2-Hydroxyisocaproic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01963
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)
	pKa	4.26StrongestAcidic(HMDB00746)
	pKa	-3.8StrongestBasic(HMDB00746)
	Note 1	higher field

Sample description:

Compound	Type	Concentration
2-Hydroxyisocaproic 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	18	13	14	15	16	17	19
10	0.911	-12.5	-12.5	7.134	0	0	0	0	0	0
11	0	0.911	-12.5	7.134	0	0	0	0	0	0
12	0	0	0.911	7.134	0	0	0	0	0	0
18	0	0	0	1.726	7.134	7.134	7.134	6.064	4.35	0
13	0	0	0	0	0.915	-12.5	-12.5	0	0	0
14	0	0	0	0	0	0.915	-12.5	0	0	0
15	0	0	0	0	0	0	0.915	0	0	0
16	0	0	0	0	0	0	0	1.49	-13.909	3.924
17	0	0	0	0	0	0	0	0	1.518	9.574
19	0	0	0	0	0	0	0	0	0	4.032

Spectra

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

PPM	Amplitude	Peak Type
0.904509	0.971848	standard
0.908544	1.0	standard
0.917858	0.999209	standard
0.921894	0.972674	standard
1.45976	0.0191617	standard
1.46937	0.0360258	standard
1.48123	0.0395295	standard
1.48752	0.139687	standard
1.49686	0.286354	standard
1.50545	0.186078	standard
1.50867	0.176859	standard
1.5136	0.144127	standard
1.52266	0.144535	standard
1.53305	0.0224618	standard
1.54152	0.0309019	standard
1.55046	0.0279478	standard
1.67043	0.00418478	standard
1.68553	0.0204274	standard
1.69511	0.0282126	standard
1.70063	0.0521716	standard
1.71003	0.0652034	standard
1.71243	0.0705951	standard
1.71573	0.0831584	standard
1.72176	0.0651721	standard
1.72502	0.0860505	standard
1.72736	0.0843512	standard
1.73073	0.0667482	standard
1.73678	0.0655408	standard
1.74007	0.0676935	standard
1.74239	0.0634813	standard
1.75183	0.0484681	standard
1.75479	0.032896	standard
1.75726	0.0276802	standard
1.76693	0.01884	standard
1.78203	0.00380565	standard
3.99461	0.00301508	standard
4.01874	0.18533	standard
4.02831	0.189882	standard
4.03607	0.190524	standard
4.04569	0.18526	standard
4.06982	0.00301308	standard
0.829591	0.999621	standard
0.996832	1.0	standard
1.24741	0.0413471	standard
1.3213	0.0971461	standard
1.36104	0.111633	standard
1.467	0.272172	standard
1.55307	0.137784	standard
1.62062	0.346535	standard
1.8099	0.0478062	standard
1.84005	0.0375111	standard
1.9125	0.031243	standard
1.96621	0.0222201	standard
2.00152	0.0257471	standard
2.07264	0.0209891	standard
2.14733	0.00998313	standard
2.18899	0.00835613	standard
2.2599	0.00787412	standard
2.44776	0.00229012	standard
3.70673	0.0108721	standard
3.87317	0.0879433	standard
3.90064	0.0820281	standard
4.03947	0.161732	standard
4.20111	0.102537	standard
4.37108	0.00565913	standard
4.42385	0.00420012	standard
0.857463	0.9998	standard
0.968937	1.0	standard
1.21349	0.0114851	standard
1.40566	0.123219	standard
1.48063	0.27726	standard
1.53067	0.144511	standard
1.58984	0.278817	standard
1.66191	0.106122	standard
1.71854	0.0554131	standard
1.78708	0.0376252	standard
1.85096	0.0305741	standard
1.895	0.0220301	standard
1.95347	0.022217	standard
2.07869	0.00848112	standard
2.20396	0.00221013	standard
3.77696	0.00560412	standard
3.81534	0.00666412	standard
3.9251	0.121018	standard
4.03819	0.177662	standard
4.14499	0.112067	standard
4.26029	0.00590112	standard
4.28539	0.00458212	standard
0.871403	0.999915	standard
