1-3-Diaminopropane

Simulation outputs:

	Parameter	Value
	Field strength	600.13(MHz)
	RMSD of the fit	0.01801
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2
	pKa	9.69
	pKa	7.93
	Note 1	high pH. dissolved DAP in D2O.

Sample description:

Compound	Type	Concentration
1,3-diaminopropane	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	0.1%

Show/Hide Spin System Matrix

Spin System Matrix

	6	7	8	9	10	11
6	1.704	-15.575	8.455	8.041	10.583	7.9
7	0	1.71	9.499	5.117	9.322	7.111
8	0	0	2.778	-11.744	-0.049	0.424
9	0	0	0	2.778	0.532	0.046
10	0	0	0	0	2.778	-12.145
11	0	0	0	0	0	2.779

Spectra

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

PPM	Amplitude	Peak Type
1.67949	0.0708994	standard
1.69309	0.234789	standard
1.70667	0.336666	standard
1.72033	0.24305	standard
1.73407	0.0785182	standard
2.76478	0.515601	standard
2.77847	1.00009	standard
2.79211	0.487202	standard
1.49895	0.164848	standard
1.69057	0.312398	standard
1.88612	0.331001	standard
2.03951	0.154906	standard
2.0649	0.154082	standard
2.60487	0.743244	standard
2.78723	1.0	standard
2.97018	0.348174	standard
1.43626	0.0511181	standard
1.56163	0.183217	standard
1.69418	0.322541	standard
1.83149	0.289536	standard
1.95272	0.117426	standard
2.65432	0.649354	standard
2.78529	1.0	standard
2.91473	0.380103	standard
1.49994	0.0539491	standard
1.59848	0.194245	standard
1.69862	0.32815	standard
1.8016	0.276251	standard
1.89832	0.104542	standard
2.68245	0.604932	standard
2.78305	1.0	standard
2.88212	0.402479	standard
1.52186	0.0554701	standard
1.61078	0.19826	standard
1.70006	0.329609	standard
1.79143	0.272437	standard
1.87878	0.100992	standard
2.69228	0.591636	standard
2.78223	1.0	standard
2.87082	0.41096	standard
1.53981	0.0569501	standard
1.62057	0.201916	standard
1.70112	0.3313	standard
1.7833	0.270152	standard
1.86286	0.0984023	standard
2.70035	0.582042	standard
2.78157	1.0	standard
2.86171	0.418098	standard
1.62357	0.065392	standard
1.66458	0.221409	standard
1.70519	0.339765	standard
1.74626	0.259263	standard
1.78717	0.088016	standard
2.73826	0.543365	standard
2.77922	1.00001	standard
2.81995	0.458468	standard
1.65159	0.068428	standard
1.67896	0.230397	standard
1.7061	0.340067	standard
1.73347	0.251882	standard
1.76086	0.0840881	standard
2.75142	0.528172	standard
2.77876	1.00004	standard
2.80598	0.472313	standard
1.66559	0.0701422	standard
1.68605	0.233173	standard
1.70643	0.340506	standard
1.72694	0.248202	standard
1.74754	0.0815003	standard
2.75808	0.520415	standard
2.77859	1.0	standard
2.79903	0.482423	standard
1.67391	0.0715717	standard
1.69026	0.234381	standard
1.70659	0.340166	standard
1.72299	0.245054	standard
1.73945	0.0796391	standard
2.7621	0.516979	standard
2.77852	1.00002	standard
2.79486	0.487313	standard
1.67949	0.0709244	standard
1.69307	0.23487	standard
1.70667	0.336641	standard
1.72034	0.243503	standard
1.73407	0.0785382	standard
2.76478	0.515618	standard
2.77847	1.00009	standard
2.79211	0.487229	standard
1.66097	0.004588	standard
1.68347	0.0696678	standard
1.6951	0.231903	standard
1.70674	0.337082	standard
1.71843	0.242276	standard
1.73023	0.0777683	standard
2.76672	0.5175	standard
2.77844	1.00027	standard
2.79014	0.489737	standard
1.66389	0.00464837	standard
1.68508	0.0687593	standard
1.69587	0.229049	standard
1.70677	0.334884	standard
1.71765	0.241315	standard
1.72865	0.0777671	standard
2.76748	0.518344	standard
2.77844	1.00028	standard
2.78933	0.488112	standard
1.66642	0.004713	standard
1.6865	0.0678766	standard
1.6966	0.227687	standard
1.70677	0.332855	standard
1.71699	0.24121	standard
1.72732	0.0777594	standard
2.76816	0.519268	standard
2.77844	1.00027	standard
2.78864	0.487524	standard
1.67076	0.00493523	standard
1.68886	0.0659255	standard
1.69776	0.22178	standard
1.70679	0.328825	standard
1.71588	0.23851	standard
1.72504	0.0773312	standard
2.7693	0.519398	standard
2.77843	1.00017	standard
2.7875	0.485755	standard
1.67257	0.005011	standard
1.68992	0.0651217	standard
1.69826	0.21936	standard
1.70681	0.325423	standard
1.7154	0.237621	standard
1.72406	0.0771306	standard
2.76976	0.520276	standard
2.77843	1.00018	standard
2.78702	0.484778	standard
1.67422	0.00514145	standard
1.69088	0.0652953	standard
1.69867	0.215557	standard
1.70681	0.321527	standard
1.71499	0.236151	standard
1.72321	0.0785796	standard
2.7702	0.522226	standard
2.77841	1.00001	standard
2.78658	0.482935	standard
1.67703	0.005408	standard
1.6924	0.0665278	standard
1.69947	0.209167	standard
1.70682	0.316764	standard
1.71423	0.236416	standard
1.72178	0.0800316	standard
2.77095	0.524461	standard
2.7784	1.0	standard
2.78586	0.48245	standard
1.6814	0.00585103	standard
1.6882	0.0146026	standard
1.69498	0.0644866	standard
1.70076	0.194104	standard
1.70685	0.297845	standard
1.7131	0.229171	standard
1.71947	0.0810884	standard
2.77208	0.526851	standard
2.77841	1.00002	standard
2.78467	0.478815	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulations:

Simulation: simulation_2

External links:

1-3-Diaminopropane

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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