4-Guanidinobutyric-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01213
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
	Note 1	13,14?15,16

Sample description:

Compound	Type	Concentration
4-Guanidinobutyric 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

	11	12	13	14	15	16
11	1.816	-12.4	7.328	7.328	7.047	7.047
12	0	1.816	7.328	7.328	7.047	7.047
13	0	0	2.234	-12.4	0	0
14	0	0	0	2.234	0	0
15	0	0	0	0	3.18	-12.4
16	0	0	0	0	0	3.18

Spectra

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

PPM	Amplitude	Peak Type
1.78718	0.129636	standard
1.80151	0.481601	standard
1.81588	0.734026	standard
1.83024	0.515103	standard
1.84456	0.146452	standard
2.21919	0.543065	standard
2.23383	0.984084	standard
2.24848	0.475323	standard
3.16567	0.515204	standard
3.17976	1.00047	standard
3.19382	0.515697	standard
1.39009	0.041996	standard
1.47068	0.0620191	standard
1.5538	0.123109	standard
1.63265	0.241679	standard
1.79198	0.537726	standard
1.94261	0.562093	standard
1.95808	0.564509	standard
2.09239	1.0	standard
2.23543	0.830796	standard
2.39972	0.214535	standard
2.46968	0.135622	standard
2.74205	0.0322111	standard
3.02949	0.513493	standard
3.18033	0.935502	standard
3.35267	0.395403	standard
1.54422	0.054178	standard
1.58152	0.067493	standard
1.69204	0.278486	standard
1.80478	0.577736	standard
1.91682	0.557673	standard
2.00966	0.243225	standard
2.02781	0.264309	standard
2.1352	0.73283	standard
2.23658	0.770403	standard
2.34959	0.234877	standard
2.3825	0.183258	standard
2.8084	0.0124181	standard
3.07426	0.568854	standard
3.18146	1.0	standard
3.29754	0.442153	standard
1.61886	0.0628972	standard
1.6382	0.0714434	standard
1.72254	0.302957	standard
1.80897	0.587617	standard
1.89484	0.518914	standard
1.96998	0.187259	standard
1.98345	0.192584	standard
2.15343	0.64892	standard
2.23657	0.759337	standard
2.32345	0.25761	standard
3.09755	0.572575	standard
3.18153	1.00001	standard
3.26854	0.456606	standard
1.64371	0.067418	standard
1.65722	0.0741731	standard
1.73265	0.315936	standard
1.8101	0.597888	standard
1.88701	0.511354	standard
1.95623	0.175992	standard
1.96639	0.178116	standard
2.16115	0.628144	standard
2.23657	0.768654	standard
2.31457	0.273116	standard
3.10578	0.569412	standard
3.18136	1.00001	standard
3.25873	0.463336	standard
1.67242	0.0772976	standard
1.74082	0.329364	standard
1.8109	0.609411	standard
1.88058	0.509615	standard
1.94519	0.169698	standard
1.95197	0.170414	standard
2.16762	0.614443	standard
2.23659	0.783806	standard
2.30743	0.288621	standard
3.11258	0.564482	standard
3.18115	1.00001	standard
3.25083	0.467274	standard
1.74288	0.104505	standard
1.7786	0.424458	standard
1.81433	0.693419	standard
1.84999	0.517965	standard
1.88547	0.15737	standard
2.19873	0.57192	standard
2.23509	0.918542	standard
2.27155	0.402591	standard
3.14511	0.534634	standard
3.18012	1.00001	standard
3.21517	0.496935	standard
1.76758	0.118482	standard
1.79143	0.46104	standard
1.81532	0.719971	standard
1.83922	0.516891	standard
1.863	0.151563	standard
2.20994	0.558271	standard
2.23427	0.961721	standard
2.25867	0.443943	standard
3.15648	0.519339	standard
3.17989	1.00003	standard
3.20329	0.510887	standard
1.77986	0.126209	standard
1.79776	0.474686	standard
