L-carnitine

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.02189
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
	pKa	3.8
	Note 1	21,22?23,24

Sample description:

Compound	Type	Concentration
Levocarnitine	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	12	13	14	15	16	17	18	19	20	23	24	25	21	22
12	3.215	-12.5	-12.5	0	0	0	0	0	0	0	0	0	0	0
13	0	3.215	-12.5	0	0	0	0	0	0	0	0	0	0	0
14	0	0	3.215	0	0	0	0	0	0	0	0	0	0	0
15	0	0	0	3.215	-12.5	-12.5	0	0	0	0	0	0	0	0
16	0	0	0	0	3.215	-12.5	0	0	0	0	0	0	0	0
17	0	0	0	0	0	3.215	0	0	0	0	0	0	0	0
18	0	0	0	0	0	0	3.215	-12.5	-12.5	0	0	0	0	0
19	0	0	0	0	0	0	0	3.215	-12.5	0	0	0	0	0
20	0	0	0	0	0	0	0	0	3.215	0	0	0	0	0
23	0	0	0	0	0	0	0	0	0	3.412	-13.979	3.293	0	0
24	0	0	0	0	0	0	0	0	0	0	3.427	8.087	0	0
25	0	0	0	0	0	0	0	0	0	0	0	4.555	5.238	5.916
21	0	0	0	0	0	0	0	0	0	0	0	0	2.406	-14.997
22	0	0	0	0	0	0	0	0	0	0	0	0	0	2.444

