Acetyl-L-carnitine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01866
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1
	pKa	4.09StrongestAcidic(HMDB00201)
	pKa	-7StrongestBasic(HMDB00201)
	Note 1	27-30 assigned using qm

Sample description:

Compound	Type	Concentration
Acetyl-L-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

	15	16	17	31	27	28	29	30	18	19	20	21	22	23	24	25	26
15	2.129	-14.9	-14.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0
16	0	2.129	-14.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0
17	0	0	2.129	0	0	0	0	0	0	0	0	0	0	0	0	0	0
31	0	0	0	5.598	7.778	5.581	1.368	8.823	0	0	0	0	0	0	0	0	0
27	0	0	0	0	2.496	-15.686	0	0	0	0	0	0	0	0	0	0	0
28	0	0	0	0	0	2.63	0	0	0	0	0	0	0	0	0	0	0
29	0	0	0	0	0	0	3.6	-14.992	0	0	0	0	0	0	0	0	0
30	0	0	0	0	0	0	0	3.844	0	0	0	0	0	0	0	0	0
18	0	0	0	0	0	0	0	0	3.183	-12.5	-12.5	0	0	0	0	0	0
19	0	0	0	0	0	0	0	0	0	3.183	-12.5	0	0	0	0	0	0
20	0	0	0	0	0	0	0	0	0	0	3.183	0	0	0	0	0	0
21	0	0	0	0	0	0	0	0	0	0	0	3.183	-12.5	-12.5	0	0	0
22	0	0	0	0	0	0	0	0	0	0	0	0	3.183	-12.5	0	0	0
23	0	0	0	0	0	0	0	0	0	0	0	0	0	3.183	0	0	0
24	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.183	-12.5	-12.5
25	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.183	-12.5
26	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.183

