2,7-Dimethyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01788
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H8F3N3/c1-5-3-8-13-7(9(10,11)12)4-6(2)15(8)14-5/h3-4H,1-2H3
	Note 1	22?23
	Note 2	16,17,18?19,20,21

Sample description:

Compound	Type	Concentration
2,7-Dimethyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine	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

	16	17	18	19	20	21	22	23
16	2.632	-14.0	-14.0	0	0	0	0	0
17	0	2.632	-14.0	0	0	0	0	0
18	0	0	2.632	0	0	0	0	0
19	0	0	0	2.497	-14.0	-14.0	0	1.2
20	0	0	0	0	2.497	-14.0	0	1.2
21	0	0	0	0	0	2.497	0	1.2
22	0	0	0	0	0	0	6.601	0
23	0	0	0	0	0	0	0	7.353

Spectra

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

PPM	Amplitude	Peak Type
2.49713	0.738994	standard
2.49768	0.73897	standard
2.6317	1.0	standard
6.60154	0.332969	standard
7.35262	0.203763	standard
7.35356	0.204197	standard
2.50423	0.746073	standard
2.63154	1.0	standard
6.60154	0.32208	standard
7.34558	0.197503	standard
7.36071	0.197497	standard
2.49464	0.739099	standard
2.50117	0.740497	standard
2.63167	1.0	standard
6.60154	0.328058	standard
7.3479	0.20086	standard
7.35818	0.200716	standard
2.49504	0.737668	standard
2.50011	0.738347	standard
2.63169	1.0	standard
6.60154	0.329994	standard
7.3493	0.201873	standard
7.35687	0.201965	standard
2.49538	0.738829	standard
2.4996	0.739143	standard
2.6317	1.0	standard
6.60154	0.33006	standard
7.34957	0.201956	standard
7.35643	0.201769	standard
2.49546	0.736807	standard
2.49943	0.737116	standard
2.6317	1.0	standard
6.60154	0.331461	standard
7.34996	0.202563	standard
7.35606	0.202376	standard
2.49654	0.739186	standard
2.49829	0.739251	standard
2.6317	1.0	standard
6.60154	0.331953	standard
7.35141	0.202552	standard
7.35463	0.202518	standard
2.49682	0.739618	standard
2.49798	0.739577	standard
2.6317	1.0	standard
6.60154	0.332782	standard
7.3519	0.202558	standard
7.35414	0.202509	standard
2.49699	0.738308	standard
2.49785	0.738462	standard
2.6317	1.0	standard
6.60154	0.332126	standard
7.35215	0.201127	standard
7.3539	0.20116	standard
2.49706	0.739354	standard
2.49775	0.739351	standard
2.6317	1.0	standard
6.60154	0.332149	standard
7.35238	0.201813	standard
7.35373	0.202152	standard
2.49713	0.739488	standard
2.49768	0.739448	standard
2.6317	1.0	standard
6.60154	0.332628	standard
7.35261	0.203935	standard
7.35356	0.20421	standard
2.49701	0.721202	standard
2.49781	0.721387	standard
2.6317	1.0	standard
6.60154	0.332129	standard
7.35263	0.204783	standard
7.35339	0.204663	standard
2.49719	0.739172	standard
2.49762	0.739197	standard
2.6317	1.0	standard
6.60154	0.333125	standard
7.35271	0.203947	standard
7.35346	0.204269	standard
2.49702	0.716535	standard
2.49779	0.71644	standard
2.6317	1.0	standard
6.60154	0.332863	standard
7.35267	0.204638	standard
7.35337	0.204644	standard
2.4971	0.721502	standard
2.49771	0.721423	standard
2.6317	1.0	standard
6.60154	0.332921	standard
7.35279	0.20572	standard
7.35326	0.205745	standard
2.4974	0.757452	standard
2.6317	1.0	standard
6.60154	0.332629	standard
7.35268	0.201133	standard
7.35337	0.201127	standard
2.49725	0.73902	standard
2.49757	0.739066	standard
2.6317	1.0	standard
6.60154	0.332265	standard
7.35282	0.203233	standard
7.35336	0.203903	standard
2.49715	0.711518	standard
2.49766	0.711572	standard
2.6317	1.0	standard
6.60154	0.332782	standard
7.35283	0.206583	standard
7.35313	0.206096	standard

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Guided Ideographic Spin System Model Optimization

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Web Services:

Simulation: simulation_1

External links:

2,7-Dimethyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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