3-Methyl-2-oxopentanoic acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00772
	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)/t4-/m1/s1
	Note 1	Can't think of other ways to lower the RMSD, but the peaks are all aligned. Later optimized coupling between 16 and 17, went well. Oscar Li

Sample description:

Compound	Type	Concentration
3-methyl-2-oxopentanoic 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

	10	11	12	13	14	15	16	17	18
10	0.882	-12.4	0	0	0	0	7.319	7.611	0
11	0	0.882	0	0	0	0	7.319	7.611	0
12	0	0	0.882	0	0	0	7.319	7.611	0
13	0	0	0	1.087	0	0	0	0	7.085
14	0	0	0	0	1.087	-12.4	0	0	7.085
15	0	0	0	0	0	1.087	0	0	7.085
16	0	0	0	0	0	0	1.689	-14.105	5.956
17	0	0	0	0	0	0	0	1.45	6.255
18	0	0	0	0	0	0	0	0	2.924

Spectra

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

PPM	Amplitude	Peak Type
0.867265	0.48941	standard
0.882167	0.975838	standard
0.897102	0.508799	standard
1.08016	1.00025	standard
1.09434	1.00009	standard
1.40627	0.0214477	standard
1.42133	0.0624945	standard
1.43438	0.0992086	standard
1.44936	0.137127	standard
1.46433	0.112134	standard
1.47741	0.0780132	standard
1.49253	0.024757	standard
1.64789	0.0255675	standard
1.66243	0.0777317	standard
1.67655	0.11173	standard
1.68956	0.12494	standard
1.70342	0.09555	standard
1.71741	0.0628327	standard
1.73197	0.0203351	standard
2.89061	0.0237216	standard
2.90441	0.0870825	standard
2.91715	0.162398	standard
2.9309	0.162926	standard
2.94365	0.0865924	standard
2.9575	0.0237117	standard
0.625015	0.0648311	standard
0.689412	0.141058	standard
0.726979	0.125272	standard
0.869633	0.442875	standard
1.0002	1.0	standard
1.17075	0.8905	standard
1.33792	0.100222	standard
1.3861	0.157862	standard
1.44419	0.169877	standard
1.53641	0.163549	standard
1.58613	0.180091	standard
1.65149	0.0843063	standard
1.69841	0.116227	standard
1.73848	0.0894381	standard
1.78533	0.083658	standard
1.86534	0.0517791	standard
1.99686	0.0281923	standard
2.13136	0.00911913	standard
2.17431	0.00626912	standard
2.34213	0.00478413	standard
2.53882	0.0287351	standard
2.70193	0.078603	standard
2.8701	0.108649	standard
3.0289	0.0849531	standard
3.19543	0.0376521	standard
3.35214	0.0104341	standard
0.752987	0.218307	standard
0.872102	0.697037	standard
1.02557	0.998599	standard
1.14408	1.0	standard
1.31035	0.078816	standard
1.40991	0.1987	standard
1.51493	0.229	standard
1.61113	0.137991	standard
1.63942	0.181315	standard
1.73781	0.100776	standard
1.7645	0.08898	standard
1.84382	0.0310401	standard
1.87109	0.0458902	standard
1.96958	0.0163991	standard
2.10329	0.00632112	standard
2.6584	0.030248	standard
2.76942	0.0899784	standard
2.87912	0.140324	standard
2.98949	0.126583	standard
3.09495	0.0591501	standard
3.20773	0.0159411	standard
0.785721	0.264942	standard
0.875853	0.84704	standard
0.966517	0.507705	standard
1.04204	0.929375	standard
1.13033	1.0	standard
1.25068	0.0542279	standard
1.34441	0.077274	standard
1.42495	0.141849	standard
1.46113	0.0825311	standard
1.5194	0.155095	standard
1.53422	0.151898	standard
1.57061	0.07906	standard
1.5985	0.110224	standard
1.61954	0.149754	standard
1.64108	0.133775	standard
1.71696	0.103891	standard
1.81485	0.0557146	standard
1.89237	0.022764	standard
1.98942	0.00820113	standard
2.72184	0.0288241	standard
2.80654	0.0897032	standard
2.88732	0.149205	standard
2.97166	0.139313	standard