0.954999	1.00001	standard
1.297	0.00684113	standard
1.31684	0.00621012	standard
1.42723	0.131348	standard
1.4895	0.293512	standard
1.52226	0.125475	standard
1.57168	0.267285	standard
1.63195	0.0459734	standard
1.67155	0.0970755	standard
1.70248	0.0420971	standard
1.72504	0.048526	standard
1.76493	0.043498	standard
1.82066	0.032714	standard
1.89415	0.02331	standard
1.91077	0.0174471	standard
1.98843	0.00918913	standard
2.08276	0.00224812	standard
3.84262	0.00475513	standard
3.86563	0.00604212	standard
3.95118	0.12471	standard
4.03551	0.187735	standard
4.11685	0.115726	standard
4.20505	0.00582912	standard
0.876049	0.999946	standard
0.950351	1.00001	standard
1.3217	0.00624112	standard
1.33757	0.00629212	standard
1.4348	0.138907	standard
1.49204	0.289929	standard
1.51952	0.127086	standard
1.56457	0.244799	standard
1.67711	0.0892475	standard
1.70907	0.041543	standard
1.72529	0.0499453	standard
1.76012	0.0407642	standard
1.81049	0.0342324	standard
1.87484	0.0241101	standard
1.89123	0.0175761	standard
1.95862	0.009503	standard
2.04249	0.00226513	standard
3.86464	0.00479512	standard
3.88259	0.00597913	standard
3.95977	0.123151	standard
4.0348	0.184239	standard
4.1075	0.117513	standard
4.1867	0.00581613	standard
0.879766	0.999953	standard
0.946634	1.0	standard
1.22797	0.00321813	standard
1.26159	0.00317912	standard
1.34005	0.00554913	standard
1.35651	0.00557213	standard
1.44182	0.145209	standard
1.49368	0.289069	standard
1.51868	0.128533	standard
1.55913	0.231758	standard
1.60476	0.0446734	standard
1.65135	0.045417	standard
1.68085	0.0823469	standard
1.7081	0.041946	standard
1.72534	0.048418	standard
1.75571	0.0409351	standard
1.80169	0.0349891	standard
1.85937	0.0244662	standard
1.87501	0.017791	standard
1.93487	0.00966138	standard
2.01035	0.00226212	standard
3.88289	0.00482412	standard
3.89628	0.00598012	standard
3.96674	0.127014	standard
4.03453	0.181432	standard
4.09996	0.120228	standard
4.17192	0.00586125	standard
0.896524	0.999992	standard
0.929875	1.0	standard
1.35225	0.00110213	standard
1.38696	0.00174713	standard
1.40333	0.00312313	standard
1.42975	0.011406	standard
1.47336	0.169307	standard
1.49924	0.326933	standard
1.51433	0.128406	standard
1.5291	0.148463	standard
1.53625	0.143404	standard
1.56624	0.009958	standard
1.57502	0.00949813	standard
1.58386	0.0135544	standard
1.6064	0.0125791	standard
1.62584	0.0164332	standard
1.6552	0.023905	standard
1.66366	0.0383793	standard
1.69222	0.051265	standard
1.70144	0.0688461	standard
1.71616	0.0434619	standard
1.72563	0.061403	standard
1.73896	0.046624	standard
1.7539	0.0366891	standard
1.7634	0.0466713	standard
1.79145	0.0314618	standard
1.80029	0.0222022	standard
1.82919	0.01233	standard
1.86693	0.00262125	standard
3.95916	0.00557213	standard
3.99881	0.135865	standard
4.02787	0.150713	standard
4.03694	0.151612	standard
4.06602	0.135838	standard
4.10596	0.00562825	standard
0.901224	0.994227	standard
0.903122	0.999836	standard
0.923274	1.00003	standard
0.925167	0.994076	standard
1.4348	0.00681038	standard
1.45236	0.0204865	standard
1.48144	0.150421	standard
1.48593	0.156449	standard
1.50017	0.306481	standard
1.51422	0.161437	standard
1.51771	0.167942	standard
