3-Methyl-2-oxopentanoic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01836
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
	pKa	3.52StrongestAcidic(HMDB00491)
	pKa	-9.7StrongestBasic(HMDB00491)
	Note 1	None

Sample description:

Compound	Type	Concentration
(+-)-3-Methyl-2-oxopentanoic acid	Solute	SaturatedmM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	10	11	12	16	17	18	13	14	15
10	0.882	-12.5	-12.5	7.48	7.48	0	0	0	0
11	0	0.882	-12.5	7.48	7.48	0	0	0	0
12	0	0	0.882	7.48	7.48	0	0	0	0
16	0	0	0	1.447	-13.609	6.785	0	0	0
17	0	0	0	0	1.689	6.761	0	0	0
18	0	0	0	0	0	2.928	7.052	7.052	7.052
13	0	0	0	0	0	0	1.087	-12.5	-12.5
14	0	0	0	0	0	0	0	1.087	-12.5
15	0	0	0	0	0	0	0	0	1.087

Spectra

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

PPM	Amplitude	Peak Type
0.86718	0.49372	standard
0.882143	0.996564	standard
0.897098	0.512504	standard
1.07991	1.0001	standard
1.09404	1.00006	standard
1.4041	0.0216062	standard
1.4188	0.0706919	standard
1.43306	0.114852	standard
1.44669	0.135684	standard
1.46066	0.134523	standard
1.47498	0.0873464	standard
1.48965	0.0251458	standard
1.64691	0.0257705	standard
1.66167	0.0868109	standard
1.67596	0.13326	standard
1.68989	0.136334	standard
1.7036	0.113263	standard
1.71785	0.0706125	standard
1.73255	0.0207533	standard
2.89349	0.0240502	standard
2.90736	0.105612	standard
2.92124	0.20389	standard
2.9351	0.20389	standard
2.94898	0.10558	standard
2.96285	0.0241502	standard
0.689883	0.143997	standard
0.726483	0.132818	standard
0.870799	0.455345	standard
1.00088	1.0	standard
1.16987	0.872418	standard
1.3221	0.109806	standard
1.40393	0.155416	standard
1.44089	0.177461	standard
1.5365	0.160085	standard
1.58682	0.173793	standard
1.70362	0.124225	standard
1.79318	0.078423	standard
1.87139	0.0555411	standard
2.00827	0.0264312	standard
2.12699	0.0101581	standard
2.34024	0.00533013	standard
2.53078	0.0286921	standard
2.69702	0.0827511	standard
2.86831	0.121101	standard
3.03842	0.0979203	standard
3.20505	0.0438621	standard
3.37218	0.0100581	standard
0.753226	0.222417	standard
0.872071	0.683195	standard
1.02523	1.00001	standard
1.1435	0.975758	standard
1.30191	0.089731	standard
1.40507	0.181963	standard
1.51277	0.239143	standard
1.63574	0.190059	standard
1.74559	0.102757	standard
1.84134	0.0341581	standard
1.87896	0.039859	standard
1.96909	0.0177343	standard
2.10388	0.00686712	standard
2.65357	0.0301571	standard
2.76671	0.104377	standard
2.88122	0.168043	standard
2.99559	0.149228	standard
3.10963	0.0705244	standard
3.22231	0.0156231	standard
0.785709	0.277191	standard
0.875691	0.829682	standard
0.966841	0.531186	standard
1.04201	0.934803	standard
1.12983	1.0	standard
1.25362	0.056042	standard
1.33901	0.089993	standard
1.42245	0.151035	standard
1.50868	0.170322	standard
1.52543	0.15662	standard
1.53898	0.165295	standard
1.62642	0.151944	standard
1.72221	0.105735	standard
1.81148	0.0503681	standard
1.81843	0.0502581	standard
1.89326	0.025238	standard
1.99091	0.00904412	standard
2.71896	0.0292591	standard
2.80456	0.109446	standard
2.89077	0.186262	standard
2.97687	0.172648	standard
3.06285	0.0840992	standard
3.14836	0.018394	standard
0.796537	0.297458	standard
0.877018	0.869666	standard
0.958438	0.522397	standard
1.04711	0.93966	standard
1.12521	1.00002	standard
