DL-3-aminoisobutyric acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00641
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
	Note 1	Oscar Li

Sample description:

Compound	Type	Concentration
DL-3-aminoisobutyric acid	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	8	9	10	11	12	13
8	1.18	0	-12.4	0	0	7.282
9	0	1.18	0	0	0	7.282
10	0	0	1.18	0	0	7.282
11	0	0	0	3.016	-12.769	5.135
12	0	0	0	0	3.087	8.781
13	0	0	0	0	0	2.592

Spectra

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

PPM	Amplitude	Peak Type
1.17288	1.00003	standard
1.18745	0.999934	standard
2.55646	0.0231009	standard
2.57107	0.0773749	standard
2.58178	0.091917	standard
2.58551	0.113926	standard
2.58767	0.103663	standard
2.59882	0.115564	standard
2.60254	0.0938553	standard
2.61324	0.0806591	standard
2.62789	0.0256323	standard
2.99544	0.113069	standard
3.00583	0.120119	standard
3.02102	0.23597	standard
3.03141	0.225155	standard
3.06783	0.232599	standard
3.08529	0.220637	standard
3.09333	0.124482	standard
3.11077	0.110665	standard
1.08977	0.763069	standard
1.26032	1.0	standard
1.59268	0.0138341	standard
1.72688	0.00709912	standard
2.14981	0.0297821	standard
2.30846	0.065167	standard
2.3456	0.0681751	standard
2.48843	0.120975	standard
2.6509	0.136413	standard
2.82467	0.152863	standard
2.98467	0.855115	standard
3.11464	0.28853	standard
3.1791	0.195438	standard
1.11924	0.834304	standard
1.2362	1.00001	standard
2.29389	0.024153	standard
2.42183	0.065646	standard
2.52409	0.116168	standard
2.63751	0.130177	standard
2.75458	0.099985	standard
2.87367	0.0613331	standard
3.00253	0.782529	standard
3.09366	0.29556	standard
3.13601	0.241282	standard
3.34604	0.014697	standard
1.13425	0.876931	standard
1.22333	1.0	standard
2.36792	0.0228843	standard
2.46036	0.0674512	standard
2.54291	0.115795	standard
2.62826	0.13161	standard
2.71756	0.0932634	standard
2.80622	0.0361494	standard
2.85324	0.0181121	standard
2.92333	0.040187	standard
3.01282	0.731941	standard
3.08024	0.298131	standard
3.11634	0.261032	standard
3.27463	0.020267	standard
1.13931	0.891864	standard
1.21884	1.00001	standard
2.39271	0.0226655	standard
2.47448	0.068564	standard
2.54933	0.115416	standard
2.62493	0.132158	standard
2.70452	0.0916931	standard
2.78392	0.0328862	standard
2.87342	0.018715	standard
2.93531	0.041857	standard
3.0166	0.682822	standard
3.0752	0.297768	standard
3.11031	0.264354	standard
3.15575	0.0356351	standard
3.25124	0.023359	standard
1.14339	0.904655	standard
1.21518	1.00002	standard
2.4126	0.022578	standard
2.48597	0.0694141	standard
2.55439	0.115233	standard
2.62198	0.132049	standard
2.69393	0.0911597	standard
2.76575	0.0310305	standard
2.88908	0.021189	standard
2.94481	0.0441332	standard
3.01982	0.61561	standard
3.07101	0.297285	standard
3.10576	0.265589	standard
3.14795	0.038221	standard
3.23274	0.0265832	standard
1.16184	0.960445	standard
1.19811	1.00009	standard
2.50247	0.022835	standard
2.53911	0.0721808	standard
2.57486	0.113876	standard
2.60805	0.124927	standard
2.64423	0.0860315	standard
2.68061	0.026215	standard
2.95843	0.0552023	standard
2.98546	0.0699451	standard
3.02218	0.315439	standard
3.04797	0.535171	standard
3.0894	0.251815	standard
3.1105	0.069982	standard
