D-carnitine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01387
	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/p+1
	pKa	3.80
	Note 1	21,22?23,24

Sample description:

Compound	Type	Concentration
D-Carnitine	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	21	22	25	23	24
12	3.216	-12.5	-12.5	0	0	0	0	0	0	0	0	0	0	0
13	0	3.216	-12.5	0	0	0	0	0	0	0	0	0	0	0
14	0	0	3.216	0	0	0	0	0	0	0	0	0	0	0
15	0	0	0	3.216	-12.5	-12.5	0	0	0	0	0	0	0	0
16	0	0	0	0	3.216	-12.5	0	0	0	0	0	0	0	0
17	0	0	0	0	0	3.216	0	0	0	0	0	0	0	0
18	0	0	0	0	0	0	3.216	-12.5	-12.5	0	0	0	0	0
19	0	0	0	0	0	0	0	3.216	-12.5	0	0	0	0	0
20	0	0	0	0	0	0	0	0	3.216	0	0	0	0	0
21	0	0	0	0	0	0	0	0	0	3.427	-13.514	7.982	0	0
22	0	0	0	0	0	0	0	0	0	0	3.414	2.445	0	0
25	0	0	0	0	0	0	0	0	0	0	0	4.557	6.781	7.828
23	0	0	0	0	0	0	0	0	0	0	0	0	2.407	-15.546
24	0	0	0	0	0	0	0	0	0	0	0	0	0	2.441

