6-Methylhept-5-en-2-one

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00948
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
	Note 1	No distinction between 10,11,12 and 13,14,15
	Note 2	Processed by Kirsten Gasser

Sample description:

Compound	Type	Concentration
6-Methylhept-5-en-2-one	solute	100mM
Chloroform-d	solvent	100.0%
TMS	reference	0.05%

Show/Hide Spin System Matrix

Spin System Matrix

	10	11	12	13	14	15	16	17	18	19	20	21	22	23
10	1.617	-12.4	0	0	0	0	0	0	0	0	0	1.574	0	0
11	0	1.617	0	0	0	0	0	0	0	0	0	1.574	0	0
12	0	0	1.617	0	0	0	0	0	0	0	0	1.574	0	0
13	0	0	0	1.677	-12.4	0	0	0	0	0	0	1.622	0	0
14	0	0	0	0	1.677	0	0	0	0	0	0	1.622	0	0
15	0	0	0	0	0	1.677	0	0	0	0	0	1.622	0	0
16	0	0	0	0	0	0	2.139	0	0	0	0	0	0	0
17	0	0	0	0	0	0	0	2.139	-12.4	0	0	0	0	0
18	0	0	0	0	0	0	0	0	2.139	0	0	0	0	0
19	0	0	0	0	0	0	0	0	0	2.253	-12.4	6.439	7.658	7.658
20	0	0	0	0	0	0	0	0	0	0	2.253	6.439	7.658	7.658
21	0	0	0	0	0	0	0	0	0	0	0	5.063	0	0
22	0	0	0	0	0	0	0	0	0	0	0	0	2.456	-12.4
23	0	0	0	0	0	0	0	0	0	0	0	0	0	2.456