3.15315	0.0581852	standard
1.16801	0.98915	standard
1.1922	1.00001	standard
2.53249	0.0222393	standard
2.55684	0.0732705	standard
2.57516	0.091869	standard
2.58086	0.112308	standard
2.60305	0.120895	standard
2.60884	0.097577	standard
2.6271	0.0856971	standard
2.65138	0.0266564	standard
2.9798	0.0831508	standard
2.99745	0.0929266	standard
3.02233	0.275099	standard
3.03996	0.252888	standard
3.05759	0.279687	standard
3.08633	0.238703	standard
3.10003	0.096074	standard
3.12883	0.082196	standard
1.17109	0.993698	standard
1.18923	1.00001	standard
2.54745	0.0227051	standard
2.5657	0.073996	standard
2.57921	0.0910645	standard
2.58374	0.113964	standard
2.58631	0.1038	standard
2.60043	0.11752	standard
2.60497	0.0956823	standard
2.61844	0.0824639	standard
2.63671	0.0259581	standard
2.98979	0.101071	standard
3.00286	0.108767	standard
3.02172	0.251389	standard
3.03478	0.233655	standard
3.06376	0.248273	standard
3.08549	0.22753	standard
3.09562	0.113427	standard
3.1174	0.098635	standard
1.17289	1.00014	standard
1.18745	0.999663	standard
2.55646	0.0230919	standard
2.57107	0.077344	standard
2.58178	0.0918713	standard
2.58551	0.113871	standard
2.58767	0.103608	standard
2.59882	0.115509	standard
2.60254	0.0938093	standard
2.61324	0.0806259	standard
2.62789	0.0256223	standard
2.99544	0.113049	standard
3.00583	0.120093	standard
3.02102	0.235876	standard
3.03141	0.225069	standard
3.06783	0.23251	standard
3.08529	0.220574	standard
3.09331	0.124483	standard
3.11077	0.110645	standard
1.17414	1.00015	standard
1.18623	1.00016	standard
2.56241	0.0236428	standard
2.57462	0.0770329	standard
2.58349	0.0913464	standard
2.58658	0.113516	standard
2.58863	0.101739	standard
2.5958	0.101131	standard
2.59776	0.114445	standard
2.60089	0.0926906	standard
2.60978	0.0789142	standard
2.62195	0.0253664	standard
2.9991	0.121787	standard
3.00772	0.127857	standard
3.02042	0.224353	standard
3.02903	0.217484	standard
3.0707	0.220263	standard
3.08521	0.215654	standard
3.09189	0.131931	standard
3.1065	0.119311	standard
1.17498	1.00021	standard
1.18539	1.00021	standard
2.56667	0.0237146	standard
2.57715	0.077923	standard
2.58466	0.0910898	standard
2.58746	0.113762	standard
2.58917	0.101917	standard
2.59526	0.101673	standard
2.59696	0.113794	standard
2.59967	0.0921803	standard
2.60728	0.0782303	standard
2.61769	0.0248379	standard
3.00168	0.128476	standard
3.009	0.133827	standard
3.01993	0.216691	standard
3.02725	0.212093	standard
3.07279	0.211604	standard
3.08529	0.212024	standard
3.091	0.137705	standard
3.10353	0.12637	standard
1.17535	1.00001	standard
1.18504	0.998983	standard
2.56835	0.0237207	standard
2.57814	0.0779722	standard
2.58515	0.09125	standard
2.58775	0.112751	standard
2.58943	0.100874	standard
2.595	0.100712	standard
2.59667	0.113325	standard
2.59916	0.0922852	standard
2.60629	0.0778516	standard
2.616	0.0247568	standard
3.00267	0.131153	standard
3.0095	0.136068	standard
3.01973	0.213176	standard
3.02655	0.209376	standard
3.07368	0.207739	standard
3.08529	0.209662	standard
3.09061	0.140102	standard
3.10234	0.129251	standard
1.17565	1.00001	standard
1.18475	0.998842	standard
2.56994	0.0237979	standard
2.57902	0.0777814	standard
2.58563	0.0917901	standard
