2-Hydroxybutanoic-acid

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.00883
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
	pKa	3.99StrongestAcidic(2-Hydroxybutyricacid@HMDB00008)
	pKa	-3.8StrongestBasic(2-Hydroxybutyricacid@HMDB00008)
	Note 1	None

Sample description:

Compound	Type	Concentration
(R)-2-hydroxybutyric 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

	8	9	10	11	12	13
8	0.886	-12.5	-12.5	7.336	7.336	0
9	0	0.886	-12.5	7.336	7.336	0
10	0	0	0.886	7.336	7.336	0
11	0	0	0	1.642	-14.188	6.642
12	0	0	0	0	1.726	4.383
13	0	0	0	0	0	3.985

Spectra

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

PPM	Amplitude	Peak Type
0.867481	0.488603	standard
0.885801	1.00009	standard
0.904093	0.525176	standard
1.58543	0.0164657	standard
1.60337	0.0515623	standard
1.62091	0.102216	standard
1.63871	0.158555	standard
1.65638	0.169935	standard
1.67407	0.117668	standard
1.6914	0.071891	standard
1.69713	0.103165	standard
1.70847	0.107212	standard
1.7154	0.113442	standard
1.72668	0.112225	standard
1.73293	0.0813769	standard
1.74441	0.0715734	standard
1.75079	0.0518969	standard
1.76221	0.042726	standard
1.76913	0.0194829	standard
1.78052	0.0143565	standard
3.97105	0.177413	standard
3.98243	0.207684	standard
3.98718	0.208782	standard
3.99855	0.177443	standard
0.695695	0.296282	standard
0.880494	1.0	standard
1.03814	0.775371	standard
1.38865	0.220922	standard
1.53435	0.443424	standard
1.67355	0.418023	standard
1.86094	0.242969	standard
2.01809	0.0612593	standard
2.07224	0.0491351	standard
3.85583	0.259765	standard
3.98769	0.388088	standard
4.12066	0.202689	standard
0.759532	0.351745	standard
0.880842	1.0	standard
0.995228	0.676489	standard
1.24265	0.0161801	standard
1.33916	0.0186741	standard
1.47337	0.172469	standard
1.57398	0.324576	standard
1.63314	0.152129	standard
1.67658	0.383868	standard
1.8013	0.244459	standard
1.9067	0.0617132	standard
1.9369	0.053265	standard
3.89643	0.234043	standard
3.98622	0.349254	standard
4.07636	0.20698	standard
0.79138	0.3779	standard
0.881735	1.0	standard
0.970861	0.617187	standard
1.34025	0.0103981	standard
1.41831	0.0155671	standard
1.52359	0.115226	standard
1.59312	0.275014	standard
1.67974	0.357431	standard
1.77143	0.22226	standard
1.8488	0.0622001	standard
1.87367	0.0554415	standard
1.96284	0.00665713	standard
1.98724	0.00617113	standard
3.91773	0.211109	standard
3.98525	0.304475	standard
4.05378	0.197604	standard
0.801934	0.387704	standard
0.882341	1.0	standard
0.962255	0.598593	standard
1.37387	0.00983525	standard
1.44489	0.0183603	standard
1.53108	0.0932386	standard
1.54593	0.0952052	standard
1.60169	0.261104	standard
1.62475	0.186906	standard
1.67995	0.33983	standard
1.76124	0.202828	standard
1.82874	0.0616986	standard
1.85328	0.05505	standard
1.92356	0.00949712	standard
1.95411	0.00685312	standard
2.01025	0.00398312	standard
3.92498	0.202302	standard
3.98413	0.284938	standard
4.04615	0.19308	standard
0.810406	0.394189	standard
0.882893	1.00001	standard
0.955191	0.583801	standard
1.401	0.009538	standard
1.46607	0.019466	standard
1.54177	0.0844234	standard
1.56261	0.0858157	standard
1.60904	0.241005	standard
1.63471	0.17	standard
1.67985	0.310532	standard
1.70951	0.165526	standard
1.74843	0.181783	standard
1.81196	0.0607072	standard
1.83744	0.0538091	standard
1.90174	0.0105771	standard
1.92872	0.00727113	standard
1.97891	0.00428213	standard
3.93081	0.194169	standard
3.98271	0.271696	standard
3.98763	0.27069	standard
4.04001	0.187619	standard
0.848611	0.451563	standard
0.885165	1.00004	standard
0.921728	0.541164	standard
1.52478	0.012187	standard
1.5599	0.032565	standard
1.59534	0.082382	standard
1.63098	0.173743	standard
1.66544	0.237027	standard
1.69897	0.236732	standard
1.70968	0.154323	standard
1.73486	0.151165	standard
1.77091	0.058607	standard
1.78089	0.036699	standard
1.80544	0.0229536	standard
1.81878	0.012322	standard
1.8426	0.00834312	standard
3.95748	0.179298	standard
3.98119	0.221402	standard
3.98873	0.221451	standard
4.01236	0.179377	standard
0.861221	0.476628	standard
0.885621	1.0	standard
0.910038	0.532556	standard
1.56551	0.0147617	standard