1.20243	0.046687	standard
1.27617	0.0530916	standard
1.35195	0.0900882	standard
1.42655	0.145587	standard
1.50354	0.161976	standard
1.55599	0.140091	standard
1.57995	0.136271	standard
1.64103	0.141494	standard
1.71628	0.108426	standard
1.79412	0.0564711	standard
1.86861	0.0285281	standard
1.95431	0.0100091	standard
2.7413	0.028728	standard
2.81756	0.109161	standard
2.89427	0.189976	standard
2.97093	0.178905	standard
3.04743	0.0881109	standard
3.12372	0.0192104	standard
0.805196	0.315187	standard
0.878012	0.898899	standard
0.951585	0.519256	standard
1.05117	0.94384	standard
1.1215	1.0	standard
1.22767	0.0334814	standard
1.29408	0.052891	standard
1.36238	0.0908989	standard
1.4298	0.143105	standard
1.4992	0.187176	standard
1.56914	0.194222	standard
1.64422	0.161817	standard
1.71177	0.111606	standard
1.78103	0.0613353	standard
1.84917	0.0322064	standard
1.92555	0.0107664	standard
2.75937	0.02811	standard
2.8281	0.108487	standard
2.89721	0.193425	standard
2.96627	0.183612	standard
3.0352	0.091132	standard
3.10398	0.0197034	standard
0.844052	0.42197	standard
0.881244	0.983924	standard
0.918479	0.527049	standard
1.06922	0.991534	standard
1.10444	1.0	standard
1.33807	0.0224494	standard
1.37353	0.0621371	standard
1.40862	0.100096	standard
1.44278	0.136537	standard
1.47828	0.144001	standard
1.51422	0.0888113	standard
1.55073	0.0272717	standard
1.58761	0.0346318	standard
1.624	0.100148	standard
1.66032	0.143551	standard
1.69524	0.128419	standard
1.72933	0.0912287	standard
1.7646	0.0527881	standard
1.80164	0.0156944	standard
2.84238	0.024554	standard
2.87699	0.104471	standard
2.91163	0.201396	standard
2.94626	0.201978	standard
2.9809	0.104907	standard
3.01547	0.0237633	standard
0.856951	0.461373	standard
0.881841	0.992339	standard
0.906715	0.523908	standard
1.0752	0.999155	standard
1.09868	1.0	standard
1.37486	0.022295	standard
1.399	0.0676085	standard
1.42276	0.108083	standard
1.44541	0.136882	standard
1.4688	0.14024	standard
1.49271	0.0878673	standard
1.5172	0.0251567	standard
1.62004	0.0293445	standard
1.64456	0.0929419	standard
1.66849	0.139669	standard
1.69179	0.133158	standard
1.71452	0.103342	standard
1.73815	0.0623395	standard
1.76269	0.018341	standard
2.8707	0.0241597	standard
2.89377	0.105321	standard
2.91687	0.203478	standard
2.93998	0.203965	standard
2.96308	0.105303	standard
2.98617	0.0241502	standard
0.863388	0.481607	standard
0.882032	0.996641	standard
0.900688	0.518108	standard
1.07815	1.00001	standard
1.0958	0.999675	standard
1.39319	0.022307	standard
1.41149	0.0695688	standard
1.42923	0.112527	standard
1.44632	0.136886	standard
1.46377	0.137185	standard
1.48171	0.0872536	standard
1.50005	0.0253867	standard
1.6368	0.0269716	standard
1.65514	0.0889035	standard
1.67305	0.135609	standard
1.6905	0.135636	standard
1.70764	0.108966	standard
1.72531	0.0677356	standard
1.74375	0.0198811	standard
2.88494	0.0241443	standard
2.90225	0.105543	standard
2.91958	0.204291	standard
2.93691	0.204159	standard
2.95424	0.10537	standard
2.97157	0.0241522	standard
0.86718	0.494662	standard
0.882143	0.997783	standard
0.89708	0.512777	standard
1.07991	1.00003	standard
1.09404	1.0001	standard
1.4041	0.0218221	standard
1.4188	0.0712742	standard
1.43305	0.115725	standard
1.44669	0.136146	standard