Spectra

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

PPM	Amplitude	Peak Type
2.37892	0.0116893	standard
2.39282	0.0139569	standard
2.41006	0.0601939	standard
2.42408	0.112726	standard
2.43955	0.0587366	standard
2.45526	0.0134091	standard
2.47069	0.0123374	standard
3.21601	1.0	standard
3.39586	0.00990147	standard
3.41515	0.134562	standard
3.4227	0.0872073	standard
3.42805	0.0779311	standard
3.45527	0.00765324	standard
4.532	0.0109622	standard
4.54589	0.0273252	standard
4.55416	0.0304238	standard
4.55945	0.0303874	standard
4.56783	0.0274271	standard
4.58172	0.0109513	standard
2.33057	0.12368	standard
2.51065	0.147597	standard
3.21611	1.0	standard
3.34183	0.208426	standard
3.47851	0.173176	standard
4.04803	0.00523212	standard
4.26605	0.0175211	standard
4.43952	0.0310841	standard
4.57402	0.0382571	standard
4.70693	0.0220511	standard
4.74492	0.0210361	standard
4.88239	0.00865313	standard
2.36234	0.12743	standard
2.48315	0.142794	standard
3.21603	1.0	standard
3.37458	0.156327	standard
3.46081	0.156953	standard
3.68214	0.00729213	standard
4.21715	0.00253813	standard
4.3576	0.0145961	standard
4.45024	0.0277081	standard
4.47513	0.0293091	standard
4.56445	0.039464	standard
4.65337	0.0233101	standard
4.67965	0.0220191	standard
4.7712	0.00919213	standard
2.37808	0.128378	standard
2.46889	0.139386	standard
2.6628	0.00382313	standard
3.21601	1.0	standard
3.38676	0.14536	standard
3.45121	0.148494	standard
3.61895	0.00639412	standard
4.30106	0.00189813	standard
4.4055	0.0134551	standard
4.47493	0.0266801	standard
4.49413	0.028319	standard
4.56108	0.039716	standard
4.62778	0.0242061	standard
4.64732	0.0226211	standard
4.71645	0.00957012	standard
2.3833	0.128375	standard
2.46406	0.137632	standard
2.63681	0.00353812	standard
3.21601	1.0	standard
3.39064	0.143228	standard
3.44792	0.145429	standard
3.59793	0.00612213	standard
4.32893	0.00174413	standard
4.42187	0.0131201	standard
4.48366	0.0263621	standard
4.50072	0.0280722	standard
4.56013	0.0396071	standard
4.61945	0.0246381	standard
4.63651	0.0228561	standard
4.69835	0.00973	standard
2.38749	0.128164	standard
2.4602	0.135764	standard
2.61638	0.00344212	standard
3.21601	1.0	standard
3.39369	0.141934	standard
3.44526	0.14302	standard
3.58077	0.00592212	standard
4.35184	0.00165613	standard
4.43506	0.0126931	standard
4.4911	0.0259501	standard
4.50593	0.027861	standard
4.55954	0.0395534	standard
4.6129	0.0248303	standard
4.62808	0.0229911	standard
4.68392	0.00985113	standard
2.32552	0.003967	standard
2.36226	0.00734013	standard
2.40632	0.108833	standard
2.44145	0.099481	standard
2.48466	0.00683012	standard
2.52404	0.00474637	standard
3.21601	1.0	standard
3.36543	0.0100241	standard
3.40721	0.13901	standard
3.4329	0.12488	standard
3.50261	0.00531225	standard
4.49512	0.011335	standard
4.53051	0.02669	standard
4.55748	0.0368322	standard
4.58441	0.0259861	standard
4.61968	0.010722	standard
2.35586	0.00643603	standard
2.37952	0.00940362	standard
2.40802	0.0765966	standard
2.41662	0.0806108	standard
2.43114	0.0769611	standard
2.44174	0.0721481	standard
2.46829	0.00874263	standard
2.49383	0.007246	standard
3.21601	1.0	standard
3.38226	0.00878904	standard
3.41164	0.138765	standard
3.42792	0.106912	standard
3.47623	0.00587037	standard
4.51558	0.0111754	standard
4.53895	0.026786	standard
4.55693	0.033854	standard
4.57521	0.026259	standard
4.59852	0.0107778	standard
2.37052	0.00914747	standard
2.38804	0.0117457	standard
2.40943	0.0656122	standard
2.42186	0.0819977	standard
2.42619	0.080972	standard
2.44029	0.063452	standard
2.45993	0.0111352	standard
2.4792	0.00990275	standard
3.21601	1.0	standard
3.39081	0.00913145	standard
3.41386	0.138677	standard
3.42443	0.0935279	standard
3.42866	0.087867	standard
3.4631	0.00658316	standard
4.52577	0.010957	standard
4.54314	0.0269572	standard
4.55486	0.0310766	standard
4.55897	0.0310833	standard
4.57058	0.0269742	standard
4.58795	0.01098	standard
2.37892	0.0116926	standard
2.39283	0.0139608	standard
2.41006	0.0602009	standard
2.42406	0.112573	standard
2.43955	0.0587196	standard
2.45526	0.0134101	standard
2.47069	0.0123396	standard
3.21601	1.0	standard
3.39586	0.00990547	standard
3.41516	0.13472	standard
3.42258	0.0872326	standard
3.42806	0.0775502	standard
3.45527	0.00765124	standard
4.532	0.0109622	standard
4.54589	0.0273202	standard
4.55416	0.0304167	standard
4.55945	0.0303815	standard
4.56783	0.0274221	standard
4.58172	0.0109502	standard
2.38436	0.0139833	standard
2.39587	0.0159957	standard
2.41024	0.0567481	standard
2.42192	0.0659265	standard
2.42629	0.0662293	standard
2.43926	0.0556047	standard
2.45232	0.0155199	standard
2.46515	0.0145144	standard
3.21601	1.0	standard
3.39345	0.005108	standard
3.39923	0.0108308	standard
3.41605	0.126137	standard
3.42141	0.08559	standard
3.42752	0.0714605	standard
3.45014	0.00874652	standard
4.53615	0.0110021	standard
4.54776	0.0279955	standard
4.55413	0.030366	standard
4.55942	0.0304088	standard
4.56587	0.0279619	standard
4.57747	0.011	standard
2.38813	0.0159672	standard
2.39794	0.0177634	standard
2.41034	0.0542283	standard
2.42015	0.0560425	standard
2.42815	0.0562474	standard