1.58924	0.0446574	standard
1.6127	0.0943117	standard
1.63637	0.157449	standard
1.66013	0.191303	standard
1.68339	0.158051	standard
1.688	0.146146	standard
1.70462	0.135666	standard
1.71325	0.125391	standard
1.72869	0.116368	standard
1.73673	0.0784737	standard
1.75248	0.0666447	standard
1.76055	0.045431	standard
1.77601	0.0352586	standard
1.78504	0.016679	standard
1.80052	0.011917	standard
3.9665	0.177479	standard
3.98183	0.211537	standard
3.98787	0.211242	standard
4.00316	0.177889	standard
0.86747	0.489258	standard
0.885801	1.00009	standard
0.904101	0.525872	standard
1.58543	0.0165024	standard
1.60335	0.0514543	standard
1.62092	0.101767	standard
1.63869	0.158647	standard
1.65638	0.170782	standard
1.67407	0.118017	standard
1.69154	0.0716813	standard
1.6971	0.103016	standard
1.70847	0.1075	standard
1.7154	0.113859	standard
1.72668	0.112904	standard
1.73292	0.0818267	standard
1.74442	0.0709806	standard
1.7508	0.0519563	standard
1.76221	0.042827	standard
1.76913	0.0195238	standard
1.78062	0.0143697	standard
3.97105	0.177901	standard
3.98243	0.207984	standard
3.98718	0.208029	standard
3.99855	0.177152	standard
0.871236	0.499509	standard
0.885875	1.00057	standard
0.900516	0.519352	standard
1.59712	0.0177566	standard
1.61152	0.0552181	standard
1.62557	0.107026	standard
1.63984	0.158771	standard
1.65401	0.16333	standard
1.66816	0.106182	standard
1.68258	0.037284	standard
1.68758	0.0376134	standard
1.6967	0.0426393	standard
1.70237	0.0911756	standard
1.71127	0.10092	standard
1.71687	0.110035	standard
1.7259	0.110344	standard
1.73091	0.0839316	standard
1.74001	0.0760044	standard
1.74525	0.054635	standard
1.75433	0.0486887	standard
1.75989	0.0222929	standard
1.76893	0.0167628	standard
3.97383	0.177258	standard
3.98276	0.205848	standard
3.98685	0.205843	standard
3.99578	0.176324	standard
0.873736	0.503865	standard
0.885925	1.0	standard
0.898113	0.511246	standard
1.60485	0.0176528	standard
1.61684	0.058671	standard
1.62861	0.110444	standard
1.6405	0.156931	standard
1.6523	0.158406	standard
1.66402	0.102168	standard
1.67602	0.030926	standard
1.69373	0.0313803	standard
1.70123	0.0398703	standard
1.70597	0.0871126	standard
1.7134	0.0955797	standard
1.71805	0.107419	standard
1.72548	0.10985	standard
1.72977	0.0864644	standard
1.73728	0.0791284	standard
1.74176	0.0600303	standard
1.7492	0.0520979	standard
1.75389	0.0235837	standard
1.7614	0.0179036	standard
3.9756	0.176624	standard
3.98313	0.205295	standard
3.98647	0.20516	standard
3.9939	0.176853	standard
0.875444	0.505058	standard
0.885925	1.0	standard
0.896405	0.513015	standard
1.61031	0.0184429	standard
1.62061	0.0610243	standard
1.63068	0.114173	standard
1.64086	0.155941	standard
1.65104	0.15742	standard
1.66109	0.0995887	standard
1.67136	0.0295309	standard
1.6981	0.0300946	standard
1.70459	0.0389081	standard
1.70855	0.0843472	standard
1.71495	0.0934785	standard
1.71893	0.107098	standard
1.72535	0.108039	standard
1.729	0.0878276	standard
1.73538	0.081467	standard
1.7393	0.0617913	standard
1.74563	0.0537043	standard
1.74966	0.0245605	standard
1.75615	0.0187703	standard
3.97689	0.177164	standard
3.98331	0.20426	standard
3.9863	0.20436	standard
3.99262	0.177512	standard
0.87619	0.506463	standard
0.885925	1.0	standard
0.895736	0.513236	standard
1.61249	0.0187539	standard
1.6221	0.0628358	standard
1.6315	0.116864	standard
1.64101	0.156715	standard
1.6505	0.157027	standard
1.65989	0.0992018	standard
1.66948	0.0290422	standard
1.69988	0.0296651	standard
1.70586	0.0380929	standard
1.70964	0.0835141	standard
1.71561	0.0927176	standard
1.71933	0.106315	standard
1.72525	0.106951	standard
1.72869	0.0893698	standard
1.73468	0.0817598	standard
1.73831	0.0631148	standard
1.74424	0.0551108	standard
1.74798	0.0250987	standard
1.75397	0.019168	standard
3.97749	0.177451	standard
3.9834	0.20482	standard
3.9862	0.204324	standard
3.99212	0.177427	standard
0.876807	0.508678	standard
0.885925	1.0	standard
0.895142	0.511422	standard
1.61437	0.019003	standard
1.62341	0.0646641	standard
1.63219	0.117351	standard
1.64111	0.15759	standard
1.65001	0.153396	standard