3.05072	0.0694644	standard
3.13636	0.018335	standard
0.796561	0.284589	standard
0.877185	0.891351	standard
0.958223	0.502175	standard
1.04715	0.936015	standard
1.12568	1.00001	standard
1.203	0.0412361	standard
1.27384	0.049628	standard
1.35672	0.0795087	standard
1.42927	0.134796	standard
1.51203	0.141459	standard
1.56101	0.118409	standard
1.58116	0.129572	standard
1.62845	0.117482	standard
1.64284	0.131237	standard
1.71181	0.104041	standard
1.79734	0.059701	standard
1.86739	0.02575	standard
1.95267	0.009087	standard
2.7435	0.0280441	standard
2.81912	0.0891109	standard
2.89058	0.151842	standard
2.96593	0.144682	standard
3.03627	0.07276	standard
3.11261	0.0190824	standard
0.805307	0.30257	standard
0.878169	0.919569	standard
0.951369	0.500599	standard
1.05124	0.942384	standard
1.12192	1.00001	standard
1.22794	0.0304441	standard
1.29241	0.0477682	standard
1.3667	0.0813073	standard
1.43277	0.130268	standard
1.50527	0.165325	standard
1.57188	0.171837	standard
1.64551	0.147245	standard
1.70802	0.105924	standard
1.78387	0.063231	standard
1.84781	0.0284901	standard
1.92381	0.009919	standard
2.76097	0.0275242	standard
2.8292	0.0884221	standard
2.89339	0.153479	standard
2.96143	0.148041	standard
3.02476	0.0754272	standard
3.09356	0.0195575	standard
0.844148	0.412487	standard
0.881329	0.977672	standard
0.918477	0.516002	standard
1.0694	0.990917	standard
1.1048	1.00004	standard
1.33944	0.0217235	standard
1.37562	0.0516031	standard
1.41005	0.0924989	standard
1.44604	0.128719	standard
1.48259	0.120339	standard
1.5161	0.0784649	standard
1.55382	0.0265687	standard
1.58998	0.0340754	standard
1.62616	0.0886292	standard
1.66067	0.1185	standard
1.69427	0.121216	standard
1.72963	0.0815147	standard
1.76356	0.0470364	standard
1.80027	0.0151563	standard
2.84125	0.0239731	standard
2.87578	0.0856022	standard
2.9076	0.159873	standard
2.94196	0.160989	standard
2.97375	0.0862763	standard
3.00826	0.0234948	standard
0.857046	0.455832	standard
0.881886	0.977611	standard
0.906698	0.517919	standard
1.0754	0.998731	standard
1.099	1.00004	standard
1.37669	0.0217303	standard
1.40154	0.0574564	standard
1.42367	0.0964726	standard
1.44837	0.133615	standard
1.47295	0.114536	standard
1.49503	0.078815	standard
1.52011	0.0248157	standard
1.62162	0.0291086	standard
1.64591	0.0835406	standard
1.66941	0.114485	standard
1.69114	0.123515	standard
1.71436	0.0897253	standard
1.73741	0.0559605	standard
1.7617	0.0177552	standard
2.8686	0.0237196	standard
2.89161	0.0865562	standard
2.91283	0.161743	standard
2.93576	0.16231	standard
2.95696	0.0868707	standard
2.98	0.0237226	standard
0.863443	0.477302	standard
0.882083	0.976122	standard
0.900703	0.513461	standard
1.07835	0.999866	standard
1.0961	1.0	standard
1.39517	0.0217296	standard
1.41395	0.0610033	standard
1.43039	0.0994137	standard
1.44903	0.135958	standard
1.46773	0.113115	standard
1.48411	0.0782848	standard
1.50294	0.0247711	standard
1.63798	0.0267376	standard
1.65612	0.0799359	standard
1.67382	0.111852	standard
1.69009	0.124389	standard
1.70736	0.0933312	standard
1.72484	0.0607133	standard
1.74297	0.0194422	standard
2.88234	0.0237161	standard
2.8996	0.0869163	standard
2.91553	0.162237	standard
2.93272	0.162851	standard
2.94863	0.0869254	standard
2.96593	0.0237157	standard
0.867265	0.489347	standard
0.882167	0.975822	standard
0.897103	0.508658	standard
1.08016	0.999811	standard
