Ethyl-4-aminobutyrate

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01530
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H13NO2/c1-2-9-6(8)4-3-5-7/h2-5,7H2,1H3
	Note 1	17,18?19,20

Sample description:

Compound	Type	Concentration
Ethyl 4-aminobutyrate	Solute	100mM
CDCl3	Solvent	100%
TMS	Reference	0.05mM

Show/Hide Spin System Matrix

Spin System Matrix

	10	11	12	13	14	17	18	15	16	19	20
10	1.254	-12.5	-12.5	7.234	7.234	0	0	0	0	0	0
11	0	1.254	-12.5	7.234	7.234	0	0	0	0	0	0
12	0	0	1.254	7.234	7.234	0	0	0	0	0	0
13	0	0	0	4.128	-12.4	0	0	0	0	0	0
14	0	0	0	0	4.128	0	0	0	0	0	0
17	0	0	0	0	0	2.501	-12.4	4.325	5.87	0	0
18	0	0	0	0	0	0	2.501	8.91	10.028	0	0
15	0	0	0	0	0	0	0	2.121	-12.4	4.339	6.3
16	0	0	0	0	0	0	0	0	2.121	5.937	14.056
19	0	0	0	0	0	0	0	0	0	3.136	-12.4
20	0	0	0	0	0	0	0	0	0	0	3.136