1.8157	0.729181	standard
1.83363	0.516075	standard
1.85154	0.14792	standard
2.21571	0.548466	standard
2.23396	0.97601	standard
2.25224	0.461589	standard
3.1622	0.514503	standard
3.1798	1.0	standard
3.19735	0.514835	standard
1.78718	0.129583	standard
1.80151	0.482684	standard
1.81588	0.733881	standard
1.83024	0.514986	standard
1.84456	0.146411	standard
2.21924	0.543212	standard
2.23383	0.983967	standard
2.24848	0.475242	standard
3.16567	0.515105	standard
3.17976	1.00047	standard
3.1938	0.515274	standard
1.79203	0.131531	standard
1.80401	0.484905	standard
1.81598	0.737181	standard
1.8279	0.514299	standard
1.83986	0.14635	standard
2.22157	0.53787	standard
2.23375	0.989023	standard
2.24595	0.481063	standard
3.16797	0.515368	standard
3.17975	1.00038	standard
3.19145	0.51567	standard
1.79555	0.132891	standard
1.80577	0.495397	standard
1.81601	0.737864	standard
1.82628	0.507416	standard
1.83655	0.145143	standard
2.22327	0.529787	standard
2.23372	0.98915	standard
2.24417	0.493463	standard
3.16965	0.514731	standard
3.17971	1.0	standard
3.18976	0.514747	standard
1.79693	0.133141	standard
1.80646	0.494309	standard
1.81605	0.740549	standard
1.82561	0.507527	standard
1.83516	0.144636	standard
2.22396	0.528377	standard
2.23369	0.99102	standard
2.24347	0.494212	standard
3.17032	0.514788	standard
3.17971	1.0	standard
3.18907	0.514792	standard
1.79812	0.133223	standard
1.80709	0.496736	standard
1.81606	0.736634	standard
1.82504	0.507174	standard
1.83397	0.144155	standard
2.22456	0.527108	standard
2.23367	0.992616	standard
2.24279	0.494482	standard
3.17089	0.515173	standard
3.17971	1.0	standard
3.18847	0.514845	standard
1.80015	0.136765	standard
1.8081	0.501343	standard
1.81608	0.736869	standard
1.82406	0.501469	standard
1.83204	0.143908	standard
2.22555	0.517532	standard
2.23367	0.992071	standard
2.24179	0.505627	standard
3.17188	0.5153	standard
3.17971	1.0	standard
3.18748	0.514841	standard
1.80099	0.13734	standard
1.80854	0.501837	standard
1.81611	0.738632	standard
1.82365	0.502026	standard
1.8312	0.14184	standard
2.22594	0.514263	standard
2.23365	0.992611	standard
2.24135	0.507924	standard
3.17228	0.515124	standard
3.17971	1.0	standard
3.18709	0.51459	standard
1.80174	0.136628	standard
1.80894	0.500835	standard
1.81612	0.740244	standard
1.82329	0.502628	standard
1.83045	0.141019	standard
2.22633	0.514392	standard
2.23362	0.995966	standard
2.24095	0.507945	standard
3.17268	0.515297	standard
3.17971	1.0	standard
3.18674	0.515302	standard
1.80307	0.137589	standard
1.80958	0.502844	standard
1.81613	0.741197	standard
1.82265	0.501249	standard
1.82917	0.140586	standard
2.22698	0.516031	standard
2.23362	0.995644	standard
2.24026	0.508315	standard
3.17327	0.514962	standard
3.17971	1.0	standard
3.18605	0.515709	standard
1.80505	0.139126	standard
1.81061	0.502223	standard
1.81614	0.742137	standard
1.82168	0.502353	standard
1.82714	0.13964	standard
2.22797	0.511457	standard
2.23362	0.994581	standard
2.23927	0.511458	standard
3.17426	0.515011	standard
3.17971	1.0	standard
3.18506	0.515896	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Guanidinobutyric-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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