2-Hydroxy-3-methylbutyric-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00678
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m0/s1
	pKa	4.14StrongestAcidic(hmdb00407)
	pKa	-3.9StrongestBasic(hmdb00407)
	Note 1	9,10,11?12,13,14

Sample description:

Compound	Type	Concentration
(S)-(+)-2-hydroxy-3-methylbutyric 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

	9	10	11	12	13	14	15	16
9	0.822	-16.0	-16.0	0	0	0	6.854	0
10	0	0.822	-16.0	0	0	0	6.854	0
11	0	0	0.822	0	0	0	6.854	0
12	0	0	0	0.954	-16.0	-16.0	6.989	0
13	0	0	0	0	0.954	-16.0	6.989	0
14	0	0	0	0	0	0.954	6.989	0
15	0	0	0	0	0	0	2.005	3.787
16	0	0	0	0	0	0	0	3.831

Spectra

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

PPM	Amplitude	Peak Type
0.81471	0.997467	standard
0.82842	1.00027	standard
0.946529	0.996761	standard
0.960511	0.998926	standard
1.95974	0.00641562	standard
1.96746	0.00817317	standard
1.97359	0.0332222	standard
1.98119	0.0367318	standard
1.98743	0.081996	standard
1.99502	0.0849624	standard
2.00128	0.109429	standard
2.00884	0.109305	standard
2.0151	0.0845678	standard
2.02268	0.0812897	standard
2.02895	0.0372731	standard
2.03651	0.0337775	standard
2.04273	0.00816309	standard
2.05035	0.00642779	standard
3.82691	0.340599	standard
3.83443	0.340028	standard
0.733682	0.55355	standard
0.894517	1.0	standard
1.03143	0.807392	standard
1.50227	0.015992	standard
1.59059	0.0184921	standard
1.64634	0.0387544	standard
1.73734	0.04346	standard
1.80122	0.051052	standard
1.84689	0.0405681	standard
1.89777	0.0544801	standard
1.93889	0.046819	standard
1.96983	0.054708	standard
2.00797	0.0473521	standard
2.06441	0.0514394	standard
2.09858	0.049638	standard
2.14291	0.037267	standard
2.24225	0.0322591	standard
2.3213	0.0146451	standard
2.4183	0.0136201	standard
2.50162	0.00371013	standard
2.59694	0.00318713	standard
3.78636	0.277431	standard
3.87745	0.255794	standard
0.762764	0.606395	standard
0.877784	1.0	standard
1.00789	0.759676	standard
1.6513	0.00960613	standard
1.71339	0.0114051	standard
1.75709	0.028865	standard
1.77568	0.0204691	standard
1.81948	0.032652	standard
1.84079	0.026522	standard
1.86901	0.0486433	standard
1.93239	0.0516274	standard
1.98124	0.053424	standard
1.99395	0.053557	standard
2.04576	0.0534181	standard
2.05558	0.0543004	standard
2.09768	0.038074	standard
2.1622	0.0364251	standard
2.21388	0.0166021	standard
2.27756	0.0151481	standard
2.33181	0.00399613	standard
2.39539	0.00326812	standard
3.80023	0.255487	standard
3.86217	0.249489	standard
0.77761	0.823426	standard
0.862564	1.00002	standard
0.90858	0.831571	standard
0.995165	0.966283	standard
1.73412	0.00980225	standard
1.78123	0.0121271	standard
1.8165	0.035165	standard
1.8637	0.038909	standard
1.90268	0.066114	standard
1.95009	0.070138	standard
1.99081	0.0773274	standard
2.0378	0.0782751	standard
2.07482	0.0558022	standard
2.12233	0.0531892	standard
2.16065	0.023808	standard
2.20828	0.021047	standard
2.24805	0.005496	standard
2.29581	0.00443925	standard
3.80757	0.321799	standard
3.85436	0.3198	standard
0.782565	0.854773	standard
0.858197	1.00003	standard
0.913681	0.849451	standard
0.990794	0.980119	standard
1.76278	0.00934738	standard
1.80479	0.011647	standard
1.83674	0.0353271	standard
1.87883	0.0391549	standard
1.9137	0.069231	standard
1.95586	0.07293	standard
1.99106	0.082193	standard
2.0331	0.0825811	standard
2.06677	0.0596542	standard
2.10896	0.0569322	standard
2.14296	0.0253044	standard
2.18529	0.0225021	standard
2.22033	0.00577225	standard
2.26278	0.00462925	standard
3.81006	0.325795	standard
3.85174	0.325061	standard
0.786536	0.877226	standard
0.854688	1.0	standard
0.917763	0.867418	standard
0.987243	0.987365	standard
1.78596	0.00910104	standard
1.82378	0.0111352	standard
1.85317	0.0356762	standard
