3-Carboxypropyl-trimethyl-ammonium

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01530
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1
	pKa	4.46StrongestAcidic([3H]-gamma-Butyrobetaine@DrugBankDBMET00521)
	Note 1	22,23?24,25

Sample description:

Compound	Type	Concentration
3-carboxypropyl-trimethyl-ammonium	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	0.1%

Show/Hide Spin System Matrix

Spin System Matrix

	11	12	13	14	15	16	17	18	19	24	25	20	21	22	23
11	3.126	-12.5	-12.5	0	0	0	0	0	0	0	0	0	0	0	0
12	0	3.126	-12.5	0	0	0	0	0	0	0	0	0	0	0	0
13	0	0	3.126	0	0	0	0	0	0	0	0	0	0	0	0
14	0	0	0	3.126	-12.5	-12.5	0	0	0	0	0	0	0	0	0
15	0	0	0	0	3.126	-12.5	0	0	0	0	0	0	0	0	0
16	0	0	0	0	0	3.126	0	0	0	0	0	0	0	0	0
17	0	0	0	0	0	0	3.126	-12.5	-12.5	0	0	0	0	0	0
18	0	0	0	0	0	0	0	3.126	-12.5	0	0	0	0	0	0
19	0	0	0	0	0	0	0	0	3.126	0	0	0	0	0	0
24	0	0	0	0	0	0	0	0	0	3.31	-12.4	6.364	11.613	0	0
25	0	0	0	0	0	0	0	0	0	0	3.31	13.882	3.005	0	0
20	0	0	0	0	0	0	0	0	0	0	0	2.019	-12.4	7.959	6.25
21	0	0	0	0	0	0	0	0	0	0	0	0	2.019	6.623	7.35
22	0	0	0	0	0	0	0	0	0	0	0	0	0	2.259	-12.4
23	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.259

