2-Methylglutaric-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01600
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1
	Note 1	None

Sample description:

Compound	Type	Concentration
2-methylglutaric acid	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	11	12	13	18	14	15	16	17
11	1.067	-12.5	-12.5	7.136	0	0	0	0
12	0	1.067	-12.5	7.136	0	0	0	0
13	0	0	1.067	7.136	0	0	0	0
18	0	0	0	2.245	5.656	7.302	0	0
14	0	0	0	0	1.594	-13.774	7.685	7.796
15	0	0	0	0	0	1.747	8.368	8.41
16	0	0	0	0	0	0	2.147	-12.549
17	0	0	0	0	0	0	0	2.148

Spectra

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

PPM	Amplitude	Peak Type
1.0603	0.997555	standard
1.07457	1.00001	standard
1.55734	0.0358837	standard
1.56915	0.0505442	standard
1.57283	0.07787	standard
1.58455	0.12384	standard
1.60018	0.143505	standard
1.61179	0.110448	standard
1.61556	0.0735998	standard
1.62722	0.0543559	standard
1.70998	0.0479516	standard
1.72639	0.119907	standard
1.74144	0.130978	standard
1.75401	0.0981868	standard
1.75751	0.0786566	standard
1.76908	0.0892951	standard
1.78543	0.040838	standard
2.13157	0.353668	standard
2.14766	0.61034	standard
2.16383	0.312039	standard
2.21089	0.0264828	standard
2.22512	0.094543	standard
2.23929	0.156605	standard
2.25111	0.15683	standard
2.26528	0.0952688	standard
2.27955	0.0244014	standard
0.982016	0.739172	standard
1.1423	1.0	standard
1.29745	0.080275	standard
1.40938	0.0934913	standard
1.45739	0.0933011	standard
1.57021	0.223493	standard
1.73676	0.438815	standard
1.81897	0.254453	standard
1.87232	0.316956	standard
1.92247	0.306539	standard
2.03721	0.640515	standard
2.11172	0.403384	standard
2.15784	0.455411	standard
2.33786	0.207297	standard
2.53148	0.0606681	standard
2.69781	0.0166981	standard
1.00803	0.811895	standard
1.12103	1.0	standard
1.32031	0.0214881	standard
1.36118	0.0206961	standard
1.431	0.0551604	standard
1.50301	0.0848642	standard
1.54507	0.104563	standard
1.61245	0.200003	standard
1.63192	0.194095	standard
1.70925	0.245251	standard
1.73842	0.270505	standard
1.79439	0.180291	standard
1.83987	0.170314	standard
1.92793	0.0606381	standard
2.03991	0.510357	standard
2.15882	0.439894	standard
2.27525	0.174661	standard
2.31366	0.206197	standard
2.4314	0.0693812	standard
2.54358	0.0176101	standard
1.02228	0.863788	standard
1.10932	1.00001	standard
1.31704	0.0128391	standard
1.42654	0.0211041	standard
1.48776	0.0653741	standard
1.56018	0.11861	standard
1.57595	0.116204	standard
1.59986	0.131497	standard
1.64439	0.210187	standard
1.67812	0.178663	standard
1.73745	0.230783	standard
1.76011	0.177388	standard
1.82006	0.13491	standard
1.90812	0.043721	standard
1.94598	0.0279621	standard
1.9815	0.0649833	standard
2.05896	0.405716	standard
2.15621	0.528902	standard
2.21396	0.217884	standard
2.24357	0.199075	standard
2.26399	0.170668	standard
2.2973	0.173702	standard
2.38262	0.0737681	standard
2.46725	0.018448	standard
1.02725	0.880868	standard
1.10504	1.0	standard
1.35294	0.0116281	standard
1.44727	0.0234481	standard
1.50488	0.0703393	standard
1.53495	0.0440441	standard
1.57124	0.137696	standard
1.60143	0.131855	standard
1.64876	0.230119	standard
1.66356	0.211161	standard
1.73955	0.252977	standard
1.81248	0.128455	standard
1.88903	0.0442282	standard