Spectra

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

PPM	Amplitude	Peak Type
1.23936	0.503768	standard
1.25385	1.00249	standard
1.26832	0.503781	standard
2.06429	0.00183147	standard
2.08015	0.00533424	standard
2.08903	0.0298628	standard
2.09262	0.0331962	standard
2.10539	0.120987	standard
2.12069	0.186438	standard
2.1356	0.133416	standard
2.1498	0.044893	standard
2.1511	0.0438014	standard
2.16104	0.00624766	standard
2.17622	0.00248253	standard
2.46112	0.0052867	standard
2.48635	0.215227	standard
2.50093	0.415085	standard
2.51464	0.137868	standard
2.51632	0.135418	standard
2.54129	0.00375514	standard
3.09507	0.00560467	standard
3.12029	0.161294	standard
3.12111	0.161452	standard
3.13643	0.219234	standard
3.15032	0.14035	standard
3.15225	0.138562	standard
3.16156	0.009065	standard
3.17721	0.00511965	standard
4.10596	0.168877	standard
4.12042	0.502213	standard
4.1349	0.50221	standard
4.1494	0.168867	standard
1.06847	0.412042	standard
1.24935	1.0	standard
1.42797	0.550336	standard
1.64242	0.015216	standard
1.77835	0.0253803	standard
1.82824	0.0354991	standard
1.8581	0.0338571	standard
1.91781	0.0476191	standard
1.96026	0.0683701	standard
2.05578	0.117184	standard
2.1078	0.084813	standard
2.1389	0.108298	standard
2.18267	0.152157	standard
2.21837	0.135984	standard
2.29083	0.222265	standard
2.3785	0.39946	standard
2.44511	0.225094	standard
2.4989	0.317234	standard
2.57765	0.090308	standard
2.61201	0.0635852	standard
2.65445	0.0926342	standard
2.74403	0.0502253	standard
2.83786	0.0162771	standard
2.97198	0.238162	standard
3.02582	0.111796	standard
3.13522	0.232224	standard
3.30377	0.111986	standard
3.35145	0.0689224	standard
3.38904	0.0453841	standard
3.58414	0.00428213	standard
3.69394	0.00420012	standard
3.8599	0.175573	standard
3.87147	0.174628	standard
4.04127	0.49336	standard
4.22256	0.441819	standard
4.39983	0.118206	standard
4.4134	0.116865	standard
1.13109	0.433027	standard
1.25144	1.0	standard
1.37164	0.519737	standard
1.81575	0.0152372	standard
1.88888	0.023494	standard
1.9557	0.0474281	standard
1.98347	0.0511101	standard
2.01055	0.0494795	standard
2.04477	0.0548451	standard
2.09059	0.129576	standard
2.1078	0.098954	standard
2.1223	0.092368	standard
2.16144	0.070508	standard
2.20057	0.138399	standard
2.22457	0.136139	standard
2.27303	0.077086	standard
2.30757	0.106639	standard
2.40552	0.255935	standard
2.50217	0.228242	standard
2.60734	0.0877537	standard
2.65893	0.0506355	standard
2.78103	0.00654613	standard
2.81525	0.00836225	standard
2.88021	0.00646913	standard
2.89529	0.00634513	standard
3.02036	0.206281	standard
3.07078	0.06918	standard
3.1437	0.220544	standard
3.25126	0.110779	standard
3.2798	0.081083	standard
3.42495	0.00320312	standard
3.4914	0.00381812	standard
3.95075	0.172306	standard
4.06988	0.479396	standard
4.19046	0.449202	standard
4.31184	0.131667	standard
1.16211	0.450743	standard
1.25248	1.00003	standard
1.3428	0.51342	standard
1.74721	0.00155512	standard
1.84382	0.00315113	standard
1.86276	0.00318813	standard
1.89854	0.0172181	standard
1.94594	0.024455	standard
2.00228	0.0640341	standard
2.01675	0.058539	standard
2.03639	0.051689	standard
2.09602	0.141804	standard
2.1922	0.125459	standard
2.206	0.106834	standard
2.24879	0.0291851	standard
2.27774	0.118783	standard
2.33776	0.0178931	standard
2.42661	0.2841	standard
2.5095	0.235453	standard
2.58289	0.0890671	standard
2.61625	0.0627062	standard
2.81738	0.00231	standard
2.89217	0.006466	standard
2.96006	0.00755412	standard
2.97226	0.00716013	standard
3.04867	0.210186	standard
3.14555	0.25701	standard
3.22364	0.112684	standard
3.24454	0.0956626	standard
3.40035	0.00399712	standard
3.99423	0.173629	standard
4.08414	0.48419	standard
4.17448	0.460615	standard
4.26528	0.142461	standard
1.17245	0.459838	standard
1.25278	1.00003	standard
1.33309	0.512747	standard
1.79045	0.00148913	standard
1.87625	0.00335912	standard
1.89088	0.003202	standard
1.92541	0.018136	standard
1.96514	0.0249423	standard
2.01762	0.0706542	standard
2.02741	0.0633655	standard
2.04564	0.0526932	standard
2.10139	0.148427	standard
2.1483	0.0469463	standard
2.17388	0.11151	standard
2.18799	0.132905	standard
2.23932	0.025119	standard
2.26501	0.102169	standard