Spectra

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

PPM	Amplitude	Peak Type
2.12873	0.384006	standard
2.47033	0.0221511	standard
2.4859	0.0224441	standard
2.50177	0.035019	standard
2.51724	0.0349152	standard
2.61059	0.0352341	standard
2.62178	0.0355707	standard
2.64193	0.0227422	standard
2.65312	0.0223008	standard
3.18298	1.0	standard
3.58275	0.0333596	standard
3.58476	0.0335114	standard
3.61283	0.0431941	standard
3.61465	0.0430612	standard
3.82135	0.0318091	standard
3.839	0.0321881	standard
3.85129	0.0255804	standard
3.86895	0.0250361	standard
5.57513	0.0105266	standard
5.57696	0.0107984	standard
5.59241	0.022527	standard
5.60393	0.022544	standard
5.61927	0.0108094	standard
5.62111	0.0105346	standard
2.12873	0.384881	standard
2.46403	0.0726191	standard
2.49145	0.073556	standard
2.64346	0.114958	standard
2.89579	0.0114181	standard
3.18298	1.0	standard
3.66438	0.0865081	standard
3.71606	0.0703483	standard
3.84396	0.057971	standard
4.0398	0.00379012	standard
4.21764	0.0101921	standard
4.99487	0.00104013	standard
5.17112	0.00150313	standard
5.31861	0.0110411	standard
5.39717	0.0112561	standard
5.49139	0.0226571	standard
5.56826	0.0217341	standard
5.65098	0.0208451	standard
5.72805	0.0190991	standard
5.82297	0.00841013	standard
5.90153	0.00702012	standard
6.04525	0.000886125	standard
2.12873	0.384334	standard
2.34471	0.00616113	standard
2.48533	0.0593401	standard
2.52751	0.0617074	standard
2.60934	0.0797652	standard
2.62478	0.078937	standard
2.78926	0.00726012	standard
2.89132	0.00662813	standard
3.18298	1.0	standard
3.39946	0.0136061	standard
3.44082	0.0160111	standard
3.6498	0.0604292	standard
3.69811	0.0828413	standard
3.83432	0.050842	standard
3.95649	0.00643112	standard
4.08384	0.0125881	standard
5.14345	0.000522125	standard
5.26267	0.000781125	standard
5.40857	0.0102041	standard
5.45003	0.0106361	standard
5.53365	0.0228051	standard
5.57104	0.0206081	standard
5.63512	0.0197381	standard
5.67261	0.0207611	standard
5.75672	0.00868612	standard
5.79808	0.00769513	standard
2.12873	0.384126	standard
2.29898	0.00773625	standard
2.39152	0.00658113	standard
2.49536	0.0536644	standard
2.54619	0.058179	standard
2.58743	0.0650093	standard
2.62013	0.0618253	standard
2.7419	0.007883	standard
2.81674	0.00623012	standard
3.18298	1.0	standard
3.46105	0.0138251	standard
3.48634	0.0167172	standard
3.64797	0.055916	standard
3.67333	0.0548401	standard
3.73135	0.0493053	standard
3.83153	0.0467442	standard
3.9186	0.00953925	standard
4.01881	0.014716	standard
5.45519	0.0101402	standard
5.48068	0.0105881	standard
5.55353	0.025246	standard
5.57213	0.0201321	standard
5.62897	0.0191791	standard
5.64831	0.0235462	standard
5.72141	0.00895225	standard
5.7469	0.00822313	standard
2.12873	0.384086	standard
2.32388	0.00792712	standard
2.4064	0.00720412	standard
2.49827	0.0518082	standard
2.55307	0.0594111	standard
2.58013	0.063793	standard
2.61819	0.0580592	standard
2.72667	0.00850013	standard
2.79263	0.00672612	standard
3.18298	1.0	standard
3.48019	0.0151062	standard
3.50077	0.017712	standard
3.6462	0.0546292	standard
3.66695	0.0531034	standard
3.74067	0.0464284	standard
3.83111	0.0452137	standard
3.90699	0.0109681	standard
3.99755	0.0156212	standard
5.47086	0.0101712	standard
5.49179	0.0106061	standard
5.55805	0.0254151	standard
5.64245	0.0240762	standard
5.70891	0.00922013	standard
5.72989	0.008471	standard
2.12873	0.38406	standard
2.34342	0.00841225	standard
2.41801	0.00791125	standard
2.50031	0.0502493	standard
2.55957	0.0652312	standard
2.57344	0.0675726	standard
2.61686	0.0553914	standard
2.71477	0.00917625	standard
2.77379	0.00724913	standard
3.18298	1.0	standard
3.49472	0.016408	standard
3.51213	0.0187334	standard
3.64422	0.0538673	standard
3.66162	0.0521014	standard
3.74858	0.0445907	standard
3.83103	0.0438877	standard
3.89831	0.012327	standard
3.98084	0.016428	standard
5.48346	0.0100421	standard
5.50102	0.0104781	standard
5.56147	0.025391	standard
5.63809	0.0241561	standard
5.69879	0.00936912	standard
5.71645	0.00878125	standard
2.12873	0.384002	standard
2.4266	0.0148471	standard
2.4648	0.0146493	standard
2.505	0.0426826	standard
2.54323	0.043798	standard
2.58719	0.0435215	standard