1.95782	0.052235	standard
2.06771	0.397081	standard
2.15475	0.597381	standard
2.23115	0.243535	standard
2.29058	0.169615	standard
2.36621	0.0754892	standard
2.44194	0.018869	standard
1.03125	0.894227	standard
1.1015	1.00001	standard
1.38072	0.0126451	standard
1.46344	0.0262711	standard
1.51775	0.0763841	standard
1.54105	0.044383	standard
1.5878	0.147949	standard
1.60167	0.138302	standard
1.66379	0.24195	standard
1.73649	0.283732	standard
1.80601	0.122087	standard
1.87387	0.0466478	standard
1.93869	0.045644	standard
2.07545	0.379973	standard
2.15399	0.662736	standard
2.2244	0.307273	standard
2.28521	0.164769	standard
2.3531	0.076839	standard
2.42184	0.019161	standard
1.04941	0.949458	standard
1.08496	1.00004	standard
1.49667	0.0222343	standard
1.52698	0.034475	standard
1.53581	0.0520554	standard
1.5652	0.104616	standard
1.60422	0.145699	standard
1.63372	0.125287	standard
1.64304	0.0976935	standard
1.65853	0.0701605	standard
1.67247	0.085581	standard
1.69772	0.131049	standard
1.73731	0.149588	standard
1.77545	0.0934346	standard
1.80641	0.0653862	standard
1.8443	0.038176	standard
2.10904	0.356	standard
2.1491	0.63029	standard
2.1899	0.302694	standard
2.23139	0.166553	standard
2.26193	0.153089	standard
2.29692	0.0849971	standard
2.33223	0.0212856	standard
1.05547	0.980155	standard
1.07922	1.00004	standard
1.53127	0.0287882	standard
1.55107	0.042327	standard
1.55718	0.0661125	standard
1.57678	0.115099	standard
1.60278	0.147567	standard
1.62224	0.118064	standard
1.6284	0.0829235	standard
1.64804	0.0640127	standard
1.68648	0.0501147	standard
1.71343	0.125119	standard
1.73895	0.140185	standard
1.75994	0.0838756	standard
1.76536	0.0849487	standard
1.78492	0.0777385	standard
1.81154	0.0395076	standard
2.12138	0.356508	standard
2.14814	0.616877	standard
2.17495	0.286663	standard
2.18777	0.0494728	standard
2.21221	0.1015	standard
2.23575	0.159823	standard
2.25563	0.156028	standard
2.27917	0.0925291	standard
2.30282	0.0236399	standard
1.05849	0.996083	standard
1.07628	1.00005	standard
1.54773	0.0333574	standard
1.56255	0.0474271	standard
1.56712	0.0734674	standard
1.58178	0.121046	standard
1.60129	0.14606	standard
1.61588	0.114052	standard
1.62053	0.0780209	standard
1.63515	0.0584408	standard
1.70106	0.0485506	standard
1.72145	0.123737	standard
1.7404	0.135097	standard
1.7561	0.0930877	standard
1.76046	0.0814573	standard
1.77487	0.0842065	standard
1.79516	0.0406272	standard
2.1277	0.355826	standard
2.1478	0.613907	standard
2.16796	0.303262	standard
2.20245	0.0288348	standard
2.22026	0.0966143	standard
2.23794	0.157418	standard
2.25277	0.157453	standard
2.27045	0.0947062	standard
2.28821	0.0239091	standard
1.0603	0.996433	standard
1.07457	1.00001	standard
1.55734	0.0362065	standard
1.56915	0.0504795	standard
1.57283	0.0778862	standard
1.58455	0.124043	standard
1.60018	0.143505	standard
1.61179	0.110364	standard
1.61556	0.0737299	standard
1.62722	0.0543479	standard
1.70998	0.0480465	standard
1.72638	0.120592	standard
1.74145	0.131004	standard
1.75401	0.098445	standard
1.75751	0.0787156	standard
1.76909	0.0889458	standard
1.78543	0.040768	standard
2.13157	0.353552	standard
2.14766	0.609619	standard
2.16375	0.311404	standard
2.21089	0.0264668	standard
