Methyl-4-aminobutyrate

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.01294
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3
	Note 1	12-17 assigned using qm

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	9	10	11	14	15	12	13	16	17
9	3.705	-11.5	-11.5	0	0	0	0	0	0
10	0	3.705	-11.5	0	0	0	0	0	0
11	0	0	3.705	0	0	0	0	0	0
14	0	0	0	2.526	-12.4	4.937	6.771	0	0
15	0	0	0	0	2.526	8.797	8.902	0	0
12	0	0	0	0	0	1.963	-12.4	7.239	13.068
13	0	0	0	0	0	0	1.963	4.966	5.467
16	0	0	0	0	0	0	0	3.035	-12.4
17	0	0	0	0	0	0	0	0	3.035

Spectra

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

PPM	Amplitude	Peak Type
1.89281	0.00140412	standard
1.91166	0.00455925	standard
1.92534	0.0331576	standard
1.94351	0.110029	standard
1.96216	0.159623	standard
1.98077	0.122697	standard
1.99985	0.0478723	standard
2.01333	0.0051865	standard
2.03101	0.00167704	standard
2.47727	0.003345	standard
2.50818	0.17709	standard
2.52656	0.310499	standard
2.54484	0.143792	standard
2.57606	0.002294	standard
2.98492	0.00331503	standard
3.01605	0.167296	standard
3.03594	0.198632	standard
3.05441	0.151501	standard
3.08583	0.00302537	standard
3.7053	1.0	standard
1.50857	0.0108181	standard
1.602	0.0162981	standard
1.70982	0.0383981	standard
1.75812	0.0433331	standard
1.79834	0.045143	standard
1.93323	0.094806	standard
2.07125	0.105789	standard
2.12306	0.115517	standard
2.24279	0.103717	standard
2.38364	0.206845	standard
2.53796	0.198397	standard
2.69146	0.0742861	standard
2.75747	0.0574	standard
2.87382	0.168754	standard
3.05009	0.19259	standard
3.21482	0.079472	standard
3.25643	0.0638541	standard
3.70529	1.0	standard
1.67242	0.0142271	standard
1.72028	0.01856	standard
1.80256	0.0576221	standard
1.82557	0.0554871	standard
1.84471	0.0504271	standard
1.94181	0.11783	standard
2.05122	0.119954	standard
2.17202	0.0618263	standard
2.187	0.0623023	standard
2.42145	0.213809	standard
2.53541	0.227583	standard
2.64157	0.0749675	standard
2.67381	0.0629794	standard
2.92091	0.187728	standard
3.04737	0.205023	standard
3.1589	0.092427	standard
3.17648	0.0857391	standard
3.7053	1.0	standard
1.75083	0.016858	standard
1.78024	0.0205274	standard
1.84818	0.0707745	standard
1.94163	0.135712	standard
2.03659	0.126147	standard
2.13324	0.0595682	standard
2.19742	0.00841612	standard
2.2971	0.00662712	standard
2.44405	0.206331	standard
2.5328	0.252391	standard
2.61466	0.0830971	standard
2.63266	0.0751953	standard
2.79511	0.00565112	standard
2.94629	0.190384	standard
3.04467	0.213003	standard
3.1302	0.103003	standard
3.7053	1.0	standard
1.77624	0.017936	standard
1.80017	0.0211984	standard
1.86282	0.075881	standard
1.94574	0.141616	standard
2.03093	0.128096	standard
2.11638	0.0585375	standard
2.17401	0.00777013	standard
2.24473	0.00383013	standard
2.3207	0.00556912	standard
2.45205	0.204156	standard
2.53174	0.261569	standard
2.60549	0.0872313	standard
2.6193	0.080862	standard
2.8205	0.00510013	standard
2.9552	0.19032	standard
3.04317	0.21339	standard
3.12054	0.10806	standard
3.7053	1.0	standard
1.79641	0.0189854	standard
1.81622	0.0220541	standard
1.87431	0.080014	standard
1.94897	0.146316	standard
2.0257	0.12937	standard
2.10251	0.0579942	standard
2.15477	0.00728912	standard
2.21944	0.00322612	standard
2.33955	0.00503112	standard
2.4587	0.20189	standard
2.53089	0.270021	standard
2.59811	0.0912793	standard
2.6086	0.086176	standard
2.84094	0.00460013	standard
2.96256	0.188521	standard
3.04203	0.213403	standard
3.11271	0.112571	standard
3.7053	1.0	standard
1.8214	0.00132412	standard
