4-Methylvaleric-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01129
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
	Note 1	None

Sample description:

Compound	Type	Concentration
4-methylvaleric acid	Solute	Saturated1
CDCl3	Solvent	100%
TMS	Reference	0.5%

Show/Hide Spin System Matrix

Spin System Matrix

	9	10	11	19	12	13	14	15	16	17	18
9	0.911	-12.5	-12.5	6.424	0	0	0	0	0	0	0
10	0	0.911	-12.5	6.424	0	0	0	0	0	0	0
11	0	0	0.911	6.424	0	0	0	0	0	0	0
19	0	0	0	1.603	6.424	6.424	6.424	6.591	6.591	0	0
12	0	0	0	0	0.911	-12.5	-12.5	0	0	0	0
13	0	0	0	0	0	0.911	-12.5	0	0	0	0
14	0	0	0	0	0	0	0.911	0	0	0	0
15	0	0	0	0	0	0	0	1.542	-12.4	7.937	7.937
16	0	0	0	0	0	0	0	0	1.542	7.937	7.937
17	0	0	0	0	0	0	0	0	0	2.359	-12.4
18	0	0	0	0	0	0	0	0	0	0	2.359

Spectra

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

PPM	Amplitude	Peak Type
0.904595	1.00022	standard
0.917442	1.00022	standard
1.51892	0.0436344	standard
1.53344	0.111715	standard
1.54786	0.13253	standard
1.56318	0.0649852	standard
1.57775	0.024382	standard
1.59108	0.0499582	standard
1.60408	0.0400067	standard
1.61779	0.0242277	standard
1.63033	0.015976	standard
1.64355	0.00563968	standard
1.65695	0.00143312	standard
2.3436	0.115861	standard
2.35917	0.220187	standard
2.37493	0.112388	standard
0.830753	0.99867	standard
0.991291	1.0	standard
1.17064	0.0322711	standard
1.39093	0.0670121	standard
1.55132	0.170087	standard
1.67594	0.139021	standard
1.87208	0.0336981	standard
2.02969	0.0351961	standard
2.19652	0.0889781	standard
2.25792	0.0952861	standard
2.35468	0.162646	standard
2.53931	0.0680571	standard
0.857508	0.999821	standard
0.96453	1.00001	standard
1.22628	0.00885412	standard
1.37139	0.0337231	standard
1.43988	0.073186	standard
1.55394	0.174059	standard
1.64313	0.135138	standard
1.93517	0.00636413	standard
2.13156	0.0201921	standard
2.24344	0.0856071	standard
2.28272	0.0905611	standard
2.35726	0.156924	standard
2.47925	0.07722	standard
0.870886	0.999918	standard
0.951152	1.00001	standard
1.21865	0.00345913	standard
1.25991	0.00328413	standard
1.40893	0.031898	standard
1.4675	0.0774884	standard
1.55518	0.168905	standard
1.62454	0.138193	standard
1.76586	0.0156721	standard
1.85641	0.00517913	standard
1.94935	0.00235913	standard
2.1877	0.0166271	standard
2.26972	0.0861722	standard
2.2965	0.0826531	standard
2.3583	0.160077	standard
2.45014	0.0836524	standard
0.875345	0.999948	standard
0.946693	1.00001	standard
1.25941	0.00261313	standard
1.42307	0.0318612	standard
1.47656	0.079091	standard
1.55505	0.166012	standard
1.61822	0.14115	standard
1.67173	0.0294471	standard
1.75346	0.0149071	standard
1.83172	0.00504413	standard
2.20724	0.0156801	standard
2.2789	0.086922	standard
2.297	0.0797191	standard
2.35855	0.162005	standard
2.44062	0.0862825	standard
2.53495	0.00651713	standard
0.878912	0.999966	standard
0.943125	1.00001	standard
1.43467	0.0318151	standard
1.48351	0.080826	standard
1.55499	0.162986	standard
1.61314	0.144741	standard
1.66925	0.0288391	standard
1.73997	0.0147791	standard
1.80771	0.00497813	standard
2.22291	0.0150381	standard
2.28644	0.087768	standard