1.46066	0.134536	standard
1.47498	0.0878661	standard
1.48965	0.0253278	standard
1.64691	0.0257865	standard
1.66167	0.0870405	standard
1.67601	0.133669	standard
1.68989	0.136032	standard
1.7036	0.113329	standard
1.71783	0.0700385	standard
1.73255	0.0206892	standard
2.89349	0.0241402	standard
2.90736	0.105691	standard
2.92124	0.205055	standard
2.9351	0.204558	standard
2.94897	0.105823	standard
2.96285	0.0241642	standard
0.869744	0.498853	standard
0.88218	0.997798	standard
0.894644	0.512453	standard
1.0811	1.0	standard
1.09285	1.00015	standard
1.41144	0.0214163	standard
1.42365	0.0722441	standard
1.43553	0.116971	standard
1.44688	0.136339	standard
1.45851	0.13275	standard
1.47045	0.0865204	standard
1.48271	0.0250546	standard
1.65385	0.0253468	standard
1.66604	0.0856666	standard
1.678	0.132592	standard
1.68962	0.136155	standard
1.70105	0.113985	standard
1.71282	0.0724883	standard
1.72512	0.0211714	standard
2.89924	0.0239302	standard
2.91077	0.105911	standard
2.92236	0.204392	standard
2.93391	0.205574	standard
2.94544	0.10554	standard
2.957	0.024027	standard
0.871551	0.50216	standard
0.88223	0.996506	standard
0.892884	0.509895	standard
1.08195	0.9986	standard
1.09203	1.00001	standard
1.41659	0.0215073	standard
1.42705	0.0734311	standard
1.43724	0.117462	standard
1.44703	0.134019	standard
1.45696	0.132075	standard
1.46721	0.0858113	standard
1.47765	0.0250348	standard
1.6587	0.0249786	standard
1.66921	0.0854103	standard
1.67948	0.13185	standard
1.68934	0.135226	standard
1.69918	0.117497	standard
1.70929	0.0735485	standard
1.71986	0.0212663	standard
2.9033	0.024064	standard
2.91325	0.105685	standard
2.92313	0.204319	standard
2.93304	0.204506	standard
2.94294	0.105564	standard
2.95284	0.0241351	standard
0.872268	0.503788	standard
0.88223	0.996827	standard
0.89219	0.508552	standard
1.08232	1.00001	standard
1.09171	0.998695	standard
1.41867	0.0216054	standard
1.42842	0.0736012	standard
1.43793	0.117537	standard
1.4471	0.135699	standard
1.45636	0.130782	standard
1.46588	0.0854412	standard
1.47567	0.0249267	standard
1.66069	0.0248406	standard
1.67051	0.0845184	standard
1.68006	0.129687	standard
1.68932	0.136614	standard
1.69848	0.11758	standard
1.70789	0.072944	standard
1.71778	0.0215332	standard
2.90499	0.0241433	standard
2.9142	0.106145	standard
2.92345	0.205196	standard
2.93268	0.203827	standard
2.94193	0.105872	standard
2.95116	0.0240202	standard
0.872914	0.50445	standard
0.882255	0.997114	standard
0.891572	0.509302	standard
1.08261	1.00001	standard
1.09141	0.998577	standard
1.42046	0.0217073	standard
1.42962	0.0733309	standard
1.43858	0.117271	standard
1.44713	0.136409	standard
1.4558	0.131207	standard
1.46478	0.0857882	standard
1.47396	0.0246875	standard
1.66247	0.0247787	standard
1.67161	0.0844237	standard
1.68058	0.130305	standard
1.68923	0.136078	standard
1.69782	0.11766	standard
1.70669	0.073905	standard
1.7159	0.0216624	standard
2.90637	0.024103	standard
2.91509	0.105897	standard
2.92374	0.204401	standard
2.9324	0.205065	standard
2.94108	0.106302	standard
2.94977	0.024094	standard
0.873929	0.506749	standard
0.882255	0.998163	standard
0.890581	0.508356	standard
1.08311	0.999726	standard
1.09094	1.00001	standard
1.42343	0.0218663	standard
1.43159	0.0747821	standard
1.43952	0.119199	standard