2.22513	0.0947994	standard
2.2393	0.156526	standard
2.2511	0.157046	standard
2.26527	0.0952673	standard
2.2795	0.0243962	standard
1.06149	0.999406	standard
1.07336	1.0003	standard
1.56368	0.0380208	standard
1.57342	0.0524552	standard
1.57656	0.0811202	standard
1.58631	0.127022	standard
1.59932	0.142132	standard
1.609	0.108047	standard
1.61215	0.0710311	standard
1.62187	0.0517079	standard
1.71603	0.0485705	standard
1.72971	0.118585	standard
1.74227	0.128925	standard
1.75274	0.101736	standard
1.75565	0.0774395	standard
1.76523	0.0912329	standard
1.77889	0.040729	standard
2.13419	0.348075	standard
2.14758	0.605923	standard
2.161	0.319179	standard
2.21654	0.0255072	standard
2.22839	0.0947391	standard
2.2402	0.155786	standard
2.25003	0.156734	standard
2.26183	0.0946787	standard
2.2737	0.0244103	standard
1.06236	1.0002	standard
1.07251	0.999744	standard
1.56815	0.0391171	standard
1.57646	0.05458	standard
1.5791	0.0836374	standard
1.58751	0.128021	standard
1.59863	0.13978	standard
1.60696	0.106732	standard
1.6096	0.0698448	standard
1.618	0.0507547	standard
1.72029	0.0481424	standard
1.73208	0.117053	standard
1.74288	0.127339	standard
1.75179	0.104461	standard
1.75427	0.0756917	standard
1.76255	0.0929133	standard
1.77433	0.0404651	standard
2.13603	0.345009	standard
2.14754	0.598873	standard
2.15902	0.325555	standard
2.22051	0.0251173	standard
2.23073	0.094676	standard
2.24086	0.155554	standard
2.24925	0.15547	standard
2.25937	0.094559	standard
2.26954	0.0244843	standard
1.06268	1.00001	standard
1.07219	0.998394	standard
1.56983	0.0395997	standard
1.57773	0.0549393	standard
1.58019	0.0841384	standard
1.58796	0.128449	standard
1.5984	0.139778	standard
1.60616	0.105712	standard
1.60862	0.0686863	standard
1.61642	0.0496599	standard
1.72208	0.0481244	standard
1.73304	0.117745	standard
1.7431	0.126865	standard
1.75146	0.104936	standard
1.75379	0.0743565	standard
1.76149	0.0946908	standard
1.77244	0.0401711	standard
2.13677	0.344703	standard
2.14749	0.603055	standard
2.15823	0.326263	standard
2.22219	0.025034	standard
2.23164	0.0944806	standard
2.24109	0.156276	standard
2.24893	0.155695	standard
2.2584	0.0947666	standard
2.26796	0.0244828	standard
1.06298	1.00001	standard
1.0719	0.999656	standard
1.57142	0.0399521	standard
1.57869	0.0549365	standard
1.58104	0.0850968	standard
1.58836	0.129653	standard
1.59813	0.140719	standard
1.6054	0.104932	standard
1.60776	0.0680186	standard
1.61503	0.0494888	standard
1.72356	0.0481853	standard
1.73391	0.116784	standard
1.74329	0.126567	standard
1.75117	0.105231	standard
1.75328	0.0744899	standard
1.76059	0.0953743	standard
1.77086	0.0402011	standard
2.13746	0.343047	standard
2.14749	0.596624	standard
2.15759	0.329146	standard
2.22358	0.0247218	standard
2.23251	0.094231	standard
2.2413	0.156576	standard
2.24872	0.155887	standard
2.25758	0.0940906	standard
2.26647	0.0245122	standard
1.06347	0.999681	standard
1.0714	1.00001	standard
1.57399	0.0405261	standard
1.58045	0.0557105	standard
1.58253	0.0860042	standard
1.58902	0.129334	standard
1.5977	0.140229	standard
1.60417	0.104229	standard
1.60617	0.0684393	standard
1.61275	0.0491156	standard
1.72614	0.0478624	standard
1.7353	0.116144	standard
1.74372	0.125384	standard
1.75063	0.106385	standard