1.52857	0.135067	standard
1.54755	0.0111493	standard
1.55992	0.0181803	standard
1.57495	0.0154266	standard
1.63368	0.00402402	standard
1.65886	0.0176239	standard
1.67849	0.0280196	standard
1.68403	0.0443046	standard
1.70316	0.0605675	standard
1.7092	0.0744684	standard
1.71911	0.0527081	standard
1.7253	0.0736329	standard
1.72779	0.0723572	standard
1.73421	0.05543	standard
1.7442	0.0493782	standard
1.75041	0.0567288	standard
1.76928	0.039003	standard
1.77504	0.0268911	standard
1.79444	0.015236	standard
1.8196	0.00314522	standard
3.97963	0.00506804	standard
4.00981	0.157681	standard
4.02773	0.164592	standard
4.0368	0.165779	standard
4.05471	0.15768	standard
4.08491	0.00508413	standard
0.90306	0.982986	standard
0.906664	0.999743	standard
0.919737	1.00001	standard
0.923341	0.982717	standard
1.45065	0.0127592	standard
1.46328	0.0290043	standard
1.47829	0.0363678	standard
1.48538	0.143272	standard
1.49238	0.16588	standard
1.49916	0.245215	standard
1.50357	0.194245	standard
1.51297	0.23743	standard
1.5248	0.139335	standard
1.53843	0.0164863	standard
1.54827	0.0249469	standard
1.55948	0.0217954	standard
1.65663	0.00407028	standard
1.67549	0.019358	standard
1.69045	0.0314257	standard
1.69437	0.0492034	standard
1.7064	0.0625673	standard
1.70892	0.0671088	standard
1.71324	0.079955	standard
1.72075	0.0603152	standard
1.72506	0.081649	standard
1.72754	0.0802891	standard
1.73199	0.0623722	standard
1.73954	0.059141	standard
1.74388	0.0636324	standard
1.74632	0.0606404	standard
1.75835	0.0448011	standard
1.76233	0.030563	standard
1.77722	0.0174481	standard
1.79608	0.00355113	standard
3.98922	0.00419062	standard
4.01537	0.174981	standard
4.02797	0.180548	standard
4.03645	0.18054	standard
4.04906	0.174981	standard
4.07521	0.00418875	standard
0.904511	0.971911	standard
0.908546	1.00001	standard
0.917856	0.999289	standard
0.921892	0.972659	standard
1.45976	0.0191708	standard
1.46937	0.0360359	standard
1.48123	0.0395326	standard
1.48752	0.139685	standard
1.49686	0.286334	standard
1.50545	0.186057	standard
1.50867	0.176838	standard
1.5136	0.144123	standard
1.52266	0.144542	standard
1.53305	0.0224931	standard
1.54142	0.0309453	standard
1.55046	0.0279368	standard
1.67045	0.00418424	standard
1.68554	0.0204294	standard
1.69512	0.0282171	standard
1.70064	0.0521791	standard
1.71004	0.0652126	standard
1.71244	0.0706213	standard
1.71573	0.0831753	standard
1.72177	0.0651991	standard
1.72502	0.0860667	standard
1.72736	0.0843678	standard
1.73072	0.0667747	standard
1.73678	0.0655614	standard
1.74006	0.0677138	standard
1.74239	0.0634898	standard
1.75183	0.0484768	standard
1.75478	0.0329164	standard
1.75726	0.0276844	standard
1.76692	0.0188433	standard
1.78201	0.00380613	standard
3.99461	0.00301408	standard
4.01874	0.185344	standard
4.02831	0.189893	standard
4.03607	0.190535	standard
4.04569	0.185274	standard
4.06982	0.00301108	standard
0.905539	0.960867	standard
0.909746	1.00007	standard
0.916656	0.999986	standard
0.920863	0.960954	standard
1.4656	0.0252497	standard
1.47337	0.0418298	standard
1.48322	0.0442401	standard
1.48879	0.136842	standard
1.49865	0.29331	standard
1.50638	0.270192	standard
1.51386	0.132447	standard
1.52139	0.14829	standard