1.44719	0.136562	standard
1.45491	0.13035	standard
1.46284	0.0844975	standard
1.47101	0.0246186	standard
1.66535	0.0245956	standard
1.67351	0.0838362	standard
1.68144	0.129737	standard
1.68917	0.13726	standard
1.69677	0.118245	standard
1.70465	0.0741755	standard
1.71283	0.0217764	standard
2.90881	0.0241111	standard
2.91649	0.106063	standard
2.9242	0.204442	standard
2.93191	0.205227	standard
2.93962	0.105753	standard
2.94729	0.0241493	standard
0.874424	0.507035	standard
0.882255	0.99777	standard
0.890085	0.50827	standard
1.08331	1.00001	standard
1.09072	0.997902	standard
1.42472	0.0219243	standard
1.43249	0.0747688	standard
1.44	0.120645	standard
1.4472	0.135119	standard
1.45452	0.12847	standard
1.46204	0.084782	standard
1.46976	0.0244545	standard
1.66653	0.0244925	standard
1.67428	0.0833603	standard
1.68182	0.127543	standard
1.68911	0.138618	standard
1.69634	0.118029	standard
1.70386	0.075607	standard
1.71154	0.0218716	standard
2.90984	0.0238556	standard
2.91709	0.105699	standard
2.9244	0.204291	standard
2.9317	0.204735	standard
2.93899	0.10555	standard
2.9463	0.0241111	standard
0.874821	0.507089	standard
0.882255	0.996978	standard
0.889713	0.508987	standard
1.08351	1.00001	standard
1.09054	0.999451	standard
1.42591	0.0220215	standard
1.43319	0.0754903	standard
1.44036	0.120826	standard
1.44723	0.136649	standard
1.45415	0.129884	standard
1.46128	0.0825344	standard
1.46863	0.0243076	standard
1.66762	0.0244296	standard
1.67498	0.0823103	standard
1.68215	0.125943	standard
1.6891	0.137357	standard
1.69597	0.120445	standard
1.70306	0.0754108	standard
1.71045	0.0218324	standard
2.91073	0.0241373	standard
2.91765	0.105426	standard
2.92457	0.20362	standard
2.9315	0.204525	standard
2.93844	0.104831	standard
2.94541	0.0240359	standard
0.87549	0.50839	standard
0.882255	0.997657	standard
0.88907	0.508691	standard
1.0838	1.00001	standard
1.09022	0.997782	standard
1.42779	0.0220943	standard
1.43449	0.0769144	standard
1.44102	0.122777	standard
1.44722	0.135861	standard
1.45357	0.127378	standard
1.46005	0.0823039	standard
1.46675	0.0243135	standard
1.66951	0.0242884	standard
1.67628	0.0809189	standard
1.68275	0.129911	standard
1.689	0.135933	standard
1.69528	0.119542	standard
1.70176	0.0759138	standard
1.70847	0.0221154	standard
2.91232	0.0241513	standard
2.9186	0.106022	standard
2.92489	0.204847	standard
2.93119	0.203669	standard
2.93751	0.105084	standard
2.94383	0.0241112	standard
0.87653	0.508351	standard
0.882255	0.997604	standard
0.888028	0.507881	standard
1.0843	0.999927	standard
1.08975	1.00001	standard
1.43086	0.0223766	standard
1.43653	0.0770667	standard
1.442	0.120989	standard
1.44728	0.136543	standard
1.45262	0.129429	standard
1.45815	0.0827307	standard
1.46377	0.0240275	standard
1.67248	0.0240344	standard
1.67818	0.0815271	standard
1.68362	0.125034	standard
1.68893	0.136393	standard
1.69423	0.122428	standard
1.69973	0.0764099	standard
1.70539	0.0222845	standard
2.9147	0.0240712	standard
2.92005	0.1051	standard
2.92536	0.204158	standard
2.93071	0.205654	standard
2.93604	0.104554	standard
2.94135	0.0241575	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-Methyl-2-oxopentanoic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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