Spectra

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

PPM	Amplitude	Peak Type
1.61614	0.637282	standard
1.61842	0.637406	standard
1.67598	0.622106	standard
1.67858	0.622051	standard
2.13904	1.0	standard
2.23119	0.072457	standard
2.24628	0.172019	standard
2.25848	0.176442	standard
2.27346	0.0868767	standard
2.44083	0.163912	standard
2.4561	0.291862	standard
2.47139	0.138066	standard
5.04901	0.0560987	standard
5.05216	0.0540183	standard
5.06012	0.0900911	standard
5.06291	0.10492	standard
5.06571	0.0897547	standard
5.07366	0.0542813	standard
5.0768	0.0561487	standard
1.64667	0.824044	standard
2.13947	1.0	standard
2.34109	0.279557	standard
2.44622	0.242059	standard
2.61945	0.0378901	standard
2.71021	0.0132251	standard
2.76	0.0195721	standard
2.90987	0.00358113	standard
4.88993	0.0443141	standard
4.92881	0.0426401	standard
5.02919	0.0709311	standard
5.0636	0.0826841	standard
5.09812	0.0708521	standard
5.1985	0.0426441	standard
5.23728	0.0442671	standard
1.60825	0.579035	standard
1.62954	0.632699	standard
1.66424	0.628085	standard
1.68702	0.571621	standard
2.02176	0.0391851	standard
2.13909	1.00001	standard
2.30444	0.179923	standard
2.32795	0.186528	standard
2.37808	0.231058	standard
2.45466	0.188516	standard
2.57127	0.0581771	standard
2.64539	0.026146	standard
2.72231	0.00386013	standard
4.94756	0.0470974	standard
4.97334	0.0453431	standard
5.04029	0.0753783	standard
5.06327	0.08798	standard
5.08612	0.0754491	standard
5.15312	0.045313	standard
5.17902	0.047072	standard
1.61004	0.550887	standard
1.62538	0.57118	standard
1.66862	0.565886	standard
1.68495	0.544476	standard
2.13908	1.00001	standard
2.21347	0.136267	standard
2.28771	0.162619	standard
2.32444	0.109864	standard
2.36028	0.130449	standard
2.38519	0.152087	standard
2.45673	0.167537	standard
2.53936	0.053691	standard
2.5897	0.0311574	standard
2.66131	0.00423613	standard
4.97625	0.046498	standard
4.99566	0.0447711	standard
5.04585	0.0744941	standard
5.06308	0.0869021	standard
5.08037	0.0744814	standard
5.1305	0.044759	standard
5.1499	0.0464902	standard
1.61076	0.556132	standard
1.62429	0.570326	standard
1.66978	0.564917	standard
1.68415	0.549994	standard
2.13913	1.0	standard
2.21788	0.124001	standard
2.28463	0.159505	standard
2.31928	0.096004	standard
2.35304	0.111371	standard
2.39043	0.14103	standard
2.45691	0.166508	standard
2.51146	0.0498562	standard
2.53222	0.049478	standard
2.57172	0.0341261	standard
2.62957	0.00338512	standard
4.98587	0.047443	standard
5.00315	0.045674	standard
5.04773	0.0760113	standard
5.06306	0.088678	standard
5.07838	0.0759952	standard
5.12297	0.045677	standard
5.14024	0.047438	standard
1.61137	0.560072	standard
1.62352	0.570427	standard
1.67061	0.564774	standard
1.68351	0.553868	standard
2.13905	1.0	standard
2.22124	0.115917	standard
2.28156	0.155535	standard
2.31535	0.0872854	standard
2.33519	0.0861203	standard
2.34335	0.086421	standard
2.39452	0.135589	standard
2.4569	0.166263	standard
2.49939	0.052018	standard
2.52609	0.0481281	standard
2.55741	0.037405	standard
2.60854	0.00349513	standard
4.99358	0.0481865	standard
5.00908	0.046377	standard
5.04925	0.077188	standard
5.06305	0.0900761	standard
5.07677	0.0772191	standard
5.11697	0.0463774	standard
5.13251	0.0481801	standard
1.6143	0.596872	standard
1.62027	0.598162	standard
1.674	0.58985	standard
1.68044	0.588383	standard
2.13905	1.0	standard
2.19375	0.0499062	standard
2.19956	0.048851	standard
2.23539	0.124273	standard
2.26806	0.15616	standard
2.30075	0.0780885	standard
2.42132	0.140132	standard
2.45682	0.20255	standard
2.49375	0.0806362	standard
2.49935	0.0769261	standard
2.52081	0.005349	standard
5.02823	0.0526392	standard
5.036	0.0506992	standard
5.05603	0.0843121	standard
5.06296	0.098409	standard
5.06985	0.0843647	standard
5.08989	0.0507022	standard
5.09769	0.0526324	standard
1.61526	0.614475	standard
1.61929	0.614707	standard
1.67513	0.609319	standard
1.67936	0.608713	standard
2.13904	1.0	standard
2.21634	0.0587438	standard
2.24095	0.148808	standard
2.26257	0.160237	standard
2.28628	0.0824799	standard
2.4318	0.153185	standard
2.45677	0.245601	standard
2.48222	0.108623	standard
5.03978	0.0546152	standard
5.04493	0.0525527	standard
5.05834	0.0875263	standard
5.06294	0.102124	standard
5.06749	0.0876052	standard
5.08091	0.052574	standard
5.08609	0.054614	standard
1.61583	0.629336	standard
1.61872	0.629534	standard
1.67567	0.617563	standard
1.67889	0.617333	standard
2.13904	1.0	standard
2.22568	0.0665572	standard
2.24437	0.163992	standard
2.25988	0.169822	standard
2.27832	0.085508	standard
2.43741	0.160523	standard
2.45635	0.276094	standard
2.47543	0.125867	standard
5.04554	0.0556012	standard
5.04945	0.0534695	standard
5.05946	0.0893023	standard
5.0629	0.104019	standard
5.06639	0.0889516	standard
5.07638	0.0537397	standard
5.08027	0.0556689	standard
1.61614	0.637238	standard
1.61842	0.63731	standard
1.67598	0.622071	standard
1.67858	0.621959	standard
2.13904	1.0	standard
2.23119	0.0724501	standard