2.61571	0.0439991	standard
2.66553	0.015403	standard
2.69406	0.0142656	standard
3.18298	1.0	standard
3.55361	0.0260413	standard
3.55958	0.026754	standard
3.62848	0.0481275	standard
3.63445	0.0474466	standard
3.79051	0.0365191	standard
3.83384	0.037245	standard
3.86545	0.0198628	standard
3.90872	0.0212901	standard
5.54066	0.0103381	standard
5.54672	0.0107141	standard
5.57824	0.022275	standard
5.58337	0.022403	standard
5.61366	0.022225	standard
5.61865	0.0217274	standard
5.65042	0.01027	standard
5.65632	0.00991212	standard
2.12873	0.384001	standard
2.45169	0.0185401	standard
2.47738	0.0186281	standard
2.50396	0.0387421	standard
2.52963	0.0390112	standard
2.59939	0.0390951	standard
2.6182	0.0396178	standard
2.6517	0.0190998	standard
2.67046	0.0183677	standard
3.18298	1.0	standard
3.57044	0.0301632	standard
3.57391	0.0305197	standard
3.62037	0.045448	standard
3.62385	0.0451046	standard
3.80717	0.0342571	standard
3.83633	0.0342181	standard
3.85703	0.0232475	standard
3.88621	0.0230091	standard
5.55979	0.010321	standard
5.56332	0.0106336	standard
5.58848	0.0224404	standard
5.60802	0.0223094	standard
5.63322	0.0106377	standard
5.63674	0.010323	standard
2.12873	0.384004	standard
2.46349	0.0207281	standard
2.48283	0.020948	standard
2.50276	0.036471	standard
2.5221	0.0364912	standard
2.60623	0.0367301	standard
2.62029	0.0371347	standard
2.6455	0.0213072	standard
2.65946	0.0207667	standard
3.18298	1.0	standard
3.57836	0.0326809	standard
3.58064	0.0328805	standard
3.61582	0.0444013	standard
3.61809	0.0442097	standard
3.81589	0.0327351	standard
3.83791	0.0329731	standard
3.85337	0.0246894	standard
3.8753	0.0242471	standard
5.56935	0.0104059	standard
5.57185	0.0107027	standard
5.591	0.0224711	standard
5.60542	0.0223632	standard
5.62449	0.0107069	standard
5.62699	0.0104089	standard
2.12873	0.384006	standard
2.47033	0.0221531	standard
2.4859	0.022445	standard
2.50177	0.035016	standard
2.51724	0.0349122	standard
2.61059	0.035232	standard
2.62178	0.0355677	standard
2.64193	0.0227432	standard
2.65312	0.0223027	standard
3.18298	1.0	standard
3.5829	0.0338571	standard
3.58471	0.0339973	standard
3.61283	0.0431871	standard
3.61465	0.0430543	standard
3.82135	0.0318071	standard
3.839	0.0321861	standard
3.85129	0.0255805	standard
3.86895	0.0250371	standard
5.57507	0.0103781	standard
5.5771	0.0106826	standard
5.59241	0.022524	standard
5.60393	0.02254	standard
5.61927	0.0108074	standard
5.62111	0.0105326	standard
2.12873	0.384008	standard
2.47479	0.0231311	standard
2.48779	0.023464	standard
2.50098	0.034027	standard
2.51387	0.0338512	standard
2.61356	0.034191	standard
2.62297	0.0344867	standard
2.63974	0.0237293	standard
2.64905	0.0233498	standard
3.18298	1.0	standard
3.58581	0.0348314	standard
3.58725	0.0349348	standard
3.61079	0.0426723	standard
3.61223	0.0425737	standard
3.82502	0.0312191	standard
3.8397	0.0316651	standard
3.85	0.0261374	standard
3.86469	0.0255551	standard
5.57903	0.010596	standard
5.58048	0.0108592	standard
5.59334	0.0225657	standard
5.60298	0.0224994	standard
5.61575	0.0108612	standard
5.61721	0.010598	standard
2.12873	0.38401	standard
2.47797	0.0238511	standard
2.48907	0.024206	standard
2.50038	0.033309	standard
2.51139	0.0330872	standard
2.61584	0.0334801	standard
2.62376	0.0337457	standard
2.63826	0.0244563	standard
2.64618	0.0241209	standard
3.18298	1.0	standard
3.58781	0.0351616	standard
3.58911	0.0352495	standard
3.60923	0.0418553	standard
3.61053	0.0417728	standard
3.82769	0.0307971	standard
3.84029	0.0312932	standard
3.84911	0.0265443	standard
3.86171	0.0259321	standard
5.58171	0.0105351	standard
5.58302	0.0108123	standard
5.59406	0.0224192	standard
5.60218	0.0224397	standard
5.61322	0.0108014	standard
5.61452	0.0105291	standard
2.12873	0.384011	standard
2.47916	0.0241381	standard
2.48957	0.024505	standard
2.50008	0.033015	standard
2.5104	0.0327742	standard
2.61673	0.03317	standard
2.62416	0.0334277	standard
2.63766	0.0247443	standard
2.64509	0.0244208	standard
3.18298	1.0	standard
3.58872	0.0359428	standard
3.58979	0.0360145	standard
3.6086	0.0413213	standard
3.60987	0.0412422	standard
3.82879	0.0306251	standard
3.84059	0.0311412	standard
3.84881	0.0267103	standard