1.75267	0.0720708	standard
1.75902	0.0965525	standard
1.76818	0.0403341	standard
2.13853	0.340115	standard
2.14748	0.607816	standard
2.1564	0.33157	standard
2.22596	0.0246531	standard
2.23381	0.0939563	standard
2.2417	0.156218	standard
2.24829	0.156174	standard
2.25613	0.0944914	standard
2.2641	0.0244448	standard
1.06367	0.999949	standard
1.0712	1.00001	standard
1.57498	0.040692	standard
1.58113	0.0557994	standard
1.58313	0.0864523	standard
1.5893	0.128446	standard
1.5975	0.140323	standard
1.60362	0.103685	standard
1.60561	0.0669419	standard
1.61176	0.0489477	standard
1.72723	0.0476994	standard
1.73591	0.114126	standard
1.74379	0.12377	standard
1.75043	0.108205	standard
1.75222	0.073701	standard
1.75838	0.0960112	standard
1.76699	0.0405732	standard
2.139	0.341274	standard
2.14749	0.606685	standard
2.15598	0.332143	standard
2.22695	0.0246282	standard
2.23441	0.0944147	standard
2.24191	0.155105	standard
2.2481	0.156371	standard
2.25555	0.0941402	standard
2.26301	0.0245012	standard
1.06387	1.00001	standard
1.071	0.999729	standard
1.57598	0.0409041	standard
1.58181	0.0560845	standard
1.58372	0.0871545	standard
1.58957	0.13073	standard
1.59734	0.137818	standard
1.60317	0.102632	standard
1.60501	0.067307	standard
1.61087	0.0487558	standard
1.72822	0.0475115	standard
1.73641	0.114836	standard
1.744	0.123894	standard
1.75025	0.107602	standard
1.75193	0.0734866	standard
1.75781	0.0972184	standard
1.766	0.0407272	standard
2.1394	0.339881	standard
2.14747	0.60934	standard
2.15551	0.332061	standard
2.22784	0.024575	standard
2.23496	0.0946217	standard
2.24204	0.155535	standard
2.24793	0.155365	standard
2.25502	0.0944416	standard
2.26211	0.0244853	standard
1.06419	0.997814	standard
1.07071	1.00001	standard
1.57766	0.0412962	standard
1.58303	0.0581459	standard
1.58461	0.088193	standard
1.58995	0.130179	standard
1.59704	0.140416	standard
1.60232	0.102262	standard
1.60406	0.0659942	standard
1.60938	0.0483316	standard
1.72991	0.0475614	standard
1.73736	0.115684	standard
1.74424	0.124638	standard
1.74995	0.108681	standard
1.75139	0.0738238	standard
1.75674	0.0971883	standard
1.76431	0.0405631	standard
2.14009	0.338113	standard
2.14745	0.6086	standard
2.15476	0.335146	standard
2.22932	0.0244787	standard
2.23585	0.0942081	standard
2.24231	0.155335	standard
2.24762	0.155387	standard
2.2541	0.0943201	standard
2.26053	0.0244957	standard
1.06468	0.996425	standard
1.07021	1.00001	standard
1.58014	0.0417851	standard
1.58464	0.0573706	standard
1.58611	0.0889969	standard
1.59061	0.132175	standard
1.59658	0.137795	standard
1.60108	0.101583	standard
1.60248	0.0661986	standard
1.607	0.0478257	standard
1.73249	0.0468233	standard
1.7388	0.11383	standard
1.74461	0.122222	standard
1.74942	0.109115	standard
1.75084	0.0705505	standard
1.75524	0.0995658	standard
1.76154	0.0411353	standard
2.14123	0.338487	standard
2.14743	0.601085	standard
2.15362	0.331288	standard
2.23178	0.0244347	standard
2.23724	0.0939582	standard
2.24267	0.156687	standard
2.2472	0.154244	standard
2.25269	0.0938994	standard
2.25815	0.0244302	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Methylglutaric-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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