3-(1-Methyl-1H-pyrazol-3-yl)aniline

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.00681
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H11N3/c1-13-6-5-10(12-13)8-3-2-4-9(11)7-8/h2-7H,11H2,1H3
	Note 1	None

Sample description:

Compound	Type	Concentration
3-(1-Methyl-1H-pyrazol-3-yl)aniline	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

	14	15	16	17	18	19	20	21	22
14	3.914	-14.0	-14.0	0	0	0	0	0	0
15	0	3.914	-14.0	0	0	0	0	0	0
16	0	0	3.914	0	0	0	0	0	0
17	0	0	0	7.3	8.288	7.962	0	0	0
18	0	0	0	0	6.845	1.036	0	0	2.038
19	0	0	0	0	0	7.234	0	0	1.55
20	0	0	0	0	0	0	6.674	2.533	0
21	0	0	0	0	0	0	0	7.65	0
22	0	0	0	0	0	0	0	0	7.218

Spectra

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

PPM	Amplitude	Peak Type
3.91398	1.0	standard
6.67165	0.190347	standard
6.67564	0.190349	standard
6.83822	0.0935517	standard
6.85176	0.099035	standard
7.21801	0.200875	standard
7.22067	0.163852	standard
7.22615	0.112227	standard
7.23974	0.137254	standard
7.28766	0.106602	standard
7.30117	0.160488	standard
7.31448	0.0685096	standard
7.64804	0.190327	standard
7.65203	0.190327	standard
3.91398	1.0	standard
6.6432	0.199004	standard
6.70341	0.231599	standard
6.82294	0.09324	standard
6.89667	0.0932431	standard
6.9601	0.11	standard
7.21497	0.616609	standard
7.36512	0.134922	standard
7.6203	0.206367	standard
7.68123	0.185875	standard
3.91398	1.0	standard
6.65301	0.190478	standard
6.69377	0.207236	standard
6.78027	0.075097	standard
6.84033	0.0788051	standard
6.88873	0.0946221	standard
6.92726	0.087439	standard
7.00002	0.0275201	standard
7.2296	0.527174	standard
7.33677	0.133773	standard
7.47274	0.0243173	standard
7.63014	0.198352	standard
7.67067	0.186512	standard
3.91398	1.0	standard
6.65824	0.18835	standard
6.68869	0.199222	standard
6.76915	0.05134	standard
6.79669	0.0795959	standard
6.83123	0.0641071	standard
6.85258	0.072535	standard
6.87946	0.099223	standard
6.90839	0.0786263	standard
6.96887	0.0188731	standard
7.23953	0.475247	standard
7.3243	0.131633	standard
7.42635	0.0266801	standard
7.63503	0.195492	standard
7.66545	0.186927	standard
3.91398	1.0	standard
6.65994	0.188104	standard
6.68705	0.196318	standard
6.7787	0.051322	standard
6.80184	0.082205	standard
6.83051	0.0616476	standard
6.85494	0.071874	standard
6.87679	0.102635	standard
6.90194	0.0760894	standard
6.95896	0.0161471	standard
7.24146	0.43104	standard
7.32039	0.130268	standard
7.41111	0.028375	standard
7.63666	0.19437	standard
7.66375	0.18709	standard
3.91398	1.0	standard
6.66137	0.187999	standard
6.68569	0.195088	standard
6.74789	0.0152831	standard
6.78612	0.052084	standard
6.80597	0.0844971	standard
6.83042	0.0606144	standard
6.85634	0.071974	standard
6.87472	0.106079	standard
6.89658	0.0749046	standard
6.95132	0.0139171	standard
7.24688	0.382753	standard
7.31748	0.12942	standard
7.3991	0.030107	standard
7.638	0.19383	standard
7.66232	0.187217	standard
3.91398	1.0	standard
6.66754	0.190274	standard
6.67975	0.190321	standard
6.8247	0.092949	standard
6.8326	0.0665296	standard
6.86331	0.1108	standard
6.92384	0.00309125	standard
7.21707	0.238499	standard
7.24804	0.186818	standard
7.26677	0.162595	standard
7.30614	0.133025	standard
7.34692	0.042598	standard
7.64393	0.190107	standard
7.65614	0.190097	standard
3.91398	1.0	standard
6.66954	0.189354	standard
6.67775	0.189368	standard
6.83126	0.0991562	standard
6.85796	0.10473	standard
7.21975	0.261451	standard
7.24444	0.162745	standard
7.277	0.111635	standard
7.30298	0.131305	standard
7.33016	0.046582	standard
7.64593	0.189277	standard
7.65414	0.189274	standard
3.91398	1.0	standard
6.67059	0.18973	standard
6.6767	0.189736	standard