2.30166	0.0177212	standard
2.31317	0.0175771	standard
2.35373	0.00856513	standard
2.38971	0.023566	standard
2.43244	0.293872	standard
2.50479	0.251935	standard
2.50727	0.251968	standard
2.57439	0.0911636	standard
2.60203	0.0688042	standard
2.9187	0.00638912	standard
3.05807	0.220251	standard
3.14384	0.265505	standard
3.21428	0.114526	standard
3.23209	0.101067	standard
3.37029	0.00408113	standard
4.00881	0.172909	standard
4.0889	0.48861	standard
4.16922	0.468372	standard
4.24981	0.146545	standard
1.18069	0.464969	standard
1.253	1.00001	standard
1.32526	0.509392	standard
1.82477	0.00146212	standard
1.90214	0.00341012	standard
1.91414	0.00320412	standard
1.94652	0.018892	standard
1.98047	0.0252403	standard
2.02968	0.0759842	standard
2.05285	0.054052	standard
2.10532	0.155505	standard
2.14521	0.0443161	standard
2.1723	0.118261	standard
2.18344	0.130464	standard
2.23005	0.0219371	standard
2.25315	0.0977158	standard
2.3025	0.012003	standard
2.31917	0.01533	standard
2.36742	0.0107204	standard
2.4378	0.289662	standard
2.50611	0.26575	standard
2.56746	0.0939743	standard
2.59077	0.0738868	standard
2.93973	0.00618912	standard
3.06502	0.220619	standard
3.1425	0.26587	standard
3.20669	0.116306	standard
3.2221	0.105037	standard
3.34639	0.00423213	standard
4.02056	0.173725	standard
4.09266	0.486408	standard
4.16495	0.471574	standard
4.23742	0.148767	standard
1.21748	0.495555	standard
1.25366	1.00046	standard
1.28984	0.501647	standard
1.97633	0.00158213	standard
2.01605	0.004426	standard
2.03808	0.024306	standard
2.05016	0.0286036	standard
2.08038	0.105981	standard
2.11807	0.188988	standard
2.15484	0.139288	standard
2.19234	0.0698207	standard
2.21844	0.0073435	standard
2.25457	0.00348923	standard
2.40467	0.00678901	standard
2.46638	0.267502	standard
2.50258	0.362503	standard
2.53501	0.112229	standard
2.54234	0.106036	standard
2.60418	0.0033295	standard
3.03526	0.00627745	standard
3.09873	0.191414	standard
3.13828	0.238084	standard
3.1718	0.12875	standard
3.17779	0.125028	standard
3.24004	0.00468822	standard
4.07373	0.166508	standard
4.1099	0.493315	standard
4.14605	0.496416	standard
4.18223	0.166521	standard
1.2297	0.500206	standard
1.2538	1.00003	standard
1.2779	0.500206	standard
2.02553	0.0016865	standard
2.05218	0.00488812	standard
2.06683	0.0269812	standard
2.0737	0.0311766	standard
2.09453	0.114858	standard
2.11985	0.188012	standard
2.14447	0.136809	standard
2.16931	0.0543862	standard
2.187	0.006698	standard
2.21171	0.00286545	standard
2.43559	0.00577036	standard
2.47728	0.240359	standard
2.50149	0.39521	standard
2.52379	0.123436	standard
2.52756	0.119824	standard
2.56898	0.0035848	standard
3.06825	0.00600153	standard
3.11048	0.172276	standard
3.13719	0.227136	standard
3.15995	0.135697	standard
3.16346	0.131983	standard
3.17852	0.00888902	standard
3.20502	0.00483021	standard
4.09158	0.167606	standard
4.11568	0.496174	standard
4.13979	0.498274	standard
4.16398	0.167603	standard
1.23575	0.502041	standard
1.25385	1.00134	standard
1.27193	0.499533	standard
2.04981	0.00176945	standard
2.06973	0.00509608	standard
2.08081	0.0289142	standard
2.08548	0.032446	standard
2.1013	0.118815	standard
2.12042	0.186099	standard
2.13898	0.135534	standard
2.15712	0.0476211	standard
2.17082	0.00644401	standard
2.1897	0.00259737	standard
2.4515	0.00538973	standard
2.48292	0.22343	standard
2.50109	0.406833	standard
2.51804	0.131168	standard
2.52045	0.128412	standard
2.5516	0.00371678	standard
3.08496	0.00574827	standard
3.1166	0.165889	standard
3.11732	0.165861	standard
3.13664	0.222498	standard
3.15391	0.138463	standard
3.15643	0.136029	standard
3.16795	0.009016	standard
3.18762	0.00505969	standard
4.10055	0.167799	standard
4.11865	0.500449	standard
4.13676	0.500128	standard
4.15481	0.16781	standard
1.23939	0.503781	standard
1.25385	1.00249	standard
1.26832	0.503777	standard
2.06429	0.00183047	standard
2.08013	0.00534001	standard
2.08913	0.0300563	standard
2.09262	0.0333238	standard
2.10537	0.121796	standard
2.12069	0.186491	standard
2.1356	0.133386	standard
2.1498	0.0448838	standard
2.1511	0.043793	standard
2.16104	0.00627844	standard
2.17622	0.00248144	standard
2.46115	0.00528298	standard
2.48635	0.215206	standard
2.50093	0.415075	standard