2.32524	0.0870441	standard
2.35878	0.164355	standard
2.43308	0.0890926	standard
2.51908	0.00630813	standard
0.894966	1.00001	standard
0.927072	1.00001	standard
1.40199	0.001082	standard
1.48675	0.0306909	standard
1.51524	0.0926486	standard
1.52665	0.0680831	standard
1.55249	0.132354	standard
1.58626	0.1182	standard
1.63324	0.0195371	standard
1.67123	0.0125491	standard
1.70555	0.00469113	standard
1.73947	0.00149013	standard
2.28559	0.00910212	standard
2.32249	0.10081	standard
2.3593	0.192607	standard
2.39783	0.108755	standard
0.900317	1.00001	standard
0.921721	1.00001	standard
1.45183	0.00102112	standard
1.50403	0.0337093	standard
1.52566	0.0979577	standard
1.55028	0.129757	standard
1.57556	0.080337	standard
1.58437	0.0650315	standard
1.60544	0.0359401	standard
1.62471	0.0187815	standard
1.64908	0.013356	standard
1.67133	0.00492125	standard
1.69395	0.00141413	standard
2.33426	0.118438	standard
2.35918	0.217175	standard
2.38531	0.112915	standard
0.902992	1.00001	standard
0.919046	1.00001	standard
1.51313	0.0389262	standard
1.53063	0.104665	standard
1.54898	0.132609	standard
1.56819	0.0725176	standard
1.58871	0.0534479	standard
1.60465	0.0379784	standard
1.62209	0.021287	standard
1.63741	0.0147299	standard
1.65397	0.00530163	standard
1.67074	0.00141612	standard
2.33996	0.120741	standard
2.35917	0.222951	standard
2.37882	0.11271	standard
0.904597	1.00026	standard
0.91744	1.00026	standard
1.51892	0.0436374	standard
1.53344	0.111723	standard
1.54785	0.132231	standard
1.56319	0.0649045	standard
1.57778	0.0243509	standard
1.5911	0.0499415	standard
1.60408	0.0400075	standard
1.6178	0.0242334	standard
1.63033	0.015975	standard
1.64355	0.00563945	standard
1.65695	0.00143312	standard
2.3436	0.115858	standard
2.35917	0.220192	standard
2.37491	0.11264	standard
0.905668	1.00001	standard
0.91637	1.00001	standard
1.52278	0.0458159	standard
1.53521	0.115005	standard
1.54702	0.13265	standard
1.55978	0.0597411	standard
1.57056	0.0124644	standard
1.58198	0.0223154	standard
1.59286	0.0476732	standard
1.60375	0.0419285	standard
1.61501	0.0266229	standard
1.62564	0.0169543	standard
1.63666	0.00590501	standard
1.64779	0.00145004	standard
2.34609	0.114396	standard
2.35913	0.217601	standard
2.37231	0.111137	standard
0.906432	1.00045	standard
0.915605	1.00045	standard
1.52558	0.048016	standard
1.53632	0.119459	standard
1.54635	0.132016	standard
1.55737	0.0578896	standard
1.57534	0.00936633	standard
1.58484	0.0216175	standard
1.59415	0.046384	standard
1.6035	0.0432122	standard
1.61307	0.0284683	standard
1.62227	0.0177082	standard
1.63173	0.0061154	standard
1.64125	0.00146504	standard
2.34792	0.111733	standard
2.35913	0.216205	standard
2.37043	0.111859	standard
0.906738	1.00022	standard
0.9153	1.00022	standard
1.52666	0.0490145	standard
1.53678	0.119647	standard
1.54612	0.132514	standard
1.55633	0.057803	standard
1.57707	0.00869417	standard
1.58597	0.0215793	standard
1.59467	0.0459961	standard
1.60342	0.0441485	standard
1.6123	0.0292677	standard
1.62094	0.0180302	standard
1.62976	0.00620396	standard
1.63863	0.00147204	standard
2.34864	0.11133	standard