3.86052	0.0260881	standard
5.58276	0.0104549	standard
5.58404	0.0107479	standard
5.59433	0.0224846	standard
5.60193	0.0227194	standard
5.61219	0.010733	standard
5.61348	0.0104451	standard
2.12873	0.384012	standard
2.48025	0.0243972	standard
2.48997	0.024763	standard
2.49989	0.032748	standard
2.5096	0.0324962	standard
2.61753	0.0329151	standard
2.62446	0.0331647	standard
2.63706	0.0249923	standard
2.64409	0.0246768	standard
3.18298	1.0	standard
3.58933	0.0351467	standard
3.59056	0.0352258	standard
3.60807	0.0409452	standard
3.6093	0.0408702	standard
3.82978	0.0304821	standard
3.84079	0.0310082	standard
3.84852	0.0268463	standard
3.85953	0.0262191	standard
5.58379	0.010662	standard
5.58482	0.0109112	standard
5.59451	0.0226915	standard
5.60168	0.022254	standard
5.61128	0.010703	standard
5.61252	0.0104055	standard
2.12873	0.384013	standard
2.48203	0.0248291	standard
2.49066	0.025202	standard
2.49949	0.032317	standard
2.50811	0.0320442	standard
2.61882	0.032446	standard
2.62505	0.0326866	standard
2.63627	0.0254494	standard
2.64241	0.0251559	standard
3.18298	1.0	standard
3.59049	0.0354704	standard
3.59158	0.0355403	standard
3.60715	0.0406306	standard
3.60824	0.040565	standard
3.83136	0.0302431	standard
3.84108	0.0307791	standard
3.84802	0.0270733	standard
3.85774	0.0264491	standard
5.58527	0.010406	standard
5.58637	0.010704	standard
5.59492	0.0222053	standard
5.60126	0.0226708	standard
5.60991	0.0109424	standard
5.61079	0.0106969	standard
2.12873	0.384013	standard
2.48273	0.0250061	standard
2.49096	0.025387	standard
2.49929	0.032142	standard
2.50742	0.0318592	standard
2.61941	0.03228	standard
2.62525	0.0325146	standard
2.63587	0.0256033	standard
2.64181	0.0253138	standard
3.18298	1.0	standard
3.59114	0.0368477	standard
3.59192	0.0369	standard
3.60691	0.0418941	standard
3.60769	0.0418457	standard
3.83196	0.0301311	standard
3.84128	0.0307022	standard
3.84772	0.0271943	standard
3.85705	0.0265361	standard
5.58596	0.0104463	standard
5.58697	0.0107331	standard
5.59507	0.0227967	standard
5.60113	0.0223686	standard
5.60931	0.0109956	standard
5.61009	0.0107654	standard
2.12873	0.384014	standard
2.48342	0.0251802	standard
2.49116	0.025559	standard
2.49909	0.031962	standard
2.50692	0.0316712	standard
2.61991	0.032112	standard
2.62545	0.0323417	standard
2.63558	0.0257924	standard
2.64112	0.0255139	standard
3.18298	1.0	standard
3.59148	0.0361557	standard
3.59238	0.0362147	standard
3.60645	0.0408553	standard
3.60736	0.0408	standard
3.83255	0.0300391	standard
3.84138	0.0305942	standard
3.84763	0.0272623	standard
3.85636	0.0266321	standard
5.58678	0.0108803	standard
5.58742	0.0110858	standard
5.59521	0.0225198	standard
5.60096	0.0223896	standard
5.60868	0.0108131	standard
5.60958	0.010535	standard
2.12873	0.384015	standard
2.48461	0.0254662	standard
2.49165	0.025859	standard
2.49879	0.031683	standard
2.50593	0.0313712	standard
2.6208	0.031813	standard
2.62585	0.0320366	standard
2.63508	0.0260754	standard
2.64013	0.0258079	standard
3.18298	1.0	standard
3.59224	0.0360353	standard
3.59311	0.0360919	standard
3.60598	0.0416813	standard
3.60663	0.0416399	standard
3.83364	0.0298811	standard
3.84168	0.0304762	standard
3.84723	0.0274443	standard
3.85526	0.0267741	standard
5.5876	0.010439	standard
5.58848	0.0107292	standard
5.59546	0.0225992	standard
5.60064	0.0225697	standard
5.6078	0.0110178	standard
5.60845	0.0108009	standard
2.12873	0.384016	standard
2.4863	0.0258951	standard
2.49235	0.026295	standard
2.4984	0.031254	standard
2.50435	0.0309282	standard
2.62219	0.0313651	standard
2.62644	0.0315786	standard
2.63429	0.0265244	standard
2.63854	0.0262739	standard
3.18298	1.0	standard
3.5934	0.0363477	standard
3.59413	0.0363979	standard
3.6049	0.0399383	standard
3.60563	0.0398913	standard
3.83523	0.0296301	standard
3.84208	0.0302542	standard
3.84673	0.0276894	standard
3.85358	0.0270001	standard
5.58938	0.0108788	standard
5.58984	0.0110792	standard
5.59588	0.0223263	standard
5.60032	0.0225693	standard
5.60629	0.0110923	standard
5.60676	0.0108892	standard

View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Acetyl-L-carnitine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help