1.85998	0.00411112	standard
1.88372	0.0257631	standard
1.88874	0.0272338	standard
1.92262	0.099836	standard
1.95971	0.157485	standard
1.99732	0.128355	standard
2.03568	0.0536724	standard
2.06252	0.00597225	standard
2.09674	0.00195512	standard
2.42961	0.00369012	standard
2.49085	0.189617	standard
2.52756	0.301113	standard
2.5639	0.122497	standard
2.93576	0.00357913	standard
2.99755	0.177951	standard
3.03755	0.203947	standard
3.07404	0.137606	standard
3.13736	0.002982	standard
3.7053	1.0	standard
1.86916	0.001342	standard
1.8946	0.00441125	standard
1.91308	0.0307604	standard
1.93677	0.10645	standard
1.9615	0.158765	standard
1.98644	0.124621	standard
2.01194	0.0498706	standard
2.02989	0.00542338	standard
2.0532	0.00180525	standard
2.4612	0.003417	standard
2.5023	0.181891	standard
2.52682	0.307976	standard
2.55118	0.136253	standard
2.59287	0.00227313	standard
2.96844	0.003405	standard
3.0098	0.170683	standard
3.03642	0.201129	standard
3.06092	0.147008	standard
3.10295	0.00300204	standard
3.7053	1.0	standard
1.89286	0.001406	standard
1.91166	0.00457212	standard
1.92539	0.032701	standard
1.94351	0.110119	standard
1.96216	0.159641	standard
1.98077	0.122183	standard
1.9999	0.0476145	standard
2.01333	0.0051995	standard
2.03101	0.00167904	standard
2.47724	0.00334423	standard
2.50818	0.177098	standard
2.52656	0.31051	standard
2.54484	0.143802	standard
2.57606	0.002291	standard
2.98492	0.00331703	standard
3.01603	0.167061	standard
3.03594	0.198534	standard
3.05441	0.151512	standard
3.08583	0.00302637	standard
3.7053	1.0	standard
1.90695	0.001457	standard
1.92193	0.00469	standard
1.93276	0.0344996	standard
1.94748	0.112266	standard
1.96241	0.159478	standard
1.97728	0.120423	standard
1.99256	0.0458506	standard
2.00325	0.00503302	standard
2.01754	0.001599	standard
2.48694	0.00331188	standard
2.51173	0.173387	standard
2.52642	0.312348	standard
2.54107	0.148827	standard
2.56623	0.00275203	standard
2.9949	0.00322516	standard
3.01978	0.165928	standard
3.03569	0.198297	standard
3.0505	0.152766	standard
3.07568	0.00307708	standard
3.7053	1.0	standard
1.91632	0.00147525	standard
1.92884	0.00473833	standard
1.93774	0.0364981	standard
1.95016	0.113503	standard
1.96259	0.160344	standard
1.97495	0.118838	standard
1.98766	0.0453004	standard
1.99663	0.00497216	standard
2.00857	0.00157863	standard
2.49337	0.00318956	standard
2.51412	0.171337	standard
2.52636	0.312647	standard
2.5386	0.150993	standard
2.55952	0.00276816	standard
3.00151	0.00320192	standard
3.02231	0.163899	standard
3.03548	0.196741	standard
3.04788	0.156358	standard
3.06887	0.00311012	standard
3.7053	1.0	standard
1.92307	0.00148563	standard
1.93368	0.00475375	standard
1.94137	0.037296	standard
1.95199	0.115094	standard
1.96263	0.158955	standard
1.97328	0.118743	standard
1.98419	0.0438535	standard
1.99181	0.0049428	standard
2.00202	0.00156063	standard
2.49805	0.00311262	standard
2.51581	0.16864	standard
2.52633	0.313131	standard
2.53682	0.154471	standard
2.55471	0.0028552	standard
3.00626	0.00313157	standard
3.02409	0.163561	standard
3.03539	0.197336	standard
3.04605	0.156802	standard
3.06404	0.00313832	standard
3.7053	1.0	standard
1.92572	0.00152316	standard
1.93566	0.00479288	standard
1.9428	0.0376739	standard
1.95279	0.11524	standard
1.96266	0.159506	standard
1.97258	0.117683	standard
1.98275	0.0438811	standard
1.98992	0.0049245	standard
1.99946	0.00155233	standard
2.4999	0.00309821	standard
2.5165	0.167967	standard
2.52631	0.312631	standard
2.53608	0.156557	standard
