5-Propyl-1H-pyrazol-3-ylamine

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02201
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H11N3/c1-2-3-5-4-6(7)9-8-5/h4H,2-3H2,1H3,(H3,7,8,9)
	Note 1	None

Sample description:

Compound	Type	Concentration
5-Propyl-1H-pyrazol-3-ylamine	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

	10	11	12	13	14	15	16	17
10	0.887	-14.0	-14.0	7.996	7.996	0	0	0
11	0	0.887	-14.0	7.996	7.996	0	0	0
12	0	0	0.887	7.996	7.996	0	0	0
13	0	0	0	1.595	-14.0	8.026	8.026	0
14	0	0	0	0	1.595	8.026	8.026	0
15	0	0	0	0	0	2.521	-14.0	0
16	0	0	0	0	0	0	2.521	0
17	0	0	0	0	0	0	0	5.585

Spectra

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

PPM	Amplitude	Peak Type
0.87391	0.498485	standard
0.887214	1.0	standard
0.900519	0.513495	standard
1.562	0.0480258	standard
1.57527	0.213196	standard
1.58863	0.412254	standard
1.60195	0.415541	standard
1.61527	0.211247	standard
1.62861	0.0462426	standard
2.50773	0.340046	standard
2.52111	0.667057	standard
2.53449	0.339037	standard
5.58557	0.658961	standard
0.68418	0.244873	standard
0.733227	0.209152	standard
0.765661	0.208437	standard
0.883907	1.0	standard
1.04135	0.730501	standard
1.16677	0.182157	standard
1.31525	0.27219	standard
1.49557	0.331157	standard
1.70291	0.285377	standard
1.87423	0.196291	standard
1.92346	0.106845	standard
2.07601	0.0709811	standard
2.35244	0.475141	standard
2.52314	0.624535	standard
2.70909	0.18653	standard
5.58557	0.926344	standard
0.750872	0.309942	standard
0.88404	1.0	standard
1.00224	0.697548	standard
1.2848	0.0928412	standard
1.4012	0.252	standard
1.5261	0.347452	standard
1.66449	0.317201	standard
1.78982	0.194775	standard
1.9257	0.058579	standard
2.40031	0.47814	standard
2.52446	0.677465	standard
2.65371	0.243936	standard
5.58557	0.910277	standard
0.784449	0.356821	standard
0.884095	1.00001	standard
0.977153	0.658055	standard
1.35607	0.075234	standard
1.4477	0.235853	standard
1.54534	0.360725	standard
1.64706	0.342077	standard
1.74344	0.191761	standard
1.8454	0.0540975	standard
2.42781	0.461888	standard
2.52473	0.702895	standard
2.6236	0.285724	standard
5.58557	0.858685	standard
0.795925	0.371216	standard
0.884157	1.0	standard
0.968414	0.640332	standard
1.38106	0.070598	standard
1.46381	0.230614	standard
1.55154	0.365763	standard
1.6413	0.348381	standard
1.72764	0.191112	standard
1.818	0.0524661	standard
2.43741	0.450319	standard
2.52441	0.707759	standard
2.61246	0.29689	standard
5.58557	0.831684	standard
0.805091	0.381162	standard
0.884318	1.0	standard
0.96118	0.622463	standard
1.40143	0.0666652	standard
1.47688	0.225746	standard
1.55623	0.368514	standard
1.63671	0.352821	standard
1.71492	0.190491	standard
1.79604	0.0509511	standard
2.44522	0.438237	standard
2.524	0.705431	standard
2.60333	0.303063	standard
5.58557	0.804561	standard
0.846474	0.439618	standard
0.886232	1.0	standard
0.926011	0.552879	standard
1.49633	0.0532913	standard
1.53593	0.215091	standard
1.57586	0.393241	standard
1.61583	0.382897	standard
1.65575	0.196555	standard
1.69575	0.0460217	standard
2.48191	0.377276	standard
2.52187	0.680189	standard
2.56184	0.320221	standard
5.58557	0.692431	standard
0.860249	0.466947	standard
0.886834	1.00002	standard
0.913435	0.537514	standard
1.52899	0.0503169	standard
1.55554	0.217412	standard
1.58221	0.40555	standard
1.60885	0.398918	standard
1.6355	0.201424	standard
1.66216	0.04553	standard
2.49469	0.357774	standard
2.5214	0.672014	standard
2.5481	0.328764	standard
5.58557	0.672444	standard
0.867097	0.482517	standard
0.887048	1.00015	standard
