4-(1-Methyl-1H-pyrazol-3-yl)aniline

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.00734
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H11N3/c1-13-7-6-10(12-13)8-2-4-9(11)5-3-8/h2-7H,11H2,1H3
	Note 1	None

Sample description:

Compound	Type	Concentration
4-(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	3.889	-14.0	-14.0	0	0	0	0	0	0
15	0	3.889	-14.0	0	0	0	0	0	0
16	0	0	3.889	0	0	0	0	0	0
17	0	0	0	6.904	1.5	8.943	0	0	0
18	0	0	0	0	6.904	0	8.943	0	0
19	0	0	0	0	0	7.601	1.5	0	0
20	0	0	0	0	0	0	7.601	0	0
21	0	0	0	0	0	0	0	6.597	1.898
22	0	0	0	0	0	0	0	0	7.62

Spectra

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

PPM	Amplitude	Peak Type
3.88899	1.0	standard
6.59576	0.204202	standard
6.59859	0.204202	standard
6.89677	0.28101	standard
6.91154	0.285206	standard
7.59405	0.286508	standard
7.60893	0.287129	standard
7.61884	0.215052	standard
7.62169	0.211034	standard
3.88899	1.0	standard
6.57583	0.204578	standard
6.61825	0.218536	standard
6.77501	0.206339	standard
6.99857	0.369936	standard
7.50742	0.385967	standard
7.59807	0.25351	standard
7.64232	0.23495	standard
7.72969	0.217829	standard
3.88899	1.0	standard
6.58296	0.203122	standard
6.61117	0.21128	standard
6.82222	0.228055	standard
6.97063	0.34059	standard
7.53522	0.353551	standard
7.606	0.244507	standard
7.63578	0.24641	standard
7.68267	0.251883	standard
3.88899	1.0	standard
6.58649	0.205136	standard
6.60761	0.206767	standard
6.84423	0.240912	standard
6.95537	0.32639	standard
7.55034	0.336939	standard
7.6099	0.240245	standard
7.63291	0.267077	standard
7.6606	0.275342	standard
3.88899	1.0	standard
6.58773	0.20505	standard
6.60645	0.206459	standard
6.85135	0.245406	standard
6.95012	0.321498	standard
7.55558	0.331441	standard
7.61118	0.240957	standard
7.63207	0.280052	standard
7.65338	0.2862	standard
3.88899	1.0	standard
6.58857	0.205075	standard
6.60558	0.205165	standard
6.85696	0.24893	standard
6.94585	0.31769	standard
7.55988	0.326977	standard
7.61218	0.241664	standard
7.63142	0.29708	standard
7.64758	0.297856	standard
3.88899	1.0	standard
6.59292	0.204382	standard
6.60142	0.204393	standard
6.88131	0.265057	standard
6.92571	0.300784	standard
7.57989	0.305603	standard
7.62437	0.469205	standard
3.88899	1.0	standard
6.59434	0.204272	standard
6.60001	0.204275	standard
6.88909	0.270675	standard
6.91872	0.294963	standard
7.58694	0.297922	standard
7.61687	0.468116	standard
3.88899	1.0	standard
6.59505	0.20423	standard
6.5993	0.204231	standard
6.89293	0.273687	standard
6.91518	0.291415	standard
7.59051	0.294699	standard
7.61283	0.315362	standard
7.61769	0.281677	standard
7.62228	0.228676	standard
3.88899	1.0	standard
6.5955	0.204889	standard
6.59885	0.204889	standard
6.8953	0.280489	standard
6.91301	0.285781	standard
7.59268	0.287231	standard
7.61042	0.295245	standard
7.61853	0.227192	standard
7.62193	0.216417	standard
3.88899	1.0	standard
6.59576	0.204203	standard
6.59859	0.204203	standard
6.89677	0.28101	standard
6.91154	0.285207	standard
7.59405	0.286509	standard
7.60893	0.28713	standard
7.61884	0.215053	standard
7.62169	0.211035	standard
3.88899	1.0	standard
6.59592	0.202915	standard
6.59842	0.202915	standard
6.89786	0.282736	standard
6.91055	0.283317	standard
7.59513	0.284408	standard
7.60784	0.285778	standard
7.61902	0.209515	standard
7.62153	0.207494	standard
3.88899	1.0	standard
6.59602	0.203229	standard
6.59833	0.203229	standard
6.89825	0.282589	standard
6.91006	0.284364	standard
7.59553	0.284126	standard
7.60734	0.285795	standard
7.61912	0.208557	standard
7.62143	0.207081	standard
3.88899	1.0	standard
6.59611	0.2042	standard
6.59823	0.2042	standard
6.89864	0.282283	standard
6.90977	0.282787	standard
7.59593	0.285489	standard
7.60694	0.287076	standard
7.61922	0.20861	standard
7.62134	0.207508	standard
3.88899	1.0	standard
6.59619	0.202287	standard
6.59816	0.202287	standard
6.89923	0.283214	standard
6.90918	0.283214	standard
7.59651	0.283503	standard
7.60636	0.284928	standard
7.61931	0.208453	standard
7.62115	0.207763	standard
3.88899	1.0	standard
6.59629	0.204865	standard
6.59805	0.204865	standard
6.89953	0.283812	standard
6.90888	0.283267	standard
7.59671	0.28248	standard
7.60606	0.285127	standard
7.6194	0.207658	standard
7.62116	0.207101	standard
3.88899	1.0	standard
6.59628	0.201674	standard
6.59807	0.201674	standard
6.89972	0.282433	standard
6.90869	0.282433	standard
7.59701	0.28474	standard
7.60587	0.283539	standard
7.61939	0.207342	standard
7.62106	0.206875	standard
3.88899	1.0	standard
6.59657	0.207699	standard
6.59777	0.207699	standard
6.90081	0.281825	standard
6.9076	0.28475	standard
7.59799	0.28298	standard
7.60478	0.285583	standard
7.61956	0.204501	standard
7.6209	0.204309	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-(1-Methyl-1H-pyrazol-3-yl)aniline

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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