Spectra

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

PPM	Amplitude	Peak Type
1.95299	0.000340042	standard
1.96758	0.000665225	standard
1.98638	0.0124617	standard
1.98754	0.0125581	standard
1.99653	0.0126814	standard
2.00056	0.0315568	standard
2.00229	0.0288727	standard
2.00586	0.0148853	standard
2.01059	0.0240131	standard
2.01243	0.0208484	standard
2.01526	0.0328911	standard
2.01969	0.029808	standard
2.02467	0.0221146	standard
2.02651	0.0241229	standard
2.03524	0.0345896	standard
2.04061	0.0150033	standard
2.04992	0.022452	standard
2.06912	0.000723	standard
2.07439	0.000425042	standard
2.08288	0.000451125	standard
2.24573	0.081678	standard
2.25996	0.132002	standard
2.27387	0.0625515	standard
3.12631	1.00038	standard
3.25881	0.000995125	standard
3.29276	0.0796632	standard
3.30202	0.0333947	standard
3.30971	0.0495817	standard
3.31807	0.034314	standard
3.32756	0.0781635	standard
3.36173	0.000927042	standard
1.53386	0.00313013	standard
1.63553	0.00507813	standard
1.67371	0.00630013	standard
1.70605	0.00580513	standard
1.77716	0.0127771	standard
1.80732	0.0126412	standard
1.8458	0.00871012	standard
1.90968	0.0340373	standard
1.95213	0.0203281	standard
1.98793	0.0176891	standard
2.01352	0.0203641	standard
2.04169	0.0283661	standard
2.11331	0.0589453	standard
2.15199	0.0838371	standard
2.23621	0.168598	standard
2.34124	0.0229401	standard
2.41166	0.0203891	standard
2.49111	0.00874912	standard
2.51818	0.00732612	standard
2.61251	0.00394913	standard
2.64911	0.00379913	standard
2.72171	0.00422613	standard
2.84927	0.00902513	standard
3.12622	1.0	standard
3.2901	0.061012	standard
3.32705	0.0387901	standard
3.43298	0.0203741	standard
3.50826	0.0346772	standard
3.56351	0.0178401	standard
3.69444	0.00281313	standard
1.70734	0.00435512	standard
1.76209	0.00592812	standard
1.80751	0.0103801	standard
1.83092	0.00865113	standard
1.85552	0.0159751	standard
1.87893	0.0144821	standard
1.91602	0.0119161	standard
1.95853	0.037652	standard
1.98922	0.0198081	standard
2.00331	0.0224451	standard
2.04343	0.024772	standard
2.08521	0.0510352	standard
2.17434	0.099475	standard
2.19166	0.0926824	standard
2.25708	0.075934	standard
2.33409	0.0126912	standard
2.3661	0.020528	standard
2.41007	0.0101591	standard
2.42118	0.0102251	standard
2.9551	0.00839013	standard
3.12632	1.0	standard
3.24664	0.040452	standard
3.28291	0.0376481	standard
3.30192	0.048126	standard
3.34679	0.0294041	standard
3.4484	0.04349	standard
1.79105	0.00529713	standard
1.82572	0.006595	standard
1.86904	0.012954	standard
1.89718	0.0191024	standard
1.91345	0.0148753	standard
1.93383	0.013446	standard
1.97917	0.0340161	standard
2.00162	0.0230173	standard
2.01982	0.023034	standard
2.04118	0.0266983	standard
2.07811	0.0402586	standard
2.12446	0.041568	standard
2.1871	0.0896416	standard
2.21643	0.0375071	standard
2.25953	0.0747834	standard
2.34173	0.0249527	standard
2.37367	0.0134771	standard
3.12631	1.00001	standard
3.20869	0.0694081	standard
3.23798	0.0315873	standard
3.25896	0.028218	standard
3.27517	0.0300404	standard
3.30597	0.047121	standard
3.34227	0.032384	standard
3.36157	0.0203231	standard
3.41725	0.050973	standard
1.81846	0.00566304	standard
1.84699	0.00684338	standard
1.88848	0.01359	standard
1.91094	0.0205391	standard
1.92535	0.0147664	standard
1.94522	0.015358	standard
1.98299	0.0341794	standard
2.004	0.0253553	standard
2.01987	0.0211774	standard
2.02721	0.0203102	standard
2.04029	0.0271813	standard
2.07511	0.0378279	standard
2.11551	0.0340711	standard
2.15611	0.034948	standard
2.17427	0.035064	standard
2.19546	0.0813655	standard
2.21339	0.0456233	standard
2.26139	0.0687145	standard
2.3329	0.025546	standard
2.35883	0.015515	standard
3.12631	1.00001	standard
3.21833	0.066411	standard
3.23484	0.036295	standard
3.2562	0.028705	standard
3.26769	0.026836	standard
3.27742	0.027696	standard
3.30758	0.0501222	standard
3.33875	0.0288881	standard
3.3578	0.0202782	standard
3.40602	0.0541787	standard
1.8401	0.005993	standard
1.86405	0.0070725	standard
1.90373	0.0137956	standard
1.92196	0.0223412	standard
1.93474	0.015183	standard
1.95342	0.0144004	standard
1.97846	0.024748	standard
1.98921	0.0336099	standard