1.65885	0.0974603	standard
1.66779	0.0286003	standard
1.70146	0.0292606	standard
1.70703	0.0374602	standard
1.71063	0.0829395	standard
1.71613	0.0909941	standard
1.71971	0.10455	standard
1.72526	0.105885	standard
1.72845	0.0896967	standard
1.73405	0.0836066	standard
1.73742	0.0638693	standard
1.74302	0.0556111	standard
1.7465	0.0254264	standard
1.75219	0.0194026	standard
3.97788	0.175329	standard
3.9835	0.204601	standard
3.98611	0.20482	standard
3.99163	0.177297	standard
0.877798	0.510338	standard
0.885937	1.00011	standard
0.894126	0.511242	standard
1.61754	0.0194881	standard
1.62557	0.0658708	standard
1.63339	0.118957	standard
1.64132	0.15788	standard
1.64921	0.152379	standard
1.65705	0.095536	standard
1.66502	0.0279863	standard
1.70404	0.0286527	standard
1.70912	0.0373926	standard
1.71218	0.0826187	standard
1.71712	0.0904962	standard
1.72024	0.103199	standard
1.72523	0.105896	standard
1.72804	0.0911519	standard
1.73302	0.0849416	standard
1.73605	0.0652885	standard
1.74104	0.0575597	standard
1.74414	0.0261329	standard
1.74911	0.0200006	standard
3.97867	0.177397	standard
3.98359	0.204835	standard
3.98592	0.204834	standard
3.99084	0.177365	standard
0.878269	0.511025	standard
0.885937	1.00012	standard
0.89368	0.511657	standard
1.61883	0.019676	standard
1.62647	0.0670913	standard
1.63386	0.120527	standard
1.64136	0.158338	standard
1.64885	0.150916	standard
1.65625	0.0943203	standard
1.66383	0.0277352	standard
1.70513	0.0284208	standard
1.70989	0.0367183	standard
1.71288	0.0819156	standard
1.71758	0.0900999	standard
1.72051	0.103237	standard
1.72523	0.105132	standard
1.72792	0.0921787	standard
1.73259	0.0846913	standard
1.73553	0.0660504	standard
1.74014	0.058356	standard
1.74317	0.0262014	standard
1.74783	0.0202499	standard
3.97897	0.177276	standard
3.98368	0.204194	standard
3.98593	0.204405	standard
3.99054	0.177724	standard
0.878649	0.512455	standard
0.885962	1.00125	standard
0.893283	0.512681	standard
1.62002	0.0199001	standard
1.62727	0.0676468	standard
1.63429	0.119194	standard
1.64142	0.157579	standard
1.64857	0.151746	standard
1.65559	0.0932782	standard
1.66284	0.0275221	standard
1.70622	0.0283479	standard
1.71069	0.0367907	standard
1.71347	0.0815515	standard
1.71798	0.0900397	standard
1.72072	0.103889	standard
1.72523	0.104904	standard
1.72773	0.0913243	standard
1.73227	0.0866094	standard
1.73493	0.0673014	standard
1.73945	0.0589158	standard
1.74227	0.0266117	standard
1.74674	0.0204666	standard
3.97927	0.176311	standard
3.98367	0.20312	standard
3.98583	0.20406	standard
3.99024	0.177841	standard
0.879309	0.513965	standard
0.885974	1.0027	standard
0.89264	0.513622	standard
1.6221	0.0203003	standard
1.62864	0.0683306	standard
1.63504	0.120828	standard
1.64154	0.158366	standard
1.64798	0.147567	standard
1.65442	0.0939194	standard
1.66095	0.0272332	standard
1.7079	0.0280186	standard
1.71196	0.0359973	standard
1.71457	0.0803873	standard
1.71857	0.0888545	standard
1.72112	0.102086	standard
1.7252	0.104242	standard
1.72752	0.0924765	standard
1.73156	0.0868108	standard
1.73405	0.0676732	standard
1.73816	0.0600394	standard
1.74069	0.0272406	standard
1.74476	0.02088	standard
3.97976	0.178343	standard
3.98377	0.204072	standard
3.98574	0.204064	standard
3.98975	0.178003	standard
0.88035	0.509942	standard
0.886024	1.0	standard
0.891598	0.51059	standard
1.62517	0.0206203	standard
1.63073	0.0712435	standard
1.63616	0.1232	standard
1.64164	0.158805	standard
1.64712	0.146455	standard
1.65255	0.0901297	standard
1.65808	0.0264902	standard
1.71058	0.0272411	standard
1.71402	0.0349375	standard
1.71625	0.0785962	standard
1.71965	0.0868838	standard
1.72179	0.100691	standard
1.72524	0.102188	standard
1.72721	0.0930419	standard
1.73064	0.0878537	standard
1.73273	0.0694187	standard
1.73618	0.0612554	standard
1.73833	0.027698	standard
1.74178	0.021264	standard
3.98055	0.177243	standard
3.98396	0.205509	standard
3.98554	0.205506	standard
3.98896	0.177243	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Hydroxybutanoic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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