1.5297	0.0288576	standard
1.53707	0.0361996	standard
1.54451	0.0334228	standard
1.6797	0.00426331	standard
1.69227	0.0210511	standard
1.70016	0.0289804	standard
1.70485	0.0538825	standard
1.71262	0.0671441	standard
1.71472	0.072916	standard
1.71743	0.0847597	standard
1.72247	0.0681144	standard
1.72512	0.0890646	standard
1.72717	0.0873799	standard
1.72992	0.0693025	standard
1.73497	0.0696562	standard
1.73765	0.070458	standard
1.7397	0.0656574	standard
1.74752	0.0507178	standard
1.74988	0.0343813	standard
1.75214	0.0285367	standard
1.76009	0.0196968	standard
1.77267	0.00396027	standard
4.02092	0.191316	standard
4.02865	0.195773	standard
4.03573	0.196452	standard
4.04341	0.191404	standard
0.906295	0.946969	standard
0.910586	1.00045	standard
0.915816	1.00039	standard
0.920107	0.947036	standard
1.46966	0.0306863	standard
1.47611	0.0468549	standard
1.47777	0.040534	standard
1.48458	0.047902	standard
1.48948	0.133178	standard
1.49607	0.166016	standard
1.49782	0.185632	standard
1.50117	0.166914	standard
1.50434	0.163072	standard
1.50757	0.158326	standard
1.51407	0.128088	standard
1.5205	0.151589	standard
1.52743	0.0345004	standard
1.5339	0.0410739	standard
1.54025	0.0379221	standard
1.68629	0.00429158	standard
1.69707	0.0213373	standard
1.70375	0.0291056	standard
1.70785	0.0547587	standard
1.71446	0.0675642	standard
1.7164	0.0741242	standard
1.71862	0.0854746	standard
1.72296	0.0698484	standard
1.72518	0.0907567	standard
1.72707	0.0888148	standard
1.72932	0.0710442	standard
1.73367	0.0720982	standard
1.73591	0.0715415	standard
1.73781	0.0663164	standard
1.74442	0.0519307	standard
1.74851	0.0286786	standard
1.7552	0.0201593	standard
1.76598	0.00404347	standard
4.0225	0.194112	standard
4.02889	0.198612	standard
4.03544	0.1986	standard
4.04183	0.194112	standard
0.906601	0.938054	standard
0.910919	0.999881	standard
0.915483	1.0	standard
0.919801	0.937925	standard
1.47124	0.033128	standard
1.4772	0.0491771	standard
1.47883	0.0432498	standard
1.48506	0.0491852	standard
1.48978	0.131563	standard
1.49583	0.159643	standard
1.4975	0.174373	standard
1.5024	0.188554	standard
1.50317	0.187404	standard
1.508	0.147636	standard
1.51417	0.126065	standard
1.5202	0.152512	standard
1.52654	0.0370297	standard
1.53271	0.0429136	standard
1.53866	0.0398452	standard
1.68894	0.00429011	standard
1.699	0.0213544	standard
1.70515	0.0289071	standard
1.70907	0.0547463	standard
1.71515	0.0673419	standard
1.71702	0.0736157	standard
1.71912	0.0849545	standard
1.72319	0.0706242	standard
1.72516	0.0897722	standard
1.72698	0.0873747	standard
1.72912	0.0705085	standard
1.73317	0.07322	standard
1.73517	0.0720602	standard
1.73701	0.0661281	standard
1.7432	0.0523584	standard
1.747	0.0286301	standard
1.75326	0.0202723	standard
1.76332	0.00405316	standard
4.0232	0.194463	standard
4.02909	0.198991	standard
4.03524	0.19898	standard
4.04113	0.194462	standard
0.906871	0.927949	standard
0.911211	1.00002	standard
0.915191	0.999714	standard
0.919531	0.928284	standard
1.47253	0.0353013	standard
1.47807	0.0505291	standard
1.47978	0.0448333	standard
1.48555	0.0506147	standard
1.48998	0.129557	standard
1.49557	0.152106	standard
1.49731	0.165016	standard
1.50286	0.248249	standard