2.00718	0.0272406	standard
2.019	0.0212481	standard
2.03804	0.0263224	standard
2.05764	0.0226901	standard
2.07227	0.0350983	standard
2.09807	0.027398	standard
2.10954	0.0298306	standard
2.14765	0.0303641	standard
2.20947	0.068934	standard
2.26622	0.0715303	standard
2.30801	0.0105021	standard
2.32618	0.0263805	standard
2.34732	0.017467	standard
3.12631	1.00002	standard
3.22776	0.0663084	standard
3.25018	0.0245551	standard
3.26387	0.0257751	standard
3.27225	0.027785	standard
3.2786	0.027401	standard
3.31046	0.0524012	standard
3.34014	0.0260324	standard
3.39692	0.057133	standard
3.46432	0.00182613	standard
1.85106	0.000316125	standard
1.89014	0.000553125	standard
1.9338	0.00843567	standard
1.94107	0.00902501	standard
1.96161	0.0114291	standard
1.9725	0.0280901	standard
1.98592	0.0132153	standard
1.99931	0.021997	standard
2.00106	0.022	standard
2.00745	0.0383344	standard
2.0198	0.0281065	standard
2.03109	0.025373	standard
2.03862	0.018415	standard
2.05105	0.0305952	standard
2.05802	0.0283751	standard
2.06433	0.0189928	standard
2.07061	0.018139	standard
2.09213	0.020854	standard
2.09424	0.0211675	standard
2.14495	0.000860125	standard
2.15139	0.000900125	standard
2.17396	0.001283	standard
2.22602	0.0741782	standard
2.26232	0.106027	standard
2.29422	0.0376998	standard
2.29923	0.034686	standard
3.12631	1.00006	standard
3.26797	0.0807303	standard
3.29002	0.0296892	standard
3.31053	0.0511691	standard
3.32935	0.0296815	standard
3.35402	0.071095	standard
3.43615	0.000752125	standard
3.44092	0.000878125	standard
1.90809	0.000324125	standard
1.93318	0.000592125	standard
1.96351	0.0100792	standard
1.96689	0.0104933	standard
1.98116	0.0121129	standard
1.98793	0.0291521	standard
1.99705	0.0138712	standard
2.00528	0.0220789	standard
2.00741	0.0209741	standard
2.01221	0.0352254	standard
2.01636	0.02558	standard
2.02011	0.0289561	standard
2.02457	0.0208552	standard
2.02786	0.023523	standard
2.04532	0.033418	standard
2.05431	0.0161979	standard
2.06967	0.0225016	standard
2.10264	0.000685	standard
2.10974	0.000518125	standard
2.12417	0.000584	standard
2.23707	0.0767907	standard
2.26092	0.120808	standard
2.28321	0.0476131	standard
3.12631	1.00014	standard
3.2238	0.00155312	standard
3.28155	0.0809645	standard
3.2968	0.0318001	standard
3.30987	0.0500286	standard
3.32326	0.0321536	standard
3.33936	0.0750126	standard
3.39688	0.000882125	standard
1.93626	0.00033525	standard
1.95461	0.00064325	standard
1.97793	0.0112544	standard
1.97983	0.0115227	standard
1.99076	0.012429	standard
1.99576	0.031039	standard
1.99797	0.0278391	standard
2.00259	0.0145307	standard
2.00857	0.0232537	standard
2.01051	0.0209851	standard
2.01418	0.0333588	standard
2.01979	0.0298131	standard
2.02595	0.022723	standard
2.02804	0.0234742	standard
2.03905	0.0342005	standard
2.04579	0.0154278	standard
2.05736	0.0228105	standard
2.08152	0.000686	standard
2.08791	0.000443375	standard
2.09846	0.000489042	standard
2.24244	0.0802033	standard
2.26029	0.128362	standard
2.27757	0.056519	standard
3.12631	1.00025	standard
3.24572	0.00109525	standard
3.28853	0.0796872	standard
3.30007	0.0327398	standard
3.30973	0.0497942	standard
3.32006	0.033361	standard
3.33196	0.0775652	standard
3.37481	0.0009	standard
1.95309	0.000340042	standard
1.9676	0.0006645	standard
1.98638	0.0124597	standard
1.98754	0.0125561	standard
1.99653	0.0126793	standard
2.00056	0.0315519	standard
2.00229	0.028867	standard
2.00586	0.0148824	standard
2.01059	0.0240081	standard
2.01243	0.0208424	standard
2.01526	0.0328851	standard
2.01969	0.029802	standard
2.02467	0.0221086	standard
2.02651	0.0241168	standard
2.03524	0.0345844	standard
2.04061	0.0150003	standard
2.04992	0.0224498	standard
2.06912	0.000723	standard
2.07439	0.000425042	standard
2.08288	0.000451125	standard
2.24573	0.08167	standard
2.25996	0.131994	standard
2.27387	0.0625485	standard
3.12631	1.00038	standard
3.25881	0.00099525	standard
3.29276	0.0796602	standard
3.30202	0.033637	standard
3.30971	0.0495769	standard
3.31808	0.0341504	standard
3.32754	0.0782876	standard
3.36163	0.000920042	standard
1.9642	0.000349042	standard
1.97117	0.000321125	standard
1.97618	0.00068	standard
1.99207	0.0131906	standard
