1,5-Dimethyl-1H-pyrrole-2-carbonitrile

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02856
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H8N2/c1-6-3-4-7(5-8)9(6)2/h3-4H,1-2H3
	Note 1	10,11,12?13,14,15
	Note 2	16?17

Sample description:

Compound	Type	Concentration
1,5-Dimethyl-1H-pyrrole-2-carbonitrile	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	2.246	-14.0	-14.0	0	0	0	0	0
11	0	2.246	-14.0	0	0	0	0	0
12	0	0	2.246	0	0	0	0	0
13	0	0	0	3.626	-14.0	-14.0	0	0
14	0	0	0	0	3.626	-14.0	0	0
15	0	0	0	0	0	3.626	0	0
16	0	0	0	0	0	0	6.011	4.351
17	0	0	0	0	0	0	0	6.85

Spectra

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

PPM	Amplitude	Peak Type
2.24627	1.0	standard
3.62595	0.99988	standard
6.00703	0.174865	standard
6.01424	0.17476	standard
6.84635	0.175007	standard
6.85355	0.174872	standard
2.24627	0.999458	standard
3.62595	1.0	standard
5.95311	0.154425	standard
6.06135	0.194835	standard
6.79922	0.195384	standard
6.90746	0.154939	standard
2.24627	0.999334	standard
3.62595	1.0	standard
5.97311	0.161865	standard
6.04524	0.188092	standard
6.81544	0.188058	standard
6.88757	0.161669	standard
2.24627	1.0	standard
3.62595	0.999286	standard
5.98277	0.165409	standard
6.03685	0.183821	standard
6.82374	0.183998	standard
6.87781	0.164501	standard
2.24627	0.999701	standard
3.62595	1.0	standard
5.98592	0.167532	standard
6.03408	0.182152	standard
6.8266	0.182531	standard
6.87466	0.167683	standard
2.24627	1.0	standard
3.62595	0.999497	standard
5.98849	0.168612	standard
6.03181	0.181543	standard
6.82888	0.181407	standard
6.8721	0.168239	standard
2.24627	1.0	standard
3.62595	0.999416	standard
5.99973	0.174476	standard
6.02134	0.175344	standard
6.83924	0.175747	standard
6.86085	0.174235	standard
2.24627	1.0	standard
3.62595	0.999634	standard
6.00338	0.174787	standard
6.01779	0.174792	standard
6.8428	0.174928	standard
6.8572	0.174819	standard
2.24627	1.0	standard
3.62595	0.99977	standard
6.00526	0.175026	standard
6.01601	0.175026	standard
6.84457	0.174897	standard
6.85543	0.175117	standard
2.24627	1.0	standard
3.62595	0.999758	standard
6.00634	0.174631	standard
6.01503	0.174816	standard
6.84566	0.1751	standard
6.85424	0.174896	standard
2.24627	1.0	standard
3.62595	0.999977	standard
6.00703	0.174714	standard
6.01424	0.174881	standard
6.84635	0.174952	standard
6.85355	0.174842	standard
2.24627	1.0	standard
3.62595	0.999484	standard
6.00753	0.174774	standard
6.01374	0.174674	standard
6.84684	0.175003	standard
6.85306	0.175026	standard
2.24627	1.0	standard
3.62595	0.999235	standard
6.00782	0.175039	standard
6.01355	0.174785	standard
6.84704	0.174534	standard
6.85286	0.174751	standard
2.24627	0.999987	standard
3.62595	1.0	standard
6.00792	0.174818	standard
6.01335	0.174414	standard
6.84724	0.174866	standard
6.85266	0.174529	standard
2.24627	1.0	standard
3.62595	0.999716	standard
6.00822	0.174296	standard
6.01305	0.174508	standard
6.84753	0.175029	standard
6.85237	0.1746	standard
2.24627	1.0	standard
3.62595	0.999538	standard
6.00841	0.175294	standard
6.01295	0.174533	standard
6.84763	0.174348	standard
6.85227	0.174336	standard
2.24627	1.0	standard
3.62595	0.999984	standard
6.00851	0.174856	standard
6.01286	0.174997	standard
6.84783	0.175477	standard
6.85207	0.175052	standard
2.24627	1.0	standard
3.62595	0.999821	standard
6.00901	0.174538	standard
6.01236	0.174643	standard
6.84832	0.174952	standard
6.85158	0.175187	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

1,5-Dimethyl-1H-pyrrole-2-carbonitrile

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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