N-Benzylethanolamine

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01913
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H13NO/c11-7-6-10-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
	Note 1	17,18?19,20
	Note 2	aromatics (12,13,14,15,16) all have same chemical shift!

Sample description:

Compound	Type	Concentration
N-Benzylethanolamine	Solute	75uM
DSS	Reference	15uM
bis-Tris-d19	Buffer	11mM
NaCl	.	150mM
NaN3	.	0.04%.
Na Formate	.	200uM

Show/Hide Spin System Matrix

Spin System Matrix

	12	13	14	15	16	17	18	19	20	21	22
12	7.495	7.0	7.0	1.5	1.5	0	0	0	0	0	0
13	0	7.495	1.5	7.0	0.5	0	0	0	0	0	0
14	0	0	7.495	0.5	7.0	0	0	0	0	0	0
15	0	0	0	7.495	1.5	0	0	0	0	0	0
16	0	0	0	0	7.495	0	0	0	0	0	0
17	0	0	0	0	0	3.206	-14.0	5.348	5.348	0	0
18	0	0	0	0	0	0	3.206	5.348	5.348	0	0
19	0	0	0	0	0	0	0	3.844	-14.0	0	0
20	0	0	0	0	0	0	0	0	3.844	0	0
21	0	0	0	0	0	0	0	0	0	4.278	-14.0
22	0	0	0	0	0	0	0	0	0	0	4.278

Spectra

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

PPM	Amplitude	Peak Type
3.19696	0.066991	standard
3.20565	0.118245	standard
3.21433	0.066992	standard
3.83533	0.067009	standard
3.84401	0.118309	standard
3.85263	0.0670943	standard
4.2782	0.214034	standard
7.49511	1.0	standard
3.07799	0.0483071	standard
3.19751	0.10744	standard
3.31981	0.0913351	standard
3.73004	0.0923861	standard
3.85244	0.109617	standard
3.97523	0.0529521	standard
4.27815	0.217949	standard
7.49511	1.0	standard
3.11643	0.053519	standard
3.20049	0.113041	standard
3.28564	0.082276	standard
3.76396	0.0828131	standard
3.84917	0.114009	standard
3.93347	0.0551401	standard
4.27818	0.215761	standard
7.49511	1.0	standard
3.13864	0.056652	standard
3.20255	0.115463	standard
3.26704	0.0782021	standard
3.78255	0.078585	standard
3.84708	0.115994	standard
3.91096	0.0574671	standard
4.2782	0.214994	standard
7.49511	1.0	standard
3.14623	0.0577701	standard
3.20319	0.116134	standard
3.26064	0.076953	standard
3.78899	0.077198	standard
3.84649	0.116543	standard
3.90342	0.0583561	standard
4.2782	0.214779	standard
7.49511	1.0	standard
3.15218	0.0586541	standard
3.20366	0.116516	standard
3.25547	0.075935	standard
3.79418	0.076186	standard
3.84601	0.116859	standard
3.89737	0.0591092	standard
4.27819	0.214695	standard
7.49511	1.0	standard
3.17927	0.0627729	standard
3.20518	0.118085	standard
3.23119	0.071439	standard
3.81841	0.071427	standard
3.84448	0.118082	standard
3.87034	0.062933	standard
4.2782	0.213995	standard
7.49511	1.0	standard
3.18818	0.0647068	standard
3.20546	0.11816	standard
3.22283	0.0697376	standard
3.82682	0.0698046	standard
3.84417	0.118252	standard
3.86143	0.0648161	standard
4.2782	0.213405	standard
7.49511	1.0	standard
3.1926	0.0654661	standard
3.20555	0.11843	standard
3.21857	0.0685885	standard
3.83108	0.0686505	standard
3.84408	0.118488	standard
3.857	0.0655058	standard
4.2782	0.213853	standard
7.49511	1.0	standard
3.19524	0.0666492	standard
3.2056	0.11849	standard
3.21601	0.067381	standard
3.83365	0.067503	standard
3.84401	0.118609	standard
3.85437	0.0666432	standard
4.2782	0.213816	standard
7.49511	1.0	standard
3.19697	0.066989	standard
3.20565	0.118246	standard
3.21432	0.06699	standard
3.83533	0.067008	standard
3.84401	0.118314	standard
3.85263	0.0670933	standard
4.2782	0.214037	standard
7.49511	1.0	standard
3.19822	0.0669927	standard
3.20565	0.118507	standard
3.21307	0.0669927	standard
3.83653	0.0669351	standard
3.84398	0.118455	standard
3.85143	0.0669157	standard
4.2782	0.213763	standard
7.49511	1.0	standard
3.1987	0.0669488	standard
3.20565	0.11846	standard
3.21259	0.0669488	standard
3.83702	0.066983	standard
3.84396	0.118567	standard
3.85085	0.0671185	standard
4.2782	0.213746	standard
7.49511	1.0	standard
3.19919	0.0671098	standard
3.20564	0.118452	standard
3.21221	0.06678	standard
3.83745	0.0669461	standard
3.84396	0.118499	standard
3.85047	0.0669471	standard
4.2782	0.213737	standard
7.49511	1.0	standard
3.19991	0.0669601	standard
3.20569	0.118493	standard
3.21148	0.0669601	standard
3.83817	0.0669759	standard
3.84396	0.11857	standard
3.84969	0.0671358	standard
4.2782	0.213742	standard
7.49511	1.0	standard
3.2002	0.0669014	standard
3.2057	0.118518	standard
3.21114	0.0670675	standard
3.83846	0.0669055	standard
3.84396	0.118519	standard
3.8494	0.0670705	standard
4.2782	0.213744	standard
7.49511	1.0	standard
3.20049	0.0669546	standard
3.20569	0.118494	standard
3.2109	0.0669546	standard
3.83875	0.0669727	standard
3.84396	0.118596	standard
3.84911	0.0671453	standard
4.2782	0.213731	standard
7.49511	1.0	standard
3.20169	0.0669129	standard
3.20569	0.118512	standard
3.2097	0.0669129	standard
3.8399	0.0667136	standard
3.84396	0.11851	standard
3.84791	0.0672511	standard
4.2782	0.213712	standard
7.49511	1.0	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

N-Benzylethanolamine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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