2.35911	0.215252	standard
2.36964	0.111289	standard
0.907006	1.00211	standard
0.915032	1.00211	standard
1.52765	0.0491559	standard
1.53712	0.120734	standard
1.54589	0.132866	standard
1.5555	0.0578908	standard
1.57023	0.00366708	standard
1.57869	0.00837739	standard
1.58701	0.0215754	standard
1.59517	0.0456726	standard
1.60336	0.0446121	standard
1.61166	0.0299733	standard
1.61979	0.0183288	standard
1.62807	0.00629167	standard
1.63639	0.00148012	standard
2.34926	0.110995	standard
2.3591	0.215036	standard
2.36902	0.110922	standard
0.907451	1.00001	standard
0.914586	1.00001	standard
1.52923	0.0501796	standard
1.53769	0.12271	standard
1.54547	0.133119	standard
1.55406	0.0573957	standard
1.57378	0.002649	standard
1.58129	0.00803044	standard
1.5887	0.0215581	standard
1.59596	0.044954	standard
1.60326	0.0453213	standard
1.61059	0.0310369	standard
1.61786	0.0187337	standard
1.62523	0.00640647	standard
1.63263	0.00148723	standard
2.35032	0.110024	standard
2.3591	0.213011	standard
2.3679	0.11012	standard
0.907639	1.00007	standard
0.914398	1.00007	standard
1.52992	0.0502431	standard
1.53798	0.123151	standard
1.54528	0.132423	standard
1.55342	0.057671	standard
1.57528	0.00245201	standard
1.58239	0.0079327	standard
1.58941	0.0215674	standard
1.5963	0.044657	standard
1.60321	0.0455441	standard
1.61016	0.0315102	standard
1.61704	0.0188971	standard
1.62402	0.00645639	standard
1.63101	0.001493	standard
2.3508	0.109901	standard
2.3591	0.212396	standard
2.36743	0.109873	standard
0.907808	1.00207	standard
0.914229	1.00207	standard
1.53051	0.0501188	standard
1.53818	0.123682	standard
1.54519	0.133405	standard
1.55283	0.0573656	standard
1.57669	0.00226735	standard
1.5834	0.00785601	standard
1.59007	0.0215712	standard
1.59662	0.0444053	standard
1.60318	0.0456998	standard
1.60976	0.0319218	standard
1.61633	0.0190731	standard
1.62297	0.00650105	standard
1.62962	0.001492	standard
2.35122	0.110321	standard
2.35909	0.213731	standard
2.36701	0.110407	standard
0.9081	1.00332	standard
0.913937	1.00332	standard
1.53155	0.0508754	standard
1.53853	0.124693	standard
1.54487	0.131748	standard
1.55189	0.0574652	standard
1.57902	0.0020782	standard
1.58511	0.00778102	standard
1.59118	0.0216785	standard
1.59714	0.0441004	standard
1.6031	0.0461308	standard
1.60908	0.0327593	standard
1.61507	0.0194065	standard
1.62111	0.00660072	standard
1.62715	0.00150301	standard
2.35193	0.110141	standard
2.35909	0.213293	standard
2.36629	0.110069	standard
0.908549	1.00025	standard
0.913489	1.00025	standard
1.53318	0.0515179	standard
1.53907	0.125951	standard
1.54446	0.133286	standard
1.5504	0.0564895	standard
1.58268	0.00188747	standard
1.58781	0.00766215	standard
1.59294	0.0216976	standard
1.598	0.0434636	standard
1.60303	0.0466041	standard
1.60807	0.0338827	standard
1.61315	0.0198096	standard
1.61827	0.00672198	standard
1.62338	0.00151104	standard
2.353	0.109114	standard
2.35909	0.210986	standard
2.36518	0.109114	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Methylvaleric-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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