Triethylenetetramine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.08592
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2
	Note 1	confirmed HSQC,HMBC

Sample description:

Compound	Type	Concentration
triethylenetetramine	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	15	16	19	20	21	22	13	14	17	18
11	3.216	-14.7	5.909	5.909	0	0	0	0	0	0	0	0
12	0	3.217	5.909	5.909	0	0	0	0	0	0	0	0
15	0	0	3.119	-14.0	0	0	0	0	0	0	0	0
16	0	0	0	3.119	0	0	0	0	0	0	0	0
19	0	0	0	0	3.041	-12.4	7.4	7.4	0	0	0	0
20	0	0	0	0	0	3.041	7.4	7.4	0	0	0	0
21	0	0	0	0	0	0	3.041	-12.4	0	0	0	0
22	0	0	0	0	0	0	0	3.041	0	0	0	0
13	0	0	0	0	0	0	0	0	3.216	-14.7	5.909	5.909
14	0	0	0	0	0	0	0	0	0	3.217	5.909	5.909
17	0	0	0	0	0	0	0	0	0	0	3.119	-14.0
18	0	0	0	0	0	0	0	0	0	0	0	3.119

Spectra

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

PPM	Amplitude	Peak Type
3.04095	1.0	standard
3.10412	0.130824	standard
3.10587	0.137131	standard
3.11745	0.368008	standard
3.13115	0.297649	standard
3.15812	0.00642256	standard
3.17728	0.006357	standard
3.20426	0.297364	standard
3.21796	0.367521	standard
3.22954	0.136366	standard
3.23129	0.13004	standard
3.0413	0.813727	standard
3.16754	1.0	standard
3.04089	0.986982	standard
3.12915	0.469747	standard
3.16764	1.0	standard
3.30389	0.058926	standard
3.37109	0.0207021	standard
3.40441	0.0203221	standard
3.04109	1.00001	standard
3.122	0.401548	standard
3.16561	0.760953	standard
3.21325	0.386614	standard
3.28418	0.0639971	standard
3.35128	0.026327	standard
3.04098	1.00001	standard
3.12112	0.383733	standard
3.16043	0.655546	standard
3.17493	0.65405	standard
3.21416	0.371595	standard
3.27765	0.0675158	standard
3.33386	0.029319	standard
3.041	1.00002	standard
3.12063	0.367232	standard
3.15823	0.593761	standard
3.17717	0.592753	standard
3.21469	0.357129	standard
3.27284	0.074303	standard
3.32001	0.0328745	standard
3.04095	1.0	standard
3.07379	0.0842575	standard
3.089	0.104788	standard
3.10166	0.122027	standard
3.11554	0.236128	standard
3.14228	0.371926	standard
3.16419	0.115636	standard
3.1712	0.115371	standard
3.19318	0.371626	standard
3.21986	0.232983	standard
3.2337	0.116845	standard
3.24633	0.0961298	standard
3.2613	0.0654106	standard
3.04095	1.0	standard
3.09139	0.0945973	standard
3.0981	0.110842	standard
3.11619	0.288494	standard
3.13764	0.320339	standard
3.19777	0.319587	standard
3.21929	0.285381	standard
3.23731	0.108296	standard
3.244	0.0910492	standard
3.04095	1.0	standard
3.09945	0.113605	standard
3.10291	0.124124	standard
3.11683	0.335536	standard
3.13369	0.305857	standard
3.1677	0.013522	standard
3.20172	0.305383	standard
3.21865	0.334392	standard
3.2325	0.12293	standard
3.23596	0.112205	standard
3.04095	1.0	standard
3.10411	0.130744	standard
3.10587	0.137034	standard
3.11745	0.367909	standard
3.13115	0.297461	standard
3.15814	0.00658892	standard
3.17728	0.00647925	standard
3.20426	0.297148	standard
3.21796	0.367411	standard
3.22954	0.136326	standard
3.23129	0.129984	standard
3.04095	1.0	standard
3.10784	0.149935	standard
3.1179	0.383683	standard
3.12931	0.291059	standard
3.15197	0.00555767	standard
3.18344	0.00546892	standard
3.2061	0.290656	standard
3.21754	0.382258	standard
3.22757	0.149545	standard
3.04095	1.0	standard
3.10924	0.16195	standard
3.11817	0.392714	standard
3.12793	0.286287	standard
3.14741	0.00502504	standard
3.188	0.00495189	standard
3.20749	0.286111	standard
3.21724	0.392506	standard
3.22617	0.161616	standard
3.04095	1.0	standard
3.10985	0.168224	standard
3.11829	0.398783	standard
3.12738	0.284822	standard
3.14564	0.00495865	standard
3.18978	0.00479487	standard
3.20803	0.284605	standard
3.21716	0.397174	standard
3.22555	0.163485	standard
3.04095	1.0	standard
3.11048	0.166048	standard
3.11839	0.40084	standard
3.12688	0.281387	standard
3.14406	0.00473078	standard
3.19136	0.00466178	standard
3.20853	0.281168	standard
3.21704	0.398589	standard
3.22504	0.170496	standard
3.04095	1.0	standard
3.11143	0.177611	standard
3.1185	0.401993	standard
3.12604	0.278472	standard
3.14138	0.0044646	standard
3.19413	0.0044286	standard
3.20937	0.278162	standard
3.21695	0.404358	standard
3.22409	0.177211	standard
3.04095	1.0	standard
3.11176	0.182064	standard
3.11854	0.405066	standard
3.12574	0.276184	standard
3.14017	0.00419312	standard
3.19524	0.00412541	standard
3.20972	0.277943	standard
3.21689	0.405249	standard
3.22365	0.181999	standard
3.04095	1.0	standard
3.11216	0.180111	standard
3.11859	0.406498	standard
3.1254	0.27587	standard
3.13919	0.00419027	standard
3.19632	0.00416727	standard
3.21001	0.275749	standard
3.21683	0.403366	standard
3.22325	0.18	standard
3.04095	1.0	standard
3.1128	0.183886	standard
3.11865	0.403826	standard
3.1248	0.272866	standard
3.13731	0.00406708	standard
3.1981	0.00401808	standard
3.21061	0.272843	standard
3.21676	0.403701	standard
3.22268	0.190203	standard
3.04095	1.0	standard
3.11377	0.193085	standard
3.11875	0.405161	standard
3.12396	0.268724	standard
3.13456	0.00403731	standard
3.20085	0.00399929	standard
3.21145	0.268646	standard
3.21666	0.405083	standard
3.22164	0.193014	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Triethylenetetramine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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