2.58807	0.114418	standard
2.58946	0.102823	standard
2.59494	0.102522	standard
2.59634	0.113445	standard
2.59879	0.0916224	standard
2.6054	0.0778547	standard
2.61452	0.0247168	standard
3.00356	0.133542	standard
3.01	0.138223	standard
3.01953	0.2107	standard
3.02596	0.207073	standard
3.07447	0.205229	standard
3.08539	0.208611	standard
3.09031	0.142272	standard
3.10135	0.131432	standard
1.17615	1.00001	standard
1.18425	0.998531	standard
2.57241	0.024243	standard
2.58051	0.077516	standard
2.58636	0.0913741	standard
2.58853	0.114149	standard
2.58984	0.10196	standard
2.59452	0.100319	standard
2.59597	0.113348	standard
2.59809	0.0914819	standard
2.60392	0.077834	standard
2.61204	0.0246396	standard
3.00495	0.137632	standard
3.01069	0.141873	standard
3.01913	0.206585	standard
3.02487	0.203284	standard
3.07576	0.200581	standard
3.08549	0.205073	standard
3.08992	0.145412	standard
3.09966	0.135509	standard
1.17637	1.00064	standard
1.18405	1.00064	standard
2.5734	0.0242696	standard
2.5811	0.0779685	standard
2.58669	0.0918663	standard
2.58873	0.11426	standard
2.58995	0.102479	standard
2.59442	0.10087	standard
2.59578	0.113992	standard
2.59772	0.0927395	standard
2.60332	0.0779608	standard
2.61105	0.0242536	standard
3.00554	0.1397	standard
3.01099	0.143723	standard
3.01903	0.205528	standard
3.02437	0.202412	standard
3.07626	0.198843	standard
3.08549	0.204405	standard
3.08973	0.147178	standard
3.09897	0.137723	standard
1.17654	1.00001	standard
1.18385	0.998183	standard
2.57439	0.0242418	standard
2.58169	0.0779803	standard
2.58694	0.0918824	standard
2.58885	0.113683	standard
2.5901	0.101121	standard
2.59432	0.100884	standard
2.59556	0.112936	standard
2.59752	0.0914213	standard
2.6028	0.0779304	standard
2.61006	0.02425	standard
3.00604	0.140993	standard
3.01119	0.144845	standard
3.01883	0.203321	standard
3.02398	0.200296	standard
3.07675	0.196818	standard
3.08559	0.203352	standard
3.08953	0.148789	standard
3.09827	0.138863	standard
1.17692	0.997805	standard
1.18348	1.00001	standard
2.57598	0.0242178	standard
2.58265	0.0781278	standard
2.58742	0.0914969	standard
2.58914	0.113583	standard
2.59034	0.100079	standard
2.59419	0.102092	standard
2.59526	0.114032	standard
2.59704	0.091259	standard
2.6018	0.0781233	standard
2.60847	0.0242179	standard
3.00703	0.143701	standard
3.01168	0.147308	standard
3.01863	0.200603	standard
3.02328	0.197741	standard
3.07765	0.194096	standard
3.08559	0.200712	standard
3.08923	0.15086	standard
3.09718	0.141241	standard
1.17744	1.00001	standard
1.18299	1.00001	standard
2.57846	0.0241836	standard
2.58413	0.0780733	standard
2.5882	0.0924287	standard
2.58965	0.11255	standard
2.59064	0.100575	standard
2.59379	0.0994847	standard
2.59484	0.112634	standard
2.59629	0.0917839	standard
2.60036	0.0776656	standard
2.606	0.0242028	standard
3.00842	0.148086	standard
3.01228	0.151273	standard
3.01824	0.196606	standard
3.02209	0.194025	standard
3.07904	0.189905	standard
3.08579	0.19719	standard
3.08884	0.154913	standard
3.0956	0.145041	standard

View GSD Peaks

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

DL-3-aminoisobutyric acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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