standard
1.57367	0.0625317	standard
2.31543	0.170437	standard
2.31613	0.173681	standard
2.32267	0.469289	standard
2.33004	0.46942	standard
2.33659	0.173828	standard
2.33729	0.170582	standard
6.11831	0.1227	standard
6.12624	0.126093	standard
6.13397	0.130688	standard
6.1419	0.127939	standard
6.84422	0.103741	standard
6.85099	0.205045	standard
6.85783	0.122083	standard
6.85992	0.12025	standard
6.86676	0.195645	standard
6.87353	0.101387	standard
9.5081	0.398545	standard
9.51593	0.398545	standard
0.966445	0.51306	standard
0.973159	1.00279	standard
0.979849	0.512903	standard
1.53819	0.062755	standard
1.54492	0.279814	standard
1.55169	0.54737	standard
1.55846	0.547148	standard
1.56523	0.281942	standard
1.57198	0.0627398	standard
2.31643	0.170988	standard
2.31706	0.17426	standard
2.32301	0.470981	standard
2.3297	0.470998	standard
2.33565	0.17428	standard
2.33629	0.171009	standard
6.1194	0.12614	standard
6.12653	0.129139	standard
6.13367	0.129139	standard
6.14081	0.12614	standard
6.84553	0.103207	standard
6.85169	0.201584	standard
6.85791	0.122754	standard
6.85974	0.122754	standard
6.86597	0.201584	standard
6.87212	0.103206	standard
9.50839	0.396488	standard
9.51563	0.396488	standard
0.967484	0.513633	standard
0.973159	1.00385	standard
0.978834	0.513697	standard
1.54077	0.0629378	standard
1.54649	0.28206	standard
1.5522	0.552795	standard
1.55792	0.551305	standard
1.56365	0.283093	standard
1.56935	0.0627525	standard
2.31793	0.170998	standard
2.31848	0.174448	standard
2.32349	0.474168	standard
2.32915	0.470943	standard
2.33419	0.174314	standard
2.3347	0.171065	standard
6.12108	0.126352	standard
6.12713	0.129348	standard
6.13318	0.129348	standard
6.13922	0.126352	standard
6.84757	0.103372	standard
6.85278	0.201934	standard
6.85804	0.122699	standard
6.85961	0.122699	standard
6.86488	0.201934	standard
6.87008	0.103372	standard
9.50899	0.397356	standard
9.51504	0.397356	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Hexenal

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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