2.24628	0.172054	standard
2.25848	0.176476	standard
2.27346	0.0868658	standard
2.44083	0.163887	standard
2.4561	0.291793	standard
2.47134	0.136458	standard
5.04901	0.0560974	standard
5.05216	0.0540237	standard
5.06012	0.0900888	standard
5.06291	0.104917	standard
5.06571	0.0897444	standard
5.07366	0.0542907	standard
5.0768	0.0561479	standard
1.61623	0.630331	standard
1.61832	0.630385	standard
1.67624	0.63039	standard
1.67833	0.630336	standard
2.13904	1.0	standard
2.23489	0.0752242	standard
2.24748	0.177423	standard
2.25759	0.180848	standard
2.27012	0.0886934	standard
2.44321	0.167978	standard
2.45594	0.302256	standard
2.46867	0.14368	standard
5.05132	0.0566585	standard
5.05394	0.0544567	standard
5.06069	0.0912056	standard
5.0629	0.106019	standard
5.06523	0.0905597	standard
5.07195	0.0546095	standard
5.07448	0.0567349	standard
1.61639	0.634913	standard
1.61816	0.634979	standard
1.6764	0.634953	standard
1.67817	0.63495	standard
2.13904	1.0	standard
2.23752	0.0783044	standard
2.24834	0.181662	standard
2.25697	0.185508	standard
2.26769	0.0886181	standard
2.44489	0.169817	standard
2.45582	0.310816	standard
2.46674	0.149817	standard
5.05298	0.056888	standard
5.05525	0.0547788	standard
5.061	0.0916088	standard
5.06291	0.106444	standard
5.06492	0.091002	standard
5.07066	0.0548896	standard
5.07283	0.05697	standard
1.61649	0.641695	standard
1.61806	0.641682	standard
1.67637	0.630398	standard
1.6781	0.630327	standard
2.13904	1.0	standard
2.23854	0.0794493	standard
2.24862	0.18197	standard
2.25667	0.184161	standard
2.26677	0.0891142	standard
2.44559	0.169219	standard
2.45579	0.312049	standard
2.466	0.152048	standard
5.05365	0.0571257	standard
5.05572	0.054959	standard
5.06111	0.0916476	standard
5.06291	0.10682	standard
5.06473	0.091512	standard
5.07013	0.0549406	standard
5.07217	0.0571293	standard
1.6165	0.641406	standard
1.61798	0.642087	standard
1.67647	0.638826	standard
1.678	0.638803	standard
2.13904	1.0	standard
2.23948	0.0796734	standard
2.24892	0.183979	standard
2.25647	0.186601	standard
2.26588	0.0897434	standard
2.44623	0.170538	standard
2.45577	0.314284	standard
2.46531	0.152502	standard
5.05423	0.0571131	standard
5.05619	0.0549798	standard
5.06122	0.0918477	standard
5.06291	0.106832	standard
5.06465	0.0914121	standard
5.06967	0.0551189	standard
5.07159	0.0571661	standard
1.61666	0.65218	standard
1.61789	0.652193	standard
1.67654	0.63759	standard
1.67793	0.637573	standard
2.13904	1.0	standard
2.24098	0.0819066	standard
2.2494	0.185569	standard
2.25609	0.188155	standard
2.26449	0.0892096	standard
2.44722	0.169612	standard
2.45572	0.318109	standard
2.46417	0.155211	standard
5.05518	0.0571371	standard
5.05698	0.0550601	standard
5.06142	0.0922565	standard
5.0629	0.106942	standard
5.06451	0.0911843	standard
5.06893	0.0553009	standard
5.07061	0.0572632	standard
1.61662	0.639134	standard
1.61793	0.639189	standard
1.67663	0.639149	standard
1.67794	0.639177	standard
2.13904	1.0	standard
2.24165	0.082188	standard
2.2496	0.187274	standard
2.25594	0.189584	standard
2.26387	0.0900269	standard
2.44767	0.171306	standard
2.4557	0.320407	standard
2.46372	0.157439	standard
5.05559	0.0572705	standard
5.05729	0.055208	standard
5.06151	0.0924273	standard
5.0629	0.107193	standard
5.06442	0.0914283	standard
5.06863	0.0554073	standard
5.07021	0.0574125	standard
1.61662	0.642162	standard
1.61783	0.642175	standard
1.67663	0.642175	standard
1.67784	0.642165	standard
2.13904	1.0	standard
2.2422	0.082395	standard
2.24975	0.187335	standard
2.25578	0.189548	standard
2.26332	0.0898548	standard
2.44807	0.171008	standard
2.4557	0.320645	standard
2.46333	0.157825	standard
5.05595	0.0575317	standard
5.05754	0.0552317	standard
5.06162	0.0930129	standard
5.0629	0.107707	standard
5.06431	0.0917624	standard
5.06836	0.055525	standard
5.06984	0.0576678	standard
1.61668	0.635705	standard
1.61787	0.635737	standard
1.67669	0.635716	standard
1.67787	0.635729	standard
2.13904	1.0	standard
2.24316	0.0826278	standard
2.25008	0.188577	standard
2.25555	0.191402	standard
2.26241	0.0905101	standard
2.44871	0.172417	standard
2.45565	0.324362	standard
2.46258	0.160297	standard
5.05659	0.0574852	standard
5.05801	0.0551734	standard
5.06169	0.0928392	standard
5.0629	0.107605	standard
5.06415	0.0920225	standard
5.06783	0.0557621	standard
5.06922	0.0576201	standard
1.61675	0.633328	standard
1.6178	0.633365	standard
1.67676	0.633335	standard
1.6778	0.633361	standard
2.13904	1.0	standard
2.24471	0.0849827	standard
2.2505	0.190854	standard
2.25513	0.190939	standard
2.26096	0.0909634	standard
2.4497	0.171631	standard
2.45562	0.326454	standard
2.46149	0.162636	standard
5.05756	0.0577333	standard
5.05877	0.0556787	standard
5.06188	0.0931186	standard
5.0629	0.108014	standard
5.06398	0.0924731	standard
5.06707	0.0559623	standard
5.06824	0.0578332	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

6-Methylhept-5-en-2-one

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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