1.09434	1.00015	standard
1.40627	0.0214436	standard
1.42133	0.0623955	standard
1.43438	0.0991841	standard
1.44936	0.137254	standard
1.46433	0.11209	standard
1.47735	0.0775008	standard
1.49253	0.024743	standard
1.64789	0.0255505	standard
1.66251	0.0777298	standard
1.67659	0.112141	standard
1.68957	0.125016	standard
1.70335	0.0959052	standard
1.71741	0.0628837	standard
1.73196	0.0203322	standard
2.89061	0.0237157	standard
2.90441	0.0870173	standard
2.91716	0.162344	standard
2.9309	0.162833	standard
2.94362	0.0862562	standard
2.9575	0.0237037	standard
0.869787	0.495796	standard
0.88222	0.973584	standard
0.894647	0.509231	standard
1.08135	1.0003	standard
1.09315	1.00022	standard
1.41361	0.0210487	standard
1.42615	0.063729	standard
1.43702	0.0991824	standard
1.44954	0.138293	standard
1.46209	0.110949	standard
1.47291	0.07755	standard
1.48549	0.024651	standard
1.65463	0.0250845	standard
1.66675	0.0770176	standard
1.67855	0.109961	standard
1.68939	0.125052	standard
1.70083	0.0978	standard
1.71251	0.0644834	standard
1.72463	0.0207541	standard
2.89616	0.0237116	standard
2.90772	0.0865455	standard
2.91831	0.162787	standard
2.92977	0.163088	standard
2.94038	0.0874675	standard
2.95185	0.0237267	standard
0.871623	0.50154	standard
0.882256	0.974263	standard
0.892921	0.506695	standard
1.08219	0.998624	standard
1.09233	1.0	standard
1.41877	0.0209357	standard
1.4296	0.0651165	standard
1.43892	0.100827	standard
1.44965	0.138949	standard
1.46042	0.109341	standard
1.4697	0.0767359	standard
1.48044	0.024649	standard
1.65939	0.0247234	standard
1.6698	0.076327	standard
1.67999	0.108063	standard
1.68921	0.124636	standard
1.69903	0.0980426	standard
1.70909	0.0658345	standard
1.71947	0.0210293	standard
2.90012	0.0236956	standard
2.90999	0.0872217	standard
2.91906	0.16199	standard
2.9289	0.160717	standard
2.93794	0.0860404	standard
2.94789	0.0236766	standard
0.872317	0.501027	standard
0.882269	0.973461	standard
0.892192	0.506164	standard
1.08251	1.0	standard
1.09196	0.998863	standard
1.42095	0.0210778	standard
1.43099	0.0652992	standard
1.43966	0.101118	standard
1.44965	0.138566	standard
1.45971	0.110582	standard
1.46837	0.0762488	standard
1.47845	0.0245079	standard
1.66138	0.0246145	standard
1.6711	0.0758432	standard
1.68046	0.109063	standard
1.68919	0.126027	standard
1.69826	0.0980574	standard
1.7077	0.065831	standard
1.71739	0.0211583	standard
2.90171	0.0237037	standard
2.91091	0.0871612	standard
2.91942	0.163105	standard
2.92856	0.163379	standard
2.93703	0.0860994	standard
2.9463	0.0236866	standard
0.872959	0.501672	standard
0.882268	0.969685	standard
0.891597	0.504233	standard
1.08281	1.0	standard
1.09166	0.998566	standard
1.42273	0.0211568	standard
1.43216	0.0657174	standard
1.44031	0.101068	standard
1.44972	0.138974	standard
1.45913	0.110085	standard
1.46721	0.0758427	standard
1.47667	0.0243899	standard
1.66306	0.0244945	standard
1.67216	0.0757146	standard
1.68101	0.107383	standard
1.6892	0.124034	standard
1.69771	0.100294	standard
1.70647	0.0663256	standard
1.71561	0.0212502	standard
2.90309	0.0236927	standard
2.9117	0.0876493	standard
2.91967	0.163059	standard
2.92827	0.162099	standard
2.93624	0.0872046	standard
2.94482	0.0237169	standard
0.874026	0.504582	standard
0.882305	0.976193	standard
0.890583	0.506092	standard
1.08331	1.0	standard
1.09121	0.998289	standard
