2-Aminoethylphosphonic-acid

Simulation outputs:

InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)

Parameter

Value

Field strength

499.84(MHz)

RMSD of the fit

0.01444

Temperature

298 K

7.4

InChI

InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)

Note 1

8,9?10,11

Note 2

31P coupling

Additional coupling constants

Spin	Coupling constant
8	11.567
9	11.567
10	16.494
11	16.494

Sample description:

Compound	Type	Concentration
2-aminoethylphosphonic 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
8	3.168	-12.4	7.932	7.932
9	0	3.168	7.932	7.932
10	0	0	1.761	-12.4
11	0	0	0	1.761

Spectra

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

PPM	Amplitude	Peak Type
1.72883	0.485189	standard
1.74466	0.93494	standard
1.76114	0.914174	standard
1.77763	0.93494	standard
1.79346	0.485191	standard
3.14043	0.491729	standard
3.15634	1.00013	standard
3.16326	0.677923	standard
3.17235	0.677926	standard
3.17927	1.00013	standard
3.19518	0.491729	standard
1.34526	0.404548	standard
1.54388	0.908141	standard
1.74625	0.943901	standard
1.95585	0.931354	standard
2.14733	0.601394	standard
2.8403	0.606179	standard
3.0378	1.0	standard
3.12435	0.784545	standard
3.24373	0.675177	standard
3.32078	0.989307	standard
3.51792	0.413988	standard
1.48626	0.430755	standard
1.61803	0.918686	standard
1.75477	0.920968	standard
1.89264	0.931257	standard
2.02303	0.547991	standard
2.94605	0.55435	standard
3.07859	1.0	standard
3.13592	0.730536	standard
3.21201	0.662025	standard
3.26881	0.98784	standard
3.40057	0.438523	standard
1.55594	0.444215	standard
1.65482	0.923348	standard
1.75763	0.915921	standard
1.8608	0.932433	standard
1.9591	0.528365	standard
3.00023	0.534646	standard
3.09967	1.0	standard
3.14276	0.710923	standard
3.19963	0.66147	standard
3.24264	0.990618	standard
3.34165	0.451046	standard
1.57908	0.448734	standard
1.66695	0.924552	standard
1.75839	0.914811	standard
1.85006	0.932549	standard
1.93754	0.522968	standard
3.01843	0.528888	standard
3.10688	1.0	standard
3.14515	0.705817	standard
3.19569	0.661819	standard
3.23404	0.991361	standard
3.32206	0.455421	standard
1.59749	0.452218	standard
1.67664	0.926185	standard
1.75894	0.913953	standard
1.84144	0.933312	standard
1.92021	0.518129	standard
3.03308	0.524807	standard
3.1127	1.00001	standard
3.14716	0.7022	standard
3.19266	0.662495	standard
3.22718	0.992237	standard
3.30646	0.458831	standard
1.6799	0.46879	standard
1.71947	0.930991	standard
1.76065	0.912407	standard
1.80188	0.934454	standard
1.84134	0.500902	standard
3.09983	0.507627	standard
3.13963	1.0	standard
3.1569	0.688162	standard
3.17963	0.668775	standard
3.19693	0.996109	standard
3.23665	0.475446	standard
1.70711	0.479579	standard
1.7335	0.93368	standard
1.76095	0.913466	standard
1.78844	0.934792	standard
1.81477	0.490379	standard
3.12239	0.49706	standard
3.14885	1.0	standard
3.16044	0.680231	standard
3.17558	0.675743	standard
3.18706	0.999711	standard
3.2136	0.486189	standard
1.72071	0.485079	standard
1.74049	0.934708	standard
1.7611	0.914578	standard
1.7817	0.934709	standard
1.80148	0.48508	standard
3.13364	0.491618	standard
3.15353	1.0	standard
3.16216	0.677962	standard
3.17355	0.677968	standard
3.18218	1.0	standard
3.20207	0.491617	standard
1.72884	0.485148	standard
1.74466	0.934892	standard
1.76114	0.914655	standard
1.77763	0.934893	standard
1.79345	0.485148	standard
3.14043	0.491685	standard
3.15634	1.00016	standard
3.16325	0.677954	standard
3.17236	0.677957	standard
3.17927	1.00016	standard
3.19518	0.491684	standard
1.7342	0.484796	standard
1.74741	0.933479	standard
1.76114	0.916073	standard
1.77488	0.933479	standard
1.78809	0.484796	standard
3.14498	0.491598	standard
3.1582	0.999016	standard
3.164	0.676433	standard
3.17157	0.677811	standard
3.17731	1.00005	standard
3.19059	0.490871	standard
1.73804	0.484863	standard
1.74942	0.935307	standard
1.76114	0.917832	standard
1.77297	0.935067	standard
1.78424	0.485449	standard
3.14823	0.492033	standard
3.15957	1.00001	standard
3.16454	0.677637	standard
3.17097	0.677638	standard
3.17594	1.00001	standard
3.18728	0.492032	standard
1.73962	0.484751	standard
1.75021	0.934768	standard
1.76114	0.911675	standard
1.77218	0.934514	standard
1.78267	0.485383	standard
3.14947	0.49123	standard
3.16012	1.00041	standard
3.16468	0.678136	standard
3.17083	0.678136	standard
3.1754	1.00041	standard
3.18604	0.49123	standard
1.741	0.485126	standard
1.75089	0.934923	standard
1.76119	0.914574	standard
1.7715	0.934923	standard
1.78139	0.485126	standard
3.15065	0.491661	standard
3.16059	1.00016	standard
3.16491	0.677849	standard
3.1706	0.677849	standard
3.17492	1.00016	standard
3.18487	0.491661	standard
1.74323	0.484879	standard
1.75204	0.934714	standard
1.76117	0.911985	standard
1.77035	0.93456	standard
1.77911	0.485608	standard
3.15254	0.491411	standard
3.16139	1.00025	standard
3.16521	0.67876	standard
3.17024	0.676349	standard
3.17413	0.998727	standard
3.18293	0.492149	standard
1.74416	0.484917	standard
1.75252	0.934278	standard
1.76117	0.914984	standard
1.76987	0.934117	standard
1.77818	0.484927	standard
3.15332	0.491442	standard
3.16172	1.00028	standard
3.16532	0.679352	standard
3.17013	0.676026	standard
3.17379	0.99871	standard
3.18214	0.491464	standard
1.74504	0.485057	standard
1.75295	0.934786	standard
1.76119	0.9145	standard
1.76944	0.934786	standard
1.77735	0.485057	standard
3.15407	0.491623	standard
3.16203	1.00025	standard
3.16548	0.678868	standard
3.16997	0.676269	standard
3.17349	0.998574	standard
3.18139	0.492501	standard
1.74653	0.485266	standard
1.7537	0.933836	standard
1.76119	0.909109	standard
1.76869	0.933836	standard
1.77586	0.485266	standard
3.15529	0.491245	standard
3.1625	0.999106	standard
3.16566	0.675393	standard
3.16981	0.679346	standard
3.17292	1.00092	standard
3.18018	0.491296	standard
1.74877	0.48461	standard
1.75486	0.932396	standard
1.76119	0.912405	standard
1.76753	0.932396	standard
1.77362	0.48461	standard
3.15723	0.491699	standard
3.1633	0.996663	standard
3.16602	0.67291	standard
3.16951	0.680905	standard
3.17211	1.001	standard
3.17828	0.490568	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:

2-Aminoethylphosphonic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help