1.50841	0.140801	standard
1.51427	0.12362	standard
1.51989	0.153509	standard
1.52585	0.03926	standard
1.53162	0.0445947	standard
1.53717	0.0415744	standard
1.69123	0.00426939	standard
1.70066	0.0213106	standard
1.70644	0.0288017	standard
1.7101	0.0547469	standard
1.71582	0.0670013	standard
1.71761	0.0738455	standard
1.71952	0.0848513	standard
1.72329	0.0699667	standard
1.7252	0.0892315	standard
1.72695	0.0874028	standard
1.72889	0.0709739	standard
1.73266	0.0731119	standard
1.73459	0.0715332	standard
1.73635	0.0659073	standard
1.74207	0.052271	standard
1.74572	0.0284247	standard
1.7515	0.0202814	standard
1.76093	0.00405849	standard
4.02369	0.19393	standard
4.02919	0.198158	standard
4.03514	0.198147	standard
4.04064	0.193929	standard
0.907324	0.903127	standard
0.911699	1.00011	standard
0.914703	0.999582	standard
0.919077	0.903728	standard
1.47481	0.0389476	standard
1.47964	0.0531303	standard
1.48133	0.0481972	standard
1.48623	0.0527004	standard
1.49027	0.124569	standard
1.49513	0.142407	standard
1.49683	0.152555	standard
1.50171	0.137717	standard
1.50422	0.137217	standard
1.50921	0.131843	standard
1.51447	0.119287	standard
1.51949	0.153056	standard
1.52466	0.0430265	standard
1.52994	0.0470903	standard
1.53479	0.0443088	standard
1.69508	0.00419227	standard
1.70346	0.0209816	standard
1.70855	0.0280666	standard
1.71184	0.0539587	standard
1.71689	0.0654677	standard
1.71857	0.0724907	standard
1.72022	0.0823995	standard
1.72367	0.0702027	standard
1.72523	0.0878706	standard
1.72688	0.0860267	standard
1.72854	0.0704012	standard
1.73197	0.0751155	standard
1.73356	0.0714116	standard
1.73523	0.0647615	standard
1.74033	0.0519841	standard
1.74356	0.0278596	standard
1.74871	0.0200999	standard
1.75709	0.00400823	standard
4.02469	0.191219	standard
4.02944	0.195591	standard
4.03489	0.195582	standard
4.03964	0.191219	standard
0.907516	0.887832	standard
0.911908	1.00001	standard
0.914494	1.0	standard
0.918886	0.887841	standard
1.4757	0.0403447	standard
1.48022	0.0535708	standard
1.48194	0.0485688	standard
1.48652	0.0534834	standard
1.49037	0.121851	standard
1.49493	0.139355	standard
1.49654	0.148101	standard
1.50118	0.126614	standard
1.50484	0.126337	standard
1.50951	0.127946	standard
1.51457	0.1167	standard
1.51929	0.151459	standard
1.52417	0.0444301	standard
1.52925	0.0479572	standard
1.5338	0.045302	standard
1.6967	0.00413443	standard
1.70464	0.0207223	standard
1.70948	0.0277453	standard
1.71258	0.0533399	standard
1.71738	0.064457	standard
1.71896	0.0713455	standard
1.72052	0.0805556	standard
1.72366	0.0680466	standard
1.72529	0.0864174	standard
1.72683	0.0857854	standard
1.7284	0.0699993	standard
1.73155	0.0735977	standard
1.73319	0.0696224	standard
1.73474	0.063816	standard
1.73948	0.0511776	standard
1.74264	0.0273651	standard
1.74742	0.0198761	standard
1.75536	0.00397441	standard
4.02508	0.188891	standard
4.02953	0.193095	standard
4.0348	0.193068	standard
4.03925	0.18889	standard
0.907689	0.869219	standard
0.9121	0.99971	standard
0.914302	1.00007	standard
0.918713	0.868783	standard
1.47659	0.0414582	standard
1.48081	0.0544172	standard
1.48245	0.0498164	standard
1.48682	0.0538937	standard
1.49047	0.118674	standard