2.51455	0.136375	standard
2.51634	0.133658	standard
2.5413	0.00375362	standard
3.09507	0.00560267	standard
3.12024	0.159168	standard
3.12121	0.159483	standard
3.13644	0.21962	standard
3.15032	0.140322	standard
3.15225	0.138541	standard
3.16156	0.009058	standard
3.17721	0.00511963	standard
4.10596	0.168875	standard
4.12042	0.502208	standard
4.1349	0.502206	standard
4.1494	0.168866	standard
1.24177	0.504747	standard
1.25386	1.00421	standard
1.26594	0.504747	standard
2.0739	0.00183744	standard
2.08709	0.00550048	standard
2.09458	0.0308751	standard
2.09738	0.0342682	standard
2.10803	0.124555	standard
2.12087	0.186091	standard
2.13336	0.130079	standard
2.14507	0.0429118	standard
2.14635	0.0418305	standard
2.15444	0.00603985	standard
2.1672	0.00246145	standard
2.46767	0.00521581	standard
2.48868	0.209887	standard
2.50082	0.41937	standard
2.51227	0.142512	standard
2.51355	0.139976	standard
2.53441	0.00379105	standard
3.10184	0.00547042	standard
3.12277	0.157192	standard
3.12368	0.157323	standard
3.13629	0.21731	standard
3.14791	0.141833	standard
3.1495	0.140138	standard
3.15725	0.00925923	standard
3.17027	0.00527069	standard
4.10958	0.169957	standard
4.12161	0.50319	standard
4.1337	0.503974	standard
4.14573	0.169181	standard
1.24352	0.505592	standard
1.25386	1.00561	standard
1.26419	0.505592	standard
2.08064	0.00194245	standard
2.092	0.00559834	standard
2.09844	0.0315531	standard
2.10074	0.0349626	standard
2.10996	0.127657	standard
2.12089	0.184903	standard
2.13166	0.130474	standard
2.14154	0.0414402	standard
2.14285	0.0401233	standard
2.1498	0.00602851	standard
2.16065	0.00241241	standard
2.47232	0.00510172	standard
2.49036	0.200003	standard
2.50078	0.422203	standard
2.51068	0.146775	standard
2.51167	0.1442	standard
2.52952	0.00391583	standard
3.10662	0.00540367	standard
3.11787	0.008569	standard
3.12461	0.156007	standard
3.12542	0.156395	standard
3.13615	0.219038	standard
3.14621	0.143631	standard
3.14753	0.142005	standard
3.1542	0.0092777	standard
3.16531	0.00542366	standard
4.11216	0.170481	standard
4.12249	0.5051	standard
4.13282	0.504016	standard
4.14315	0.169411	standard
1.24422	0.506054	standard
1.25386	1.00637	standard
1.26352	0.508187	standard
2.08342	0.00203146	standard
2.09399	0.00560992	standard
2.09992	0.0319326	standard
2.10214	0.035194	standard
2.11079	0.128025	standard
2.12095	0.185938	standard
2.13098	0.12952	standard
2.14026	0.0420212	standard
2.14135	0.040902	standard
2.14787	0.005968	standard
2.15807	0.00231339	standard
2.47416	0.00504517	standard
2.49106	0.195198	standard
2.50075	0.423462	standard
2.50997	0.148306	standard
2.51089	0.145835	standard
2.52762	0.00393624	standard
3.1086	0.00535071	standard
3.11905	0.00855278	standard
3.1254	0.156157	standard
3.12612	0.15682	standard
3.13616	0.220687	standard
3.14551	0.14394	standard
3.14675	0.142846	standard
3.153	0.00928192	standard
3.16333	0.00543569	standard
4.11315	0.170772	standard
4.1228	0.504465	standard
4.13246	0.504465	standard
4.14211	0.170772	standard
1.24481	0.506529	standard
1.25386	1.00716	standard
1.2629	0.506529	standard
2.0858	0.00204039	standard
2.09567	0.00565024	standard
2.10131	0.0322925	standard
2.10333	0.0354813	standard
2.11138	0.127308	standard
2.12098	0.186558	standard
2.13039	0.131169	standard
2.13904	0.0410421	standard
2.14019	0.0395214	standard
2.14623	0.00597402	standard
2.15579	0.00230447	standard
2.47579	0.0050048	standard
2.4916	0.198825	standard
2.50073	0.424312	standard
2.50938	0.150132	standard
2.5102	0.147642	standard
2.52586	0.00394886	standard
3.11029	0.00536667	standard
3.12023	0.00866345	standard
3.12594	0.15218	standard
3.12676	0.152974	standard
3.13604	0.221044	standard
3.14491	0.144468	standard
3.14606	0.14337	standard
3.15193	0.00925808	standard
3.16165	0.0054387	standard
4.11409	0.169689	standard
4.1231	0.504945	standard
4.13216	0.504939	standard
4.14122	0.171082	standard
1.24584	0.499333	standard
1.2539	1.00022	standard
1.26191	0.499377	standard
2.08976	0.00202445	standard
2.09852	0.00560896	standard
2.10359	0.032374	standard
2.10531	0.0353679	standard
2.11251	0.126758	standard
2.12099	0.185552	standard
2.12939	0.129261	standard
2.13704	0.0396629	standard
2.13814	0.0381861	standard
2.14345	0.00587257	standard