2.55282	0.00288347	standard
3.00824	0.00314241	standard
3.02484	0.160962	standard
3.03534	0.19635	standard
3.0453	0.158332	standard
3.06206	0.00314221	standard
3.7053	1.0	standard
1.9281	0.00150316	standard
1.93736	0.00483368	standard
1.94403	0.0381956	standard
1.95338	0.115326	standard
1.9627	0.159122	standard
1.97201	0.119043	standard
1.98151	0.042902	standard
1.98825	0.00489389	standard
1.99718	0.00155025	standard
2.50158	0.00303913	standard
2.5171	0.166606	standard
2.5263	0.313698	standard
2.53548	0.156352	standard
2.55115	0.00297013	standard
3.00992	0.00313928	standard
3.02548	0.162489	standard
3.03526	0.198137	standard
3.04471	0.157057	standard
3.06038	0.00314111	standard
3.7053	1.0	standard
1.93196	0.00150106	standard
1.94019	0.00484421	standard
1.94616	0.0381321	standard
1.9545	0.115142	standard
1.96277	0.159639	standard
1.97102	0.117654	standard
1.97948	0.0427009	standard
1.98546	0.00489103	standard
1.99342	0.00153216	standard
2.50425	0.00296803	standard
2.51809	0.165203	standard
2.52629	0.31286	standard
2.53444	0.157992	standard
2.54839	0.002961	standard
3.01268	0.00314002	standard
3.02652	0.163852	standard
3.03521	0.19687	standard
3.04357	0.158339	standard
3.05751	0.003133	standard
3.7053	1.0	standard
1.93364	0.00150701	standard
1.94138	0.00487113	standard
1.94706	0.0375869	standard
1.95494	0.114289	standard
1.96275	0.160386	standard
1.97058	0.118227	standard
1.97859	0.0424946	standard
1.98426	0.00482862	standard
1.99184	0.00152806	standard
2.50544	0.00297101	standard
2.51854	0.16653	standard
2.52627	0.31305	standard
2.534	0.160609	standard
2.5472	0.00296703	standard
3.01387	0.00314001	standard
3.02697	0.160738	standard
3.03522	0.197455	standard
3.04317	0.157308	standard
3.05632	0.00314702	standard
3.7053	1.0	standard
1.93512	0.00150801	standard
1.94249	0.00481401	standard
1.94781	0.0394882	standard
1.95533	0.116566	standard
1.96278	0.160852	standard
1.97017	0.117122	standard
1.97779	0.0422428	standard
1.98317	0.00482662	standard
1.99036	0.00153101	standard
2.5065	0.00297382	standard
2.51892	0.165445	standard
2.52625	0.31393	standard
2.5336	0.160258	standard
2.54611	0.00297405	standard
3.01485	0.00312405	standard
3.02736	0.160082	standard
3.03522	0.19766	standard
3.04273	0.160039	standard
3.05524	0.00314512	standard
3.7053	1.0	standard
1.93759	0.00150301	standard
1.94437	0.00480869	standard
1.9492	0.0389011	standard
1.95599	0.115615	standard
1.96278	0.159928	standard
1.96958	0.118059	standard
1.97646	0.0427679	standard
1.98132	0.00487961	standard
1.98789	0.00152901	standard
2.5083	0.00297823	standard
2.51958	0.162716	standard
2.52625	0.312548	standard
2.53291	0.159157	standard
2.54434	0.00296245	standard
3.01673	0.00313535	standard
3.02806	0.158668	standard
3.03521	0.195931	standard
3.04203	0.158583	standard
3.05346	0.00312549	standard
3.7053	1.0	standard
1.94155	0.00150921	standard
1.94715	0.00482523	standard
1.95133	0.0388028	standard
1.95711	0.116927	standard
1.96281	0.16142	standard
1.96854	0.117339	standard
1.97437	0.0417791	standard
1.97853	0.00485059	standard
1.98403	0.00152821	standard
2.51097	0.00294849	standard
2.52062	0.164654	standard
2.52624	0.314567	standard
2.53187	0.160974	standard
2.54157	0.00295059	standard
3.01949	0.00312761	standard
3.0291	0.160413	standard
3.03515	0.194542	standard
3.04094	0.155659	standard
3.0506	0.00313171	standard
3.7053	1.0	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:

Methyl-4-aminobutyrate

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help