1.89107	0.039376	standard
1.9225	0.0718062	standard
1.96035	0.0753766	standard
1.99173	0.0861972	standard
2.02955	0.086339	standard
2.06024	0.0625649	standard
2.09814	0.0597726	standard
2.12886	0.0266632	standard
2.16693	0.0234851	standard
2.19826	0.005977	standard
2.2365	0.00477925	standard
3.81207	0.328712	standard
3.84964	0.327954	standard
0.804279	0.95823	standard
0.83849	0.997379	standard
0.935872	0.949856	standard
0.970755	1.00005	standard
1.89332	0.0075448	standard
1.91234	0.00939068	standard
1.9277	0.0349231	standard
1.9467	0.0379931	standard
1.96227	0.0771065	standard
1.98121	0.080296	standard
1.99685	0.102269	standard
2.01576	0.101924	standard
2.0314	0.0788033	standard
2.05035	0.0753055	standard
2.06593	0.0336615	standard
2.08488	0.030477	standard
2.10036	0.00711402	standard
2.11944	0.00547133	standard
3.82127	0.335489	standard
3.84016	0.335661	standard
0.810101	0.986122	standard
0.83295	0.998061	standard
0.941845	0.981467	standard
0.9651	1.00011	standard
1.9301	0.00713472	standard
1.94281	0.0088759	standard
1.95308	0.0330567	standard
1.96577	0.0367141	standard
1.97612	0.0782053	standard
1.98878	0.0814333	standard
1.99917	0.106374	standard
2.0118	0.106408	standard
2.02222	0.083945	standard
2.03488	0.0810506	standard
2.04523	0.0362052	standard
2.05788	0.0324267	standard
2.06824	0.00777821	standard
2.08098	0.00607478	standard
3.8244	0.338424	standard
3.837	0.337645	standard
0.813002	0.996501	standard
0.830105	0.999309	standard
0.944819	0.995881	standard
0.962272	1.00022	standard
1.94864	0.00643478	standard
1.95816	0.00815946	standard
1.96587	0.0328211	standard
1.97536	0.0364378	standard
1.98319	0.0811549	standard
1.99265	0.0837766	standard
2.00046	0.107719	standard
2.00993	0.108816	standard
2.01775	0.0847855	standard
2.02722	0.0809891	standard
2.03504	0.0374929	standard
2.04452	0.0339902	standard
2.05222	0.00822413	standard
2.06185	0.00643767	standard
3.82592	0.340012	standard
3.83542	0.340779	standard
0.81471	0.997838	standard
0.82842	1.00027	standard
0.946531	0.998237	standard
0.960511	0.999458	standard
1.95974	0.00641762	standard
1.96746	0.00817417	standard
1.97359	0.0332473	standard
1.98123	0.0366318	standard
1.98745	0.0816525	standard
1.99502	0.0852058	standard
2.00128	0.10934	standard
2.00884	0.109067	standard
2.01511	0.0846419	standard
2.02268	0.0814711	standard
2.02895	0.0373391	standard
2.03651	0.0337986	standard
2.04273	0.00816709	standard
2.05035	0.00643179	standard
3.82691	0.340605	standard
3.83443	0.340108	standard
0.815876	1.00031	standard
0.827304	0.998567	standard
0.947744	1.00047	standard
0.959396	0.999997	standard
1.96728	0.00643786	standard
1.97359	0.00817832	standard
1.97874	0.0336604	standard
1.9851	0.0372311	standard
1.9903	0.081006	standard
1.99663	0.0851267	standard
2.0018	0.109409	standard
2.00815	0.109848	standard
2.01336	0.0852561	standard
2.01966	0.0819784	standard
2.02485	0.0370574	standard
2.03119	0.0336853	standard
2.0363	0.00820418	standard
2.04271	0.00642778	standard
3.8275	0.340214	standard
3.83383	0.339099	standard
0.816718	1.00027	standard
0.826487	1.00063	standard
0.948587	1.00039	standard
0.958553	0.999769	standard
1.97263	0.00643981	standard
1.97804	0.00817145	standard
1.98247	0.0337412	standard
1.98788	0.0370764	standard
1.99235	0.0817824	standard
1.99777	0.0856191	standard
2.00223	0.110327	standard
2.00764	0.109735	standard
2.0121	0.0851098	standard
2.01751	0.0815963	standard
2.02201	0.0372335	standard
2.0274	0.0337351	standard
2.03185	0.0081576	standard
2.03726	0.0064368	standard
3.828	0.34111	standard
3.83334	0.340893	standard
0.817016	1.00045	standard
0.826189	1.00062	standard
0.948933	1.00071	standard
0.958255	1.00022	standard
1.97471	0.00642975	standard
1.97982	0.00816812	standard
1.98396	0.0336995	standard
