Methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01670
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H11NO2/c1-5-4-7(6(2)9-5)8(10)11-3/h4,9H,1-3H3
	Note 1	12,13,14?15,16,17

Sample description:

Compound	Type	Concentration
Methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate	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

	12	13	14	15	16	17	18	19	20	21
12	2.156	-14.0	-14.0	0	0	0	0	0	0	0
13	0	2.156	-14.0	0	0	0	0	0	0	0
14	0	0	2.156	0	0	0	0	0	0	0
15	0	0	0	2.408	-14.0	-14.0	0	0	0	0
16	0	0	0	0	2.408	-14.0	0	0	0	0
17	0	0	0	0	0	2.408	0	0	0	0
18	0	0	0	0	0	0	3.78	-14.0	-14.0	0
19	0	0	0	0	0	0	0	3.78	-14.0	0
20	0	0	0	0	0	0	0	0	3.78	0
21	0	0	0	0	0	0	0	0	0	6.169

Spectra

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

PPM	Amplitude	Peak Type
2.1561	1.0	standard
2.40764	0.99887	standard
3.77998	0.999716	standard
6.16918	0.328922	standard
2.15613	1.0	standard
2.40762	0.999922	standard
3.77998	0.990397	standard
6.16918	0.325089	standard
2.15611	1.0	standard
2.40764	0.999067	standard
3.77998	0.995729	standard
6.16918	0.326564	standard
2.15611	1.0	standard
2.40764	0.999832	standard
3.77998	0.997252	standard
6.16918	0.327943	standard
2.15611	1.0	standard
2.40764	0.999003	standard
3.77998	0.997837	standard
6.16918	0.328166	standard
2.15611	1.0	standard
2.40764	0.9992	standard
3.77998	0.997858	standard
6.16918	0.328051	standard
2.1561	1.0	standard
2.40764	0.999553	standard
3.77998	0.998756	standard
6.16918	0.328589	standard
2.1561	1.0	standard
2.40764	0.999723	standard
3.77998	0.999152	standard
6.16918	0.328443	standard
2.1561	1.0	standard
2.40764	0.999463	standard
3.77998	0.998455	standard
6.16918	0.328301	standard
2.1561	0.999909	standard
2.40764	1.0	standard
3.77998	0.999608	standard
6.16918	0.328349	standard
2.1561	1.0	standard
2.40764	0.999753	standard
3.77998	0.99874	standard
6.16918	0.328478	standard
2.1561	1.0	standard
2.40764	0.99925	standard
3.77998	0.9997	standard
6.16918	0.328381	standard
2.1561	1.0	standard
2.40764	0.999931	standard
3.77998	0.99981	standard
6.16918	0.328741	standard
2.1561	0.999316	standard
2.40764	0.999444	standard
3.77998	1.0	standard
6.16918	0.328311	standard
2.1561	1.0	standard
2.40764	0.999144	standard
3.77998	0.999875	standard
6.16918	0.328033	standard
2.1561	1.0	standard
2.40764	0.999909	standard
3.77998	0.99999	standard
6.16918	0.328968	standard
2.1561	0.99994	standard
2.40764	0.999477	standard
3.77998	1.0	standard
6.16918	0.328148	standard
2.1561	0.999393	standard
2.40764	1.0	standard
3.77998	0.999926	standard
6.16918	0.32914	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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