0.907025	0.530094	standard
1.54545	0.049297	standard
1.5654	0.219467	standard
1.58538	0.413086	standard
1.6054	0.403929	standard
1.62538	0.205801	standard
1.64536	0.0456322	standard
2.50119	0.348343	standard
2.52122	0.669794	standard
2.54126	0.334757	standard
5.58557	0.663752	standard
0.871174	0.493964	standard
0.887153	1.00034	standard
0.903141	0.517738	standard
1.55531	0.0491845	standard
1.57135	0.216563	standard
1.58731	0.412944	standard
1.60333	0.412078	standard
1.61931	0.208119	standard
1.6353	0.0449277	standard
2.5051	0.342051	standard
2.52116	0.66633	standard
2.53721	0.338595	standard
5.58557	0.660135	standard
0.87391	0.498208	standard
0.887214	1.0	standard
0.900519	0.51347	standard
1.562	0.0480459	standard
1.57527	0.213511	standard
1.58863	0.411766	standard
1.60195	0.415604	standard
1.61527	0.210889	standard
1.62861	0.0462528	standard
2.50773	0.340211	standard
2.52111	0.666902	standard
2.53449	0.338887	standard
5.58557	0.658485	standard
0.875815	0.504892	standard
0.887231	1.00014	standard
0.898664	0.51058	standard
1.56671	0.0479094	standard
1.57812	0.211983	standard
1.58954	0.41504	standard
1.60098	0.417749	standard
1.61242	0.213753	standard
1.62385	0.045776	standard
2.50961	0.339477	standard
2.52106	0.668119	standard
2.53256	0.339775	standard
5.58557	0.659191	standard
0.876608	0.504235	standard
0.887264	1.00133	standard
0.89792	0.507933	standard
1.56859	0.0478098	standard
1.57925	0.212606	standard
1.58992	0.416443	standard
1.60059	0.417269	standard
1.61128	0.213038	standard
1.62192	0.0459785	standard
2.51035	0.340318	standard
2.52106	0.667593	standard
2.53177	0.340468	standard
5.58557	0.657877	standard
0.877278	0.505585	standard
0.887264	1.00151	standard
0.89725	0.509048	standard
1.57028	0.0477435	standard
1.58024	0.212361	standard
1.59024	0.415864	standard
1.60024	0.418718	standard
1.61024	0.214099	standard
1.62023	0.0468412	standard
2.51105	0.339981	standard
2.52106	0.667242	standard
2.53107	0.340148	standard
5.58557	0.658273	standard
0.878392	0.508187	standard
0.887264	1.0019	standard
0.896136	0.511287	standard
1.57305	0.0468669	standard
1.5819	0.212864	standard
1.59079	0.418022	standard
1.59968	0.419555	standard
1.60857	0.213943	standard
1.61746	0.0468532	standard
2.51214	0.340309	standard
2.52106	0.66721	standard
2.52998	0.340365	standard
5.58557	0.658244	standard
0.878887	0.50839	standard
0.887264	1.00212	standard
0.89574	0.510479	standard
1.57414	0.0467991	standard
1.58259	0.212128	standard
1.59101	0.419073	standard
1.59945	0.419387	standard
1.60786	0.214508	standard
1.61627	0.0468851	standard
2.51263	0.340419	standard
2.52106	0.667934	standard
2.52949	0.340203	standard
5.58557	0.65882	standard
0.879283	0.509664	standard
0.887264	1.00234	standard
0.895269	0.511033	standard
1.57523	0.0468951	standard
1.58322	0.213227	standard
1.59123	0.420997	standard
1.59923	0.419067	standard
1.60722	0.215297	standard
1.61523	0.0469998	standard
2.51303	0.340714	standard
2.52106	0.668764	standard
2.52909	0.340575	standard
5.58557	0.659219	standard
0.881167	0.505081	standard
0.887313	1.0	standard
0.893484	0.507607	standard
1.57984	0.0467388	standard
1.58599	0.212934	standard
1.59214	0.41839	standard
1.59829	0.417736	standard
1.60445	0.213423	standard
1.61062	0.0465352	standard
2.51487	0.339552	standard
2.52101	0.666468	standard
2.52721	0.338149	standard
5.58557	0.654907	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

5-Propyl-1H-pyrazol-3-ylamine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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