1.98903	0.0373059	standard
1.99317	0.0814344	standard
1.99822	0.0849523	standard
2.0024	0.109735	standard
2.00746	0.110269	standard
2.01164	0.0852936	standard
2.01667	0.0815253	standard
2.02082	0.0369114	standard
2.0259	0.033399	standard
2.02997	0.00821031	standard
2.03508	0.00643483	standard
3.82809	0.340796	standard
3.83314	0.340538	standard
0.817313	0.997191	standard
0.825892	0.997791	standard
0.949206	1.0	standard
0.957957	0.996965	standard
1.97659	0.00641379	standard
1.98141	0.00817737	standard
1.98525	0.0335522	standard
1.99002	0.0371465	standard
1.9939	0.0819924	standard
1.99866	0.085039	standard
2.00253	0.109527	standard
2.00729	0.109434	standard
2.01116	0.0855748	standard
2.01592	0.0819965	standard
2.01983	0.0368937	standard
2.02456	0.0338612	standard
2.02838	0.00819407	standard
2.0332	0.00641679	standard
3.82829	0.339358	standard
3.83304	0.339252	standard
0.817785	0.998817	standard
0.82542	1.0	standard
0.949702	0.998917	standard
0.957461	0.996016	standard
1.97977	0.00642084	standard
1.98398	0.00815432	standard
1.98741	0.0336027	standard
1.99164	0.0373039	standard
1.9951	0.0819727	standard
1.9993	0.085326	standard
2.00278	0.110003	standard
2.00699	0.109303	standard
2.01046	0.0845539	standard
2.01466	0.0822264	standard
2.01815	0.0368643	standard
2.02236	0.0334653	standard
2.02581	0.00812285	standard
2.03002	0.00641484	standard
3.82859	0.340048	standard
3.83275	0.339421	standard
0.817983	0.999168	standard
0.825222	1.0	standard
0.949901	0.998679	standard
0.957263	0.995819	standard
1.98105	0.00642178	standard
1.98507	0.00816039	standard
1.98832	0.0333691	standard
1.99233	0.0373455	standard
1.9956	0.0818984	standard
1.99957	0.0847409	standard
2.00287	0.110171	standard
2.00687	0.109822	standard
2.01017	0.0852382	standard
2.01414	0.081375	standard
2.01744	0.0371152	standard
2.02142	0.0335944	standard
2.02473	0.00810549	standard
2.02874	0.0064128	standard
3.82869	0.339612	standard
3.83265	0.340274	standard
0.818181	0.999376	standard
0.825024	1.0	standard
0.950099	0.998553	standard
0.957065	0.994201	standard
1.98224	0.0064148	standard
1.98605	0.00814823	standard
1.98915	0.0336577	standard
1.99295	0.0372532	standard
1.99607	0.0817593	standard
1.99985	0.0856141	standard
2.00297	0.110002	standard
2.00677	0.109437	standard
2.0099	0.0852204	standard
2.01368	0.0825824	standard
2.01681	0.0366109	standard
2.02059	0.033695	standard
2.02374	0.00808826	standard
2.02755	0.00640375	standard
3.82879	0.339751	standard
3.83255	0.339229	standard
0.818479	1.0	standard
0.824726	0.999427	standard
0.950396	0.999194	standard
0.956743	0.999597	standard
1.98423	0.00640274	standard
1.98773	0.00814464	standard
1.99055	0.0336652	standard
1.99402	0.0371946	standard
1.99684	0.0820012	standard
2.0003	0.0853673	standard
2.00314	0.109755	standard
2.00659	0.110606	standard
2.00941	0.0855983	standard
2.01289	0.0817728	standard
2.0157	0.0371919	standard
2.01917	0.0338216	standard
2.02195	0.0081815	standard
2.02546	0.00640972	standard
3.82899	0.341037	standard
3.83235	0.340911	standard
0.818975	1.0	standard
0.82423	0.99814	standard
0.950892	0.999219	standard
0.956271	0.992948	standard
1.9874	0.00639972	standard
1.99041	0.00822275	standard
1.99273	0.0335198	standard
1.99569	0.0373512	standard
1.99806	0.0810467	standard
2.00099	0.0850293	standard
2.00341	0.110217	standard
2.0063	0.109513	standard
2.00872	0.0851523	standard
2.01162	0.0815356	standard
2.01401	0.0372733	standard
2.01693	0.0334451	standard
2.01928	0.00817457	standard
2.02229	0.00639467	standard
3.82918	0.338588	standard
3.83215	0.337701	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Hydroxy-3-methylbutyric-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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