2.15203	0.0021804	standard
2.47857	0.00492175	standard
2.49259	0.187853	standard
2.5007	0.419411	standard
2.5085	0.152813	standard
2.50909	0.151127	standard
2.52308	0.00395086	standard
3.11316	0.00531672	standard
3.12184	0.00861953	standard
3.12699	0.148481	standard
3.12779	0.149481	standard
3.1361	0.214541	standard
3.14392	0.144627	standard
3.14487	0.1436	standard
3.15016	0.00907275	standard
3.15877	0.00536966	standard
4.11558	0.167222	standard
4.1236	0.497792	standard
4.13163	0.497789	standard
4.13968	0.167204	standard
1.24626	0.502443	standard
1.2539	1.00024	standard
1.26148	0.499028	standard
2.09145	0.00203145	standard
2.09972	0.00557616	standard
2.10448	0.0327728	standard
2.1061	0.0353842	standard
2.11297	0.127835	standard
2.12098	0.182901	standard
2.12896	0.128632	standard
2.13625	0.0398056	standard
2.13724	0.0384453	standard
2.14227	0.005914	standard
2.15034	0.00217949	standard
2.47966	0.00487973	standard
2.49304	0.193788	standard
2.50069	0.420896	standard
2.50813	0.156487	standard
2.50856	0.155091	standard
2.52189	0.00401487	standard
3.11435	0.00531569	standard
3.12251	0.00859781	standard
3.1275	0.150933	standard
3.12818	0.151705	standard
3.13603	0.218624	standard
3.14353	0.146251	standard
3.14437	0.145313	standard
3.14936	0.00919502	standard
3.15758	0.00536364	standard
4.11623	0.169063	standard
4.12383	0.497435	standard
4.13143	0.497435	standard
4.13904	0.169063	standard
1.24666	0.502469	standard
1.2539	1.00026	standard
1.26111	0.498628	standard
2.09293	0.00203441	standard
2.10078	0.00563421	standard
2.10537	0.0329734	standard
2.10689	0.0356168	standard
2.11337	0.127545	standard
2.12098	0.18287	standard
2.12856	0.128836	standard
2.13544	0.0391534	standard
2.13647	0.037357	standard
2.14123	0.005822	standard
2.14895	0.00217043	standard
2.48075	0.00481476	standard
2.49344	0.19038	standard
2.50069	0.422815	standard
2.50769	0.1535	standard
2.50821	0.15175	standard
2.5208	0.00407784	standard
3.11534	0.00530467	standard
3.12323	0.00862584	standard
3.12787	0.148014	standard
3.1286	0.148885	standard
3.13604	0.215535	standard
3.14311	0.143676	standard
3.14399	0.142626	standard
3.14868	0.00914373	standard
3.15649	0.00536566	standard
4.11677	0.166896	standard
4.12399	0.497043	standard
4.13123	0.497039	standard
4.13849	0.166876	standard
1.24729	0.497751	standard
1.2539	1.0003	standard
1.26045	0.504751	standard
2.09551	0.00204146	standard
2.10264	0.005635	standard
2.10675	0.032746	standard
2.10819	0.0354676	standard
2.11414	0.126726	standard
2.12104	0.18426	standard
2.12791	0.129432	standard
2.13414	0.0391087	standard
2.13509	0.0372134	standard
2.13938	0.00581296	standard
2.14637	0.00216947	standard
2.48254	0.00473679	standard
2.49403	0.183013	standard
2.50068	0.419158	standard
2.50709	0.155858	standard
2.50752	0.154483	standard
2.51892	0.00420686	standard
3.11723	0.00531271	standard
3.12429	0.00856689	standard
3.12872	0.156138	standard
3.12915	0.156693	standard
3.136	0.213086	standard
3.14254	0.149402	standard
3.14318	0.148577	standard
3.1475	0.00915199	standard
3.15461	0.00536366	standard
4.11776	0.166521	standard
4.12436	0.503176	standard
4.1309	0.503176	standard
4.1375	0.166521	standard
1.24832	0.49585	standard
1.2539	1.00037	standard
1.25945	0.502551	standard
2.09948	0.00208645	standard
2.1055	0.00569878	standard
2.10903	0.0335197	standard
2.11017	0.0363976	standard
2.11524	0.128965	standard
2.12107	0.180206	standard
2.12685	0.128412	standard
2.13215	0.0390123	standard
2.13291	0.0374892	standard
2.13662	0.00582363	standard
2.14251	0.00220446	standard
2.48531	0.00450183	standard
2.49508	0.182563	standard
2.50067	0.42349	standard
2.50607	0.155645	standard
2.50649	0.154373	standard
2.51614	0.00438278	standard
3.1201	0.00533173	standard
3.12612	0.00866757	standard
3.12976	0.154355	standard
3.13018	0.155002	standard
3.13596	0.217194	standard
3.14142	0.146953	standard
3.14202	0.146007	standard
3.14572	0.00907423	standard
3.15173	0.00535966	standard
4.1193	0.169556	standard
4.12485	0.504047	standard
4.13041	0.504047	standard
4.13596	0.169556	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Ethyl-4-aminobutyrate

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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