2.43917	0.0532585	standard
2.45036	0.0173661	standard
2.46138	0.0163842	standard
3.21601	1.0	standard
3.39664	0.00614605	standard
3.40166	0.0118409	standard
3.41706	0.113965	standard
3.42035	0.0894875	standard
3.42709	0.0672834	standard
3.43632	0.00810708	standard
3.44648	0.00985281	standard
4.53901	0.0110164	standard
4.5447	0.0148081	standard
4.54905	0.0280887	standard
4.55432	0.0305717	standard
4.55931	0.0303056	standard
4.56448	0.028392	standard
4.56898	0.0147003	standard
4.5745	0.0110616	standard
2.38961	0.0168872	standard
2.39873	0.018594	standard
2.41033	0.053286	standard
2.41944	0.054092	standard
2.42886	0.0542253	standard
2.43917	0.0523662	standard
2.44957	0.0182386	standard
2.4599	0.0172473	standard
3.21601	1.0	standard
3.39809	0.00683647	standard
3.40252	0.0123796	standard
3.41783	0.109107	standard
3.42691	0.0658166	standard
3.43561	0.008552	standard
3.445	0.0104238	standard
4.5402	0.0110185	standard
4.54527	0.0143591	standard
4.54965	0.028687	standard
4.55436	0.0306214	standard
4.55921	0.0304757	standard
4.56391	0.0285718	standard
4.56823	0.0144321	standard
4.57332	0.0110285	standard
2.3909	0.0177072	standard
2.39942	0.0193308	standard
2.41033	0.0523407	standard
2.41884	0.0526206	standard
2.42946	0.052687	standard
2.43917	0.051465	standard
2.44888	0.0190142	standard
2.45861	0.0180112	standard
3.21601	1.0	standard
3.39921	0.007415	standard
3.4034	0.0129169	standard
3.4184	0.109138	standard
3.42683	0.064216	standard
3.43491	0.00907105	standard
3.44371	0.0109678	standard
4.54129	0.0110695	standard
4.54592	0.0142664	standard
4.55015	0.0286069	standard
4.55441	0.0307231	standard
4.55911	0.0306258	standard
4.56344	0.0286612	standard
4.56773	0.014213	standard
4.57223	0.0111295	standard
2.39298	0.0191702	standard
2.40051	0.0206595	standard
2.41023	0.0507063	standard
2.41775	0.050477	standard
2.43056	0.0504536	standard
2.43918	0.0499287	standard
2.44779	0.0203925	standard
2.45643	0.0193863	standard
3.21601	1.0	standard
3.40112	0.00868809	standard
3.40477	0.0139583	standard
3.41627	0.0848437	standard
3.41917	0.120255	standard
3.42665	0.0617343	standard
3.43372	0.010141	standard
3.44164	0.0120153	standard
4.54296	0.0111053	standard
4.54692	0.0140045	standard
4.55094	0.0291168	standard
4.55456	0.0305668	standard
4.55896	0.0305679	standard
4.56258	0.0291168	standard
4.56661	0.0140045	standard
4.57056	0.011105	standard
2.39377	0.0197932	standard
2.401	0.0212524	standard
2.41013	0.0499429	standard
2.41735	0.0495861	standard
2.43106	0.0495648	standard
2.43928	0.0492406	standard
2.4474	0.0210103	standard
2.45564	0.0199882	standard
3.21601	1.0	standard
3.40201	0.00949325	standard
3.40525	0.0145181	standard
3.41618	0.0803818	standard
3.41929	0.124125	standard
3.42656	0.0607272	standard
3.43327	0.0106513	standard
3.44074	0.0125263	standard
4.54376	0.0112464	standard
4.54726	0.0138482	standard
4.55129	0.0291189	standard
4.55463	0.0307282	standard
4.55889	0.0307292	standard
4.56223	0.0291189	standard
4.56626	0.0138482	standard
4.56976	0.0112464	standard
2.39456	0.0203992	standard
2.4014	0.0217933	standard
2.41013	0.0492969	standard
2.41695	0.0488634	standard
2.43155	0.048829	standard
2.43928	0.0486545	standard
2.447	0.021578	standard
2.45484	0.0205532	standard
3.21601	1.0	standard
3.40268	0.01014	standard
3.40574	0.0150337	standard
3.41613	0.077052	standard
3.41936	0.123544	standard
3.42646	0.0598365	standard
3.43279	0.0111973	standard
3.44005	0.012997	standard
4.54434	0.0111703	standard
4.54775	0.0138251	standard
4.55159	0.0290517	standard
4.55471	0.0309526	standard
4.55881	0.0309526	standard
4.56194	0.0290517	standard
4.56577	0.0138251	standard
4.56918	0.0111703	standard
2.39585	0.0214662	standard
2.40209	0.0227822	standard
2.41003	0.0481749	standard
2.41616	0.0476489	standard
2.43225	0.0474851	standard
2.43938	0.0475174	standard
2.44641	0.0226026	standard
2.45346	0.0215892	standard
3.21601	1.0	standard
3.40394	0.0115231	standard
3.40662	0.0160977	standard
3.4162	0.0739822	standard
3.41937	0.108018	standard
3.42637	0.0581156	standard
3.43203	0.0123091	standard
3.43867	0.0139519	standard
4.54554	0.0113411	standard
4.54839	0.0136836	standard
4.55211	0.0293338	standard
4.55484	0.0307853	standard
4.55868	0.0307853	standard
4.56141	0.0293329	standard
4.56513	0.0136836	standard
4.56798	0.0113411	standard
2.39783	0.0232303	standard
2.40308	0.0244361	standard
2.40973	0.0462944	standard
2.41497	0.045685	standard
2.43354	0.0455374	standard
2.43948	0.0458083	standard
2.44542	0.0242602	standard
2.45147	0.0232262	standard
3.21601	1.0	standard
3.40568	0.0140155	standard
3.4079	0.0180449	standard
3.41606	0.0681986	standard
3.41836	0.0720793	standard
3.42055	0.0699547	standard
3.42628	0.0554317	standard
3.43098	0.0143892	standard
3.43669	0.0156738	standard
4.54721	0.0113731	standard
4.54955	0.0135224	standard
4.55289	0.02962	standard
4.55503	0.0312352	standard
4.55848	0.0308403	standard
4.56057	0.0296963	standard
4.56399	0.0135594	standard
4.5662	0.011521	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

D-carnitine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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