Spectra

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

PPM	Amplitude	Peak Type
2.37249	0.00937378	standard
2.38584	0.0105704	standard
2.40998	0.052175	standard
2.42451	0.0858201	standard
2.44013	0.0511957	standard
2.46305	0.0101541	standard
2.47763	0.00973948	standard
3.21502	1.0	standard
3.37699	0.00271	standard
3.38862	0.00688116	standard
3.41194	0.110793	standard
3.42351	0.070835	standard
3.42869	0.0672642	standard
3.46391	0.00522656	standard
4.52712	0.00899378	standard
4.54095	0.0249771	standard
4.55512	0.034166	standard
4.5693	0.0249771	standard
4.58313	0.00899367	standard
2.35393	0.109376	standard
2.49121	0.124275	standard
3.21506	1.0	standard
3.33796	0.153291	standard
3.48363	0.140083	standard
3.82596	0.00526512	standard
4.07819	0.00302813	standard
4.29302	0.0134821	standard
4.43079	0.0344131	standard
4.56975	0.0413151	standard
4.70911	0.0246061	standard
4.84777	0.00690212	standard
2.37776	0.110947	standard
2.46984	0.120737	standard
3.21503	1.0	standard
3.3693	0.122367	standard
3.46373	0.129551	standard
3.69453	0.00426113	standard
4.23639	0.00158213	standard
4.37565	0.0115701	standard
4.46839	0.0334981	standard
4.56162	0.0429293	standard
4.65486	0.0265391	standard
4.74765	0.007445	standard
2.38965	0.11047	standard
2.45884	0.117035	standard
2.64742	0.00268112	standard
3.21502	1.0	standard
3.38235	0.116683	standard
3.45308	0.123464	standard
3.62758	0.00382713	standard
4.31534	0.00123812	standard
4.41889	0.0107541	standard
4.48865	0.032459	standard
4.55872	0.0432011	standard
4.62877	0.0274752	standard
4.6985	0.00777613	standard
2.39362	0.10989	standard
2.45511	0.114849	standard
2.62342	0.00258712	standard
3.21502	1.0	standard
3.38659	0.115674	standard
3.44947	0.121049	standard
3.60527	0.00371812	standard
4.34133	0.00116513	standard
4.43357	0.0105041	standard
4.49561	0.031796	standard
4.55795	0.0431795	standard
4.62024	0.0278614	standard
4.68233	0.00789413	standard
2.24602	0.00204112	standard
2.30533	0.00375812	standard
2.39675	0.108805	standard
2.45214	0.112015	standard
2.60408	0.00266413	standard
3.21502	1.0	standard
3.38993	0.114953	standard
3.44654	0.118737	standard
3.58721	0.00361813	standard
4.36265	0.00107513	standard
4.44542	0.010285	standard
4.50124	0.0312751	standard
4.55736	0.0430126	standard
4.61347	0.0284281	standard
4.66924	0.00799012	standard
2.33171	0.00402925	standard
2.35909	0.00561025	standard
2.40806	0.0764893	standard
2.41408	0.0788931	standard
2.43425	0.0747547	standard
2.44258	0.0714808	standard
2.48962	0.00521625	standard
2.51848	0.00448825	standard
3.21502	1.0	standard
3.36196	0.00654912	standard
3.40472	0.114903	standard
3.43296	0.10104	standard
3.50499	0.00368812	standard
4.49956	0.00925004	standard
4.52744	0.0287611	standard
4.55556	0.0404172	standard
4.58374	0.0279431	standard
4.61156	0.008721	standard
2.35933	0.00671102	standard
2.37727	0.00810216	standard
2.4094	0.0584388	standard
2.42267	0.0765991	standard
2.42612	0.0760468	standard
2.44083	0.0567993	standard
2.47161	0.00765902	standard
2.49088	0.00715225	standard
3.21502	1.0	standard
3.37972	0.00621725	standard
3.40956	0.114076	standard
3.42691	0.0823163	standard
3.42955	0.081129	standard
3.47754	0.00441712	standard
4.51794	0.00916906	standard
4.53641	0.0268337	standard
4.55522	0.0371721	standard
4.57408	0.026253	standard
4.5926	0.00880608	standard
2.37249	0.00937065	standard
2.38584	0.0105684	standard
2.40998	0.0521813	standard
2.42451	0.0858351	standard
2.44013	0.0512007	standard
2.46315	0.0101461	standard
2.47763	0.00974148	standard
3.21502	1.0	standard
3.37699	0.002715	standard
3.38852	0.00686316	standard
3.41194	0.1108	standard
3.42351	0.070847	standard
3.42869	0.067275	standard
3.4639	0.00522635	standard
4.52712	0.00899478	standard
4.54095	0.0249811	standard
4.55512	0.034171	standard
4.5693	0.0249811	standard
4.58312	0.00899457	standard
2.38011	0.0117698	standard
2.39068	0.012806	standard
2.41005	0.048776	standard
2.42068	0.0520265	standard
2.42832	0.0520743	standard
2.44005	0.0479367	standard
2.45831	0.0124253	standard
2.47	0.0120406	standard
3.21502	1.0	standard
3.3848	0.00342022	standard
3.39376	0.00774513	standard
3.41347	0.101124	standard
3.42161	0.0665333	standard
3.42773	0.0607076	standard
3.44154	0.00497204	standard
3.4558	0.00630024	standard
4.53264	0.00893801	standard
4.54377	0.02367	standard
4.55508	0.031777	standard
4.56638	0.02367	standard
4.57751	0.00893782	standard
2.38496	0.0137796	standard
2.39375	0.014686	standard
2.40995	0.0462599	standard
2.41874	0.0468682	standard
2.43036	0.0468102	standard
2.44016	0.0455242	standard
2.45535	0.0143441	standard
2.46515	0.0139615	standard
3.21502	1.0	standard
3.38995	0.00437867	standard
3.39718	0.00871228	standard
3.41509	0.0851415	standard
3.42031	0.0656332	standard
3.42711	0.056492	standard
3.43858	0.005794	standard
3.45046	0.00738807	standard
4.53639	0.00898625	standard
4.54559	0.0225725	standard
4.55502	0.030061	standard
4.56444	0.0227181	standard
4.57376	0.00895414	standard
2.38833	0.0154598	standard