6.83475	0.0968118	standard
6.85491	0.101138	standard
7.21887	0.24092	standard
7.22171	0.248731	standard
7.2422	0.150279	standard
7.28214	0.113786	standard
7.30219	0.147043	standard
7.32181	0.0577959	standard
7.64698	0.189686	standard
7.65309	0.189684	standard
3.91398	1.0	standard
6.67126	0.18989	standard
6.67613	0.189893	standard
6.83675	0.0940298	standard
6.8531	0.0994379	standard
7.21796	0.207785	standard
7.2216	0.206324	standard
7.24074	0.141784	standard
7.28538	0.110047	standard
7.30151	0.156884	standard
7.31741	0.0649872	standard
7.64756	0.189861	standard
7.65242	0.189861	standard
3.91398	1.0	standard
6.67165	0.190348	standard
6.67564	0.19035	standard
6.83822	0.0935527	standard
6.85176	0.099036	standard
7.21801	0.200877	standard
7.22067	0.163855	standard
7.22615	0.112229	standard
7.23974	0.137256	standard
7.28766	0.106602	standard
7.30117	0.160488	standard
7.31448	0.0685096	standard
7.64804	0.190328	standard
7.65203	0.190328	standard
3.91398	1.0	standard
6.67193	0.190516	standard
6.67536	0.190517	standard
6.83922	0.0940311	standard
6.85087	0.0987372	standard
7.21804	0.199814	standard
7.22016	0.154068	standard
7.22744	0.106055	standard
7.23891	0.133669	standard
7.28935	0.10299	standard
7.30094	0.160863	standard
7.31245	0.0710614	standard
7.64832	0.190501	standard
7.65175	0.190501	standard
3.91398	1.0	standard
6.67203	0.189949	standard
6.67527	0.18995	standard
6.83937	0.0925026	standard
6.85023	0.0970925	standard
7.21807	0.198407	standard
7.2201	0.149945	standard
7.22785	0.105414	standard
7.23862	0.130966	standard
7.29004	0.101862	standard
7.30086	0.161718	standard
7.31156	0.0720015	standard
7.64842	0.189936	standard
7.65166	0.189936	standard
3.91398	1.0	standard
6.67212	0.189729	standard
6.67517	0.18973	standard
6.83975	0.0933008	standard
6.84993	0.0976322	standard
7.21807	0.196862	standard
7.21994	0.148287	standard
7.22827	0.104142	standard
7.23832	0.128816	standard
7.29064	0.100856	standard
7.30078	0.162409	standard
7.31086	0.0727771	standard
7.64851	0.189717	standard
7.65156	0.189717	standard
3.91398	1.0	standard
6.67231	0.19	standard
6.67498	0.19	standard
6.84073	0.0931334	standard
6.84943	0.0959489	standard
7.21808	0.197641	standard
7.229	0.103823	standard
7.23783	0.125669	standard
7.29168	0.099205	standard
7.3007	0.162914	standard
7.30967	0.0755358	standard
7.6487	0.189991	standard
7.65137	0.189991	standard
3.91398	1.0	standard
6.67241	0.189574	standard
6.67498	0.189575	standard
6.84099	0.0955734	standard
6.84919	0.0955754	standard
7.21811	0.198625	standard
7.22919	0.103327	standard
7.23772	0.12665	standard
7.29213	0.0967609	standard
7.30065	0.163223	standard
7.30913	0.0763485	standard
7.6487	0.189566	standard
7.65127	0.189566	standard
3.91398	1.0	standard
6.6724	0.189024	standard
6.67489	0.189024	standard
6.84129	0.0949298	standard
6.84889	0.0949308	standard
7.21811	0.19779	standard
7.22954	0.103169	standard
7.23752	0.126384	standard
7.29247	0.096378	standard
7.30065	0.162871	standard
7.30873	0.0767894	standard
7.64879	0.189016	standard
7.65128	0.189016	standard
3.91398	1.0	standard
6.67269	0.188927	standard
6.6746	0.188927	standard
6.84185	0.0964749	standard
6.84806	0.0934071	standard
6.84848	0.0930205	standard
7.21817	0.195899	standard
7.23051	0.104165	standard
7.23668	0.122765	standard
7.29426	0.0940001	standard
7.30051	0.165672	standard
7.30675	0.0788354	standard
7.64908	0.188923	standard
7.65099	0.188923	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-(1-Methyl-1H-pyrazol-3-yl)aniline

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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