2-[2-[2-[2-(Bis(carboxymethyl)amino)ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01857
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
	Note 1	Oscar Li

Sample description:

Compound	Type	Concentration
2-[2-[2-[2-(Bis(carboxymethyl)amino)ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid	solute	100mM
D2O	solvent	100.0%
DSS	reference	0.01mg/mL
sodium phosphate	buffer	50mM
sodium azide	cytocide	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	27	28	29	30	31	32	33	34	35	36	37	38	39	40	41	42	43	44	45	46
27	3.499	-12.4	0	0	4.803	4.803	0	0	0	0	0	0	0	0	0	0	0	0	0	0
28	0	3.499	0	0	4.803	4.803	0	0	0	0	0	0	0	0	0	0	0	0	0	0
29	0	0	3.499	-12.4	0	0	4.803	4.803	0	0	0	0	0	0	0	0	0	0	0	0
30	0	0	0	3.499	0	0	4.803	4.803	0	0	0	0	0	0	0	0	0	0	0	0
31	0	0	0	0	3.888	-12.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0
32	0	0	0	0	0	3.888	0	0	0	0	0	0	0	0	0	0	0	0	0	0
33	0	0	0	0	0	0	3.888	-12.4	0	0	0	0	0	0	0	0	0	0	0	0
34	0	0	0	0	0	0	0	3.888	0	0	0	0	0	0	0	0	0	0	0	0
35	0	0	0	0	0	0	0	0	3.701	-12.4	0	0	0	0	0	0	0	0	0	0
36	0	0	0	0	0	0	0	0	0	3.701	0	0	0	0	0	0	0	0	0	0
37	0	0	0	0	0	0	0	0	0	0	3.701	-12.4	0	0	0	0	0	0	0	0
38	0	0	0	0	0	0	0	0	0	0	0	3.701	0	0	0	0	0	0	0	0
39	0	0	0	0	0	0	0	0	0	0	0	0	3.85	-12.4	0	0	0	0	0	0
40	0	0	0	0	0	0	0	0	0	0	0	0	0	3.85	0	0	0	0	0	0
41	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.85	-12.4	0	0	0	0
42	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.85	0	0	0	0
43	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.85	-12.4	0	0
44	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.85	0	0
45	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.85	-12.4
46	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.85

Spectra

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

PPM	Amplitude	Peak Type
3.48901	0.145001	standard
3.49849	0.266703	standard
3.50798	0.148942	standard
3.70113	0.497712	standard
3.84971	1.0	standard
3.87844	0.158222	standard
3.88792	0.27199	standard
3.89738	0.148658	standard
3.4957	0.207431	standard
3.60008	0.25549	standard
3.70229	0.524912	standard
3.84994	1.0	standard
3.4186	0.0920971	standard
3.49391	0.214085	standard
3.56862	0.192923	standard
3.70133	0.477418	standard
3.84944	1.0	standard
3.4371	0.099654	standard
3.4949	0.221287	standard
3.55271	0.170571	standard
3.70119	0.458619	standard
3.84914	1.0	standard
3.94723	0.125106	standard
3.44383	0.101376	standard
3.49548	0.221385	standard
3.54724	0.162725	standard
3.70117	0.448965	standard
3.8491	1.0	standard
3.94124	0.124574	standard
3.44935	0.102722	standard
3.49597	0.221044	standard
3.5428	0.156645	standard
3.70115	0.440684	standard
3.84921	1.0	standard
3.88694	0.317679	standard
3.93611	0.123719	standard
3.47431	0.128847	standard
3.49789	0.256017	standard
3.52149	0.157053	standard
3.70113	0.484268	standard
3.84979	1.00001	standard
3.88835	0.286369	standard
3.91197	0.140636	standard
3.48253	0.13812	standard
3.49828	0.264136	standard
3.51405	0.154829	standard
3.70113	0.49466	standard
3.84972	1.0	standard
3.87202	0.19595	standard
3.88808	0.278615	standard
3.90384	0.145491	standard
3.48657	0.141692	standard
3.49842	0.265506	standard
3.51028	0.151855	standard
3.70113	0.496126	standard
3.84971	1.0	standard
3.87609	0.168839	standard
3.88798	0.274064	standard
3.89981	0.146412	standard
3.48901	0.144579	standard
3.49849	0.265741	standard
3.50798	0.1484	standard
3.70113	0.496495	standard
3.84971	1.0	standard
3.87844	0.1581	standard
3.88792	0.270814	standard
3.89738	0.148167	standard
3.49067	0.145928	standard
3.49854	0.267504	standard
3.50641	0.148387	standard
3.70113	0.497437	standard
3.84971	1.0	standard
3.88002	0.154337	standard
3.8879	0.270576	standard
3.89582	0.14803	standard
3.49179	0.147238	standard
3.49854	0.267045	standard
3.50529	0.147749	standard
3.70113	0.497121	standard
3.84971	1.0	standard
3.8811	0.151689	standard
3.88785	0.269543	standard
3.89464	0.148593	standard
3.49229	0.147326	standard
3.49854	0.267913	standard
3.5049	0.147417	standard
3.70113	0.497574	standard
3.84971	1.0	standard
3.88159	0.15137	standard
3.88785	0.270149	standard
3.89421	0.148566	standard
3.49268	0.147261	standard
3.49854	0.267135	standard
3.50451	0.147074	standard
3.70113	0.497053	standard
3.84971	1.0	standard
3.88198	0.150713	standard
3.88785	0.269257	standard
3.89382	0.148325	standard
3.49331	0.147413	standard
3.49857	0.267715	standard
3.50382	0.147499	standard
3.70113	0.497585	standard
3.84971	1.0	standard
3.88256	0.149575	standard
3.88785	0.268907	standard
3.89313	0.148395	standard
3.4936	0.147575	standard
3.49859	0.267899	standard
3.50358	0.147356	standard
3.70113	0.497319	standard
3.84971	1.0	standard
3.88286	0.149232	standard
3.88785	0.268602	standard
3.89284	0.148509	standard
3.49385	0.14738	standard
3.49859	0.26803	standard
3.50334	0.147485	standard
3.70113	0.498152	standard
3.84971	1.0	standard
3.8831	0.149118	standard
3.88785	0.269023	standard
3.89259	0.148698	standard
3.49429	0.1473	standard
3.49859	0.26754	standard
3.5029	0.147371	standard
3.70113	0.497562	standard
3.84971	1.0	standard
3.88355	0.148801	standard
3.88785	0.268325	standard
3.89215	0.14819	standard
3.49497	0.147712	standard
3.49859	0.267657	standard
3.50221	0.147626	standard
3.70113	0.497663	standard
3.84971	1.0	standard
3.88418	0.148229	standard
3.88785	0.267825	standard
3.89146	0.14805	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-[2-[2-[2-(Bis(carboxymethyl)amino)ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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