2.39583	0.0162662	standard
2.40974	0.044331	standard
2.41725	0.0443417	standard
2.43195	0.0442458	standard
2.44026	0.0437078	standard
2.45337	0.015958	standard
2.46168	0.0155826	standard
3.21502	1.0	standard
3.39356	0.00547214	standard
3.39963	0.00971313	standard
3.41377	0.0703594	standard
3.41657	0.0785558	standard
3.41924	0.0694693	standard
3.42675	0.0535528	standard
3.43644	0.00676234	standard
3.4467	0.00846296	standard
4.53906	0.009024	standard
4.54694	0.0218598	standard
4.55503	0.028738	standard
4.56311	0.0218598	standard
4.57099	0.009024	standard
2.38961	0.0161899	standard
2.39663	0.0169632	standard
2.40954	0.0435128	standard
2.41655	0.0434012	standard
2.43255	0.0432631	standard
2.44036	0.0429005	standard
2.45257	0.016654	standard
2.46039	0.0162717	standard
3.21502	1.0	standard
3.39504	0.00608	standard
3.40052	0.0102092	standard
3.41376	0.0658712	standard
3.41732	0.0811648	standard
3.42656	0.0524507	standard
3.43547	0.0073039	standard
3.44521	0.00898186	standard
4.54015	0.00905501	standard
4.54741	0.0215009	standard
4.55493	0.0282151	standard
4.56249	0.0215172	standard
4.56991	0.00903504	standard
2.3907	0.0168437	standard
2.39732	0.0175813	standard
2.40944	0.0427534	standard
2.41606	0.0425723	standard
2.43314	0.0424453	standard
2.44046	0.0422034	standard
2.45188	0.017305	standard
2.4592	0.0169147	standard
3.21502	1.0	standard
3.39622	0.00663754	standard
3.4014	0.0107027	standard
3.41381	0.0629332	standard
3.41797	0.0885739	standard
3.42646	0.0514308	standard
3.43481	0.00781008	standard
3.44393	0.00949678	standard
4.54103	0.00904723	standard
4.54793	0.0211635	standard
4.55493	0.0276501	standard
4.56205	0.0213626	standard
4.56902	0.00903423	standard
2.39258	0.018028	standard
2.39841	0.0186995	standard
2.40924	0.0415203	standard
2.41507	0.0412649	standard
2.43423	0.0411118	standard
2.44066	0.0410223	standard
2.45089	0.0184431	standard
2.45732	0.0180558	standard
3.21502	1.0	standard
3.39828	0.0078697	standard
3.40268	0.011685	standard
3.41386	0.0590095	standard
3.41813	0.101065	standard
3.42627	0.0496794	standard
3.43355	0.00888888	standard
3.44175	0.0104807	standard
4.54261	0.00907096	standard
4.54879	0.020854	standard
4.55503	0.026994	standard
4.56126	0.020854	standard
4.56744	0.00907096	standard
2.39328	0.0185341	standard
2.39881	0.0191755	standard
2.40914	0.0409592	standard
2.41467	0.0406899	standard
2.43463	0.0405117	standard
2.44076	0.0404751	standard
2.45039	0.0189191	standard
2.45663	0.0185147	standard
3.21502	1.0	standard
3.39917	0.00847545	standard
3.40327	0.012174	standard
3.41384	0.0573223	standard
3.4182	0.0964857	standard
3.42617	0.0489674	standard
3.43307	0.00940106	standard
3.44085	0.0109497	standard
4.5432	0.00904581	standard
4.54907	0.02063	standard
4.55081	0.0183693	standard
4.55504	0.0264878	standard
4.56092	0.020865	standard
4.56675	0.0090934	standard
2.39397	0.0190141	standard
2.3992	0.0196307	standard
2.40904	0.0404692	standard
2.41427	0.0401891	standard
2.43503	0.0399817	standard
2.44086	0.039988	standard
2.45	0.0193771	standard
2.45593	0.0189667	standard
3.21502	1.0	standard
3.39986	0.00903596	standard
3.40377	0.0126281	standard
3.41384	0.0560587	standard
3.41821	0.0873807	standard
3.42608	0.0482896	standard
3.43258	0.00992509	standard
3.44006	0.0113986	standard
4.54379	0.00907338	standard
4.54939	0.0204057	standard
4.55104	0.0184293	standard
4.55505	0.0262437	standard
4.55873	0.0184181	standard
4.56062	0.0205117	standard
4.56616	0.00911984	standard
2.39516	0.0198633	standard
2.3999	0.0204428	standard
2.40884	0.0395971	standard
2.41358	0.0393031	standard
2.43572	0.0390447	standard
2.44106	0.0391128	standard
2.4494	0.0201991	standard
2.45474	0.0197918	standard
3.21502	1.0	standard
3.40114	0.0101579	standard
3.40466	0.0135174	standard
3.41382	0.0538831	standard
3.41749	0.0622002	standard
3.41909	0.0627604	standard
3.42598	0.0471027	standard
3.4319	0.0109112	standard
3.43868	0.0122696	standard
4.54478	0.0090717	standard
4.54987	0.020578	standard
4.55176	0.018488	standard
4.55372	0.0234074	standard
4.55504	0.0257342	standard
4.55637	0.023893	standard
4.56012	0.0201436	standard
4.56517	0.00912755	standard
2.39694	0.0212477	standard
2.40089	0.0217702	standard
2.40844	0.0381606	standard
2.41249	0.0378548	standard
2.43691	0.0376549	standard
2.44136	0.0378019	standard
2.44841	0.0215052	standard
2.45296	0.0210858	standard
3.21502	1.0	standard
3.40302	0.0122953	standard
3.40584	0.0151604	standard
3.41382	0.0511249	standard
3.41665	0.0510712	standard
3.42002	0.0507677	standard
3.42588	0.0451007	standard
3.43072	0.0128276	standard
3.43669	0.0137955	standard
4.54636	0.00913908	standard
4.55068	0.0200094	standard
4.55362	0.0230732	standard
4.55506	0.0251363	standard
4.55627	0.0235423	standard
4.55927	0.0200377	standard
4.56359	0.00914319	standard

View GSD Peaks

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

L-carnitine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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