1.49471	0.133725	standard
1.49635	0.141978	standard
1.50068	0.119938	standard
1.50534	0.119273	standard
1.50981	0.123289	standard
1.51467	0.113855	standard
1.5191	0.149183	standard
1.52367	0.0455373	standard
1.52855	0.0483702	standard
1.53301	0.0457874	standard
1.69819	0.00406235	standard
1.70574	0.020332	standard
1.71025	0.0270247	standard
1.71328	0.0522158	standard
1.71776	0.0631842	standard
1.7193	0.0695124	standard
1.72082	0.0785572	standard
1.7239	0.0687118	standard
1.72527	0.0855997	standard
1.72679	0.0847617	standard
1.72831	0.0683143	standard
1.73137	0.0735917	standard
1.73276	0.0695552	standard
1.7343	0.062546	standard
1.73889	0.0506976	standard
1.7418	0.026926	standard
1.74643	0.0195799	standard
1.75397	0.00389723	standard
4.02538	0.185299	standard
4.02963	0.189386	standard
4.0347	0.189657	standard
4.03885	0.185661	standard
0.907988	0.819395	standard
0.912448	1.00111	standard
0.913954	1.00078	standard
0.918413	0.819849	standard
1.47798	0.042203	standard
1.48179	0.0539849	standard
1.48336	0.0503236	standard
1.48721	0.052841	standard
1.49057	0.110384	standard
1.49451	0.125093	standard
1.49596	0.131803	standard
1.49988	0.109158	standard
1.50634	0.109629	standard
1.5104	0.113739	standard
1.51487	0.107378	standard
1.51888	0.143573	standard
1.52298	0.0458603	standard
1.52746	0.0481791	standard
1.53142	0.045269	standard
1.70065	0.00382941	standard
1.70751	0.0192164	standard
1.71174	0.0261568	standard
1.71437	0.0495204	standard
1.71855	0.0608368	standard
1.71989	0.0672982	standard
1.72121	0.0746825	standard
1.72406	0.0651118	standard
1.72538	0.0820567	standard
1.72669	0.0820543	standard
1.72801	0.0657447	standard
1.73086	0.071916	standard
1.73219	0.0667036	standard
1.73351	0.0606088	standard
1.7377	0.0486224	standard
1.74032	0.026047	standard
1.74456	0.0188412	standard
1.75141	0.00375342	standard
4.02607	0.17528	standard
4.02983	0.179066	standard
4.0345	0.179045	standard
4.03826	0.175279	standard
0.908452	0.635558	standard
0.913201	1.0	standard
0.91795	0.63527	standard
1.48006	0.0376764	standard
1.48327	0.0464738	standard
1.48467	0.0439789	standard
1.4879	0.044763	standard
1.49077	0.0848048	standard
1.49399	0.0951304	standard
1.49528	0.0986141	standard
1.49849	0.082787	standard
1.50793	0.0825571	standard
1.51129	0.0852791	standard
1.51507	0.0827266	standard
1.51846	0.114667	standard
1.52199	0.0401194	standard
1.52578	0.041114	standard
1.52914	0.0389394	standard
1.70452	0.00296233	standard
1.71032	0.0149113	standard
1.71387	0.019955	standard
1.71612	0.0385454	standard
1.71963	0.0464126	standard
1.72086	0.0518725	standard
1.72191	0.0570575	standard
1.7243	0.0508329	standard
1.72541	0.0628116	standard
1.72661	0.0630596	standard
1.72765	0.0516341	standard
1.73005	0.0564513	standard
1.73117	0.0513043	standard
1.73238	0.0463314	standard
1.73584	0.0382479	standard
1.73815	0.0198093	standard
1.74165	0.0148357	standard
1.74745	0.00295238	standard
4.02696	0.136434	standard
4.03013	0.13925	standard
4.0342	0.139249	standard
4.03737	0.136434	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Hydroxyisocaproic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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