1.42581	0.0213518	standard
1.43414	0.0666286	standard
1.4414	0.102109	standard
1.44972	0.13886	standard
1.45808	0.109601	standard
1.46528	0.0751354	standard
1.47369	0.024201	standard
1.66594	0.0243536	standard
1.67398	0.0749589	standard
1.68184	0.107389	standard
1.68912	0.125373	standard
1.69666	0.101588	standard
1.70448	0.0670843	standard
1.71253	0.0214694	standard
2.90537	0.0236917	standard
2.91305	0.0872095	standard
2.92011	0.161995	standard
2.92777	0.162761	standard
2.93483	0.086495	standard
2.94254	0.0236836	standard
0.874422	0.504008	standard
0.882305	0.972782	standard
0.890186	0.50534	standard
1.08351	1.0	standard
1.09097	0.997662	standard
1.42709	0.0214168	standard
1.43501	0.067027	standard
1.44185	0.103069	standard
1.44974	0.139444	standard
1.45769	0.108936	standard
1.46449	0.0746608	standard
1.4725	0.0240869	standard
1.66713	0.0242575	standard
1.67475	0.0751131	standard
1.68144	0.10192	standard
1.68222	0.105239	standard
1.68909	0.124203	standard
1.69626	0.101069	standard
1.70369	0.0677962	standard
1.71134	0.0215043	standard
2.90636	0.0236957	standard
2.91362	0.0865459	standard
2.92033	0.162042	standard
2.92756	0.162675	standard
2.93429	0.0866897	standard
2.94155	0.0236917	standard
0.874819	0.504168	standard
0.882305	0.97059	standard
0.88979	0.505059	standard
1.0837	1.0	standard
1.09082	0.997666	standard
1.42818	0.0214798	standard
1.43574	0.0672344	standard
1.44222	0.101974	standard
1.44977	0.139163	standard
1.45729	0.108955	standard
1.46379	0.0743007	standard
1.47131	0.024055	standard
1.66822	0.0241945	standard
1.67544	0.0749131	standard
1.68254	0.106012	standard
1.68911	0.126424	standard
1.69584	0.100401	standard
1.70289	0.0681641	standard
1.71015	0.0216083	standard
2.90726	0.0237128	standard
2.91412	0.0879468	standard
2.92048	0.163503	standard
2.92736	0.162938	standard
2.93379	0.0879307	standard
2.94066	0.0237058	standard
0.875513	0.50354	standard
0.882305	0.964858	standard
0.889096	0.5043	standard
1.08403	0.997145	standard
1.09045	1.0	standard
1.43017	0.0215868	standard
1.43703	0.0671833	standard
1.44296	0.104435	standard
1.44984	0.140266	standard
1.45664	0.108127	standard
1.46256	0.0740177	standard
1.46943	0.0239169	standard
1.67	0.0240344	standard
1.67663	0.0743632	standard
1.68305	0.10861	standard
1.68911	0.123633	standard
1.6952	0.101367	standard
1.7016	0.0682519	standard
1.70827	0.0216892	standard
2.90874	0.0236838	standard
2.91503	0.0868844	standard
2.92078	0.161917	standard
2.92705	0.163774	standard
2.93289	0.0883479	standard
2.93917	0.0236626	standard
0.87658	0.505657	standard
0.882343	0.970271	standard
0.88808	0.50562	standard
1.0845	0.999998	standard
1.08995	1.0	standard
1.43324	0.0218468	standard
1.43909	0.0686289	standard
1.44402	0.103064	standard
1.44472	0.0916265	standard
1.44983	0.139018	standard
1.45491	0.0956217	standard
1.45563	0.104974	standard
1.46064	0.0736685	standard
1.46646	0.0236219	standard
1.67288	0.0237473	standard
1.67852	0.073273	standard
1.68396	0.105221	standard
1.68905	0.126658	standard
1.69424	0.103916	standard
1.69961	0.0692647	standard
1.7052	0.0220004	standard
2.91102	0.0236385	standard
2.91636	0.0874246	standard
2.92131	0.16458	standard
2.92658	0.161853	standard
2.93146	0.0857499	standard
2.93679	0.0236988	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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