1.99277	0.0132953	standard
2.00032	0.0127761	standard
2.00373	0.0314714	standard
2.00517	0.029083	standard
2.00804	0.0152616	standard
2.01204	0.0246451	standard
2.01359	0.021001	standard
2.01592	0.0322094	standard
2.01723	0.0295984	standard
2.01967	0.0301676	standard
2.0238	0.0220062	standard
2.02537	0.0246413	standard
2.02976	0.0192451	standard
2.0326	0.0343956	standard
2.03705	0.0147591	standard
2.04486	0.0221283	standard
2.06089	0.000727	standard
2.06537	0.000392042	standard
2.07238	0.000429083	standard
2.24791	0.0817151	standard
2.25978	0.133491	standard
2.27137	0.0657354	standard
3.12631	1.00054	standard
3.26736	0.000974225	standard
3.29561	0.0792073	standard
3.30336	0.0339699	standard
3.30972	0.0493413	standard
3.31049	0.0488434	standard
3.31671	0.034379	standard
3.32462	0.0785982	standard
3.35302	0.000933333	standard
1.97212	0.000352025	standard
1.97812	0.00032425	standard
1.98237	0.000686681	standard
1.99637	0.0140917	standard
2.00304	0.0129562	standard
2.00595	0.0308794	standard
2.00722	0.0289902	standard
2.00963	0.0154682	standard
2.01305	0.0247445	standard
2.01438	0.0208817	standard
2.01646	0.0316737	standard
2.01766	0.030231	standard
2.0196	0.0304216	standard
2.02321	0.0218887	standard
2.0245	0.025232	standard
2.02832	0.0189811	standard
2.03075	0.0348185	standard
2.03454	0.0145071	standard
2.04124	0.0218662	standard
2.05495	0.000734125	standard
2.05883	0.000383225	standard
2.06484	0.000418083	standard
2.24954	0.0818251	standard
2.25968	0.13466	standard
2.26962	0.067486	standard
3.12631	1.00073	standard
3.27345	0.000969062	standard
3.29767	0.0792377	standard
3.30429	0.034297	standard
3.30975	0.0495377	standard
3.31576	0.0350758	standard
3.32251	0.0786853	standard
3.34684	0.000951	standard
1.9753	0.000354018	standard
1.98089	0.000325375	standard
1.98483	0.000704375	standard
1.99784	0.0143906	standard
2.00413	0.0130255	standard
2.00685	0.0318714	standard
2.00798	0.029058	standard
2.01034	0.0152028	standard
2.01345	0.0253457	standard
2.01467	0.020896	standard
2.01666	0.0315804	standard
2.01774	0.0300401	standard
2.01961	0.030537	standard
2.02288	0.0217043	standard
2.02416	0.0250337	standard
2.02769	0.0190704	standard
2.02995	0.0336439	standard
2.03349	0.0145751	standard
2.03976	0.0217502	standard
2.05263	0.000739284	standard
2.05627	0.0003785	standard
2.06187	0.000414063	standard
2.25018	0.0829141	standard
2.25963	0.135719	standard
2.26896	0.0697128	standard
3.12631	1.00083	standard
3.27592	0.000966011	standard
3.29848	0.07914	standard
3.30469	0.0344732	standard
3.30977	0.0490869	standard
3.31041	0.0491769	standard
3.3154	0.0342866	standard
3.32169	0.0791162	standard
3.34433	0.000950557	standard
1.97798	0.000354083	standard
1.98327	0.0003265	standard
1.98698	0.000695167	standard
1.99913	0.0147936	standard
2.00506	0.012994	standard
2.00772	0.0316091	standard
2.00865	0.029533	standard
2.01083	0.015397	standard
2.01381	0.0255218	standard
2.01499	0.0209667	standard
2.01679	0.0318163	standard
2.01783	0.0304548	standard
2.01955	0.0306635	standard
2.02269	0.0218112	standard
2.02384	0.0253186	standard
2.02702	0.0185046	standard
2.02933	0.0332479	standard
2.0326	0.014523	standard
2.03847	0.0216492	standard
2.05055	0.000733284	standard
2.05389	0.00037875	standard
2.05919	0.000411062	standard
2.25077	0.0825591	standard
2.25962	0.136226	standard
2.26833	0.0711593	standard
3.12631	1.00095	standard
3.27803	0.000973571	standard
3.29918	0.0791094	standard
3.30503	0.0343686	standard
3.30984	0.0498291	standard
3.31503	0.0347236	standard
3.32097	0.0791899	standard
3.34215	0.000957471	standard
1.98264	0.00036905	standard
1.98724	0.000326625	standard
1.99058	0.00070536	standard
2.00135	0.0150059	standard
2.00659	0.0129625	standard
2.00898	0.0311221	standard
2.00988	0.0294129	standard
2.01172	0.0157729	standard
2.01441	0.025429	standard
2.01543	0.0209511	standard
2.01708	0.031651	standard
2.018	0.0307742	standard
2.01956	0.0306651	standard
2.02229	0.0217074	standard
2.02331	0.0256011	standard
2.02621	0.0183091	standard
2.02822	0.0339603	standard
2.03107	0.0145815	standard
2.03634	0.0213675	standard
2.04703	0.000738675	standard
2.05012	0.00037175	standard
2.05472	0.000407102	standard
2.25167	0.0807366	standard
2.25954	0.136111	standard
2.26734	0.0711574	standard
3.12631	1.00118	standard
3.2816	0.0009645	standard
3.30037	0.0790337	standard
3.30556	0.0346095	standard
3.30978	0.0493398	standard
3.31033	0.0483752	standard
3.3145	0.0347122	standard
3.31971	0.0790313	standard
3.33859	0.00096725	standard
1.98453	0.000352102	standard
1.98893	0.000327625	standard
1.99207	0.000705533	standard
2.00228	0.0156473	standard
2.00728	0.0133906	standard
2.0095	0.0310517	standard
2.01017	0.0300783	standard
2.01213	0.0156572	standard
2.01468	0.0256275	standard
2.01563	0.0211819	standard
2.01716	0.0312228	standard
2.01814	0.030499	standard
2.0195	0.0312558	standard
2.02214	0.0213353	standard
2.02312	0.0254478	standard
2.02582	0.0183153	standard
2.02774	0.033534	standard
2.03049	0.014296	standard
2.03544	0.0212817	standard
2.04554	0.00073589	standard
2.04844	0.00037075	standard
2.05294	0.000401036	standard
2.25208	0.0803994	standard
2.25954	0.13546	standard
2.26689	0.0734495	standard
3.12631	1.00132	standard
3.28311	0.000982273	standard
3.30089	0.0791481	standard
3.30581	0.0344622	standard
3.30975	0.0481469	standard
3.31043	0.0472342	standard
3.31425	0.0349303	standard
3.31921	0.078994	standard
3.33706	0.000974397	standard
1.98631	0.000365087	standard
1.9905	0.000330446	standard
1.99346	0.000706482	standard
2.00318	0.0154198	standard
2.00787	0.0134542	standard
2.00994	0.0303162	standard
2.01079	0.0293696	standard
2.01254	0.015861	standard
2.01487	0.0256411	standard
2.01578	0.0213112	standard
2.01727	0.0314923	standard
2.01811	0.0304562	standard
2.0195	0.0306228	standard
2.02197	0.0214643	standard
2.02292	0.0253407	standard
2.0255	0.017964	standard
2.02734	0.0336818	standard
2.02989	0.01416	standard
2.03465	0.0212088	standard
2.04425	0.00073089	standard
2.04706	0.000368563	standard
2.05126	0.000408036	standard
2.25242	0.0816304	standard
2.25952	0.136821	standard
2.2665	0.0736536	standard
3.12631	1.00146	standard
3.2844	0.000971397	standard
3.30132	0.0793364	standard
3.30602	0.0344984	standard
3.30988	0.0505749	standard
3.31403	0.0353169	standard
3.31877	0.0795652	standard
3.33567	0.000966521	standard
1.98928	0.000382066	standard
1.99308	0.000331562	standard
1.99578	0.000716671	standard
2.00461	0.0159938	standard
2.00886	0.0134883	standard
2.01089	0.0315367	standard
2.01314	0.0159865	standard
2.01523	0.0257542	standard
2.01609	0.0210924	standard
2.01746	0.0308826	standard
2.0183	0.0307255	standard
2.0195	0.0310324	standard
2.02017	0.0273149	standard
2.02173	0.0212085	standard
2.02258	0.0257956	standard
2.0249	0.0177415	standard
2.02656	0.0338833	standard
2.0289	0.014123	standard
2.03321	0.0205903	standard
2.04198	0.000723112	standard
2.04448	0.000367681	standard
2.04828	0.000403066	standard
2.25306	0.0826632	standard
2.25951	0.136665	standard
2.26586	0.0751815	standard
3.12631	1.00174	standard
3.28679	0.00102113	standard
3.3021	0.0795982	standard
3.30638	0.0346564	standard
3.30985	0.0494544	standard
3.3103	0.0484348	standard
3.31368	0.0342144	standard
3.31797	0.0795921	standard
3.3334	0.000964375	standard
1.99384	0.000373054	standard
1.99714	0.000347667	standard
1.99935	0.000719463	standard
2.00684	0.0165126	standard
2.01044	0.0138351	standard
2.0121	0.0312458	standard
2.0127	0.0287806	standard
2.01403	0.0163123	standard
2.01584	0.0259852	standard
2.01663	0.0214509	standard
2.01772	0.0303066	standard
2.0184	0.0308515	standard
2.01939	0.0309758	standard
2.02133	0.0213247	standard
2.02202	0.0261571	standard
2.02398	0.0172586	standard
2.02545	0.0330282	standard
2.02742	0.013833	standard
2.03108	0.0208725	standard
2.03846	0.00073325	standard
2.04062	0.000362667	standard
2.04382	0.000385049	standard
2.25405	0.0814896	standard
2.25945	0.138428	standard
2.26486	0.0764073	standard
3.12631	1.00234	standard
3.29036	0.00100984	standard
3.30332	0.079106	standard
3.30692	0.0355098	standard
3.3098	0.0480065	standard
3.31029	0.0481858	standard
3.31312	0.0346435	standard
3.31673	0.0788209	standard
3.32974	0.000966463	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:

3-Carboxypropyl-trimethyl-ammonium

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help