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

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.00700
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-7(3)10-8/h5,10H,4H2,1-3H3
	Note 1	16,17,18?19,20,21

Sample description:

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

	13	14	15	16	17	18	19	20	21	22	23	24
13	1.326	-14.0	-14.0	0	0	0	0	0	0	7.351	7.351	0
14	0	1.326	-14.0	0	0	0	0	0	0	7.351	7.351	0
15	0	0	1.326	0	0	0	0	0	0	7.351	7.351	0
16	0	0	0	2.219	-14.0	-14.0	0	0	0	0	0	0
17	0	0	0	0	2.219	-14.0	0	0	0	0	0	0
18	0	0	0	0	0	2.219	0	0	0	0	0	0
19	0	0	0	0	0	0	2.27	-14.0	-14.0	0	0	0
20	0	0	0	0	0	0	0	2.27	-14.0	0	0	0
21	0	0	0	0	0	0	0	0	2.27	0	0	0
22	0	0	0	0	0	0	0	0	0	4.278	-14.0	0
23	0	0	0	0	0	0	0	0	0	0	4.278	0
24	0	0	0	0	0	0	0	0	0	0	0	5.923

Spectra

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

PPM	Amplitude	Peak Type
1.31345	0.259727	standard
1.32567	0.507866	standard
1.33793	0.259656	standard
2.21869	1.0	standard
2.26997	0.998224	standard
4.25991	0.0889723	standard
4.27218	0.255854	standard
4.28441	0.255852	standard
4.29668	0.0889723	standard
5.923	0.332198	standard
1.13731	0.176435	standard
1.32021	0.402605	standard
1.50293	0.228222	standard
2.22079	1.0	standard
2.26786	0.999269	standard
4.01228	0.081106	standard
4.19384	0.204402	standard
4.37676	0.182315	standard
4.56113	0.0565421	standard
5.923	0.278294	standard
1.201	0.210502	standard
1.3232	0.452394	standard
1.44542	0.24735	standard
2.21917	1.0	standard
2.26949	0.997769	standard
4.09868	0.087628	standard
4.22068	0.230749	standard
4.34286	0.214473	standard
4.46544	0.0691111	standard
5.923	0.304023	standard
1.23256	0.227005	standard
1.32428	0.475451	standard
1.41601	0.255689	standard
2.21885	1.00001	standard
2.26981	0.999028	standard
4.14277	0.0898967	standard
4.23442	0.242254	standard
4.32614	0.229621	standard
4.418	0.0753169	standard
5.923	0.315633	standard
1.243	0.232978	standard
1.32459	0.482269	standard
1.40616	0.257132	standard
2.2188	1.0	standard
2.26987	0.999676	standard
4.15759	0.090618	standard
4.23912	0.244855	standard
4.32068	0.235247	standard
4.40226	0.0775372	standard
5.923	0.318527	standard
1.25137	0.237208	standard
1.32481	0.486465	standard
1.39823	0.257999	standard
2.21876	1.00001	standard
2.2699	0.997937	standard
4.16952	0.090795	standard
4.24288	0.246657	standard
4.31628	0.238623	standard
4.38978	0.078803	standard
5.923	0.32129	standard
1.28875	0.255163	standard
1.32548	0.50332	standard
1.36221	0.258562	standard
2.2187	1.0	standard
2.26997	0.99981	standard
4.22354	0.0880331	standard
4.26022	0.251585	standard
4.29695	0.254168	standard
4.33365	0.0880641	standard
5.923	0.330508	standard
1.30114	0.258872	standard
1.32562	0.505821	standard
1.3501	0.258875	standard
2.21869	1.0	standard
2.26997	0.998267	standard
4.24167	0.0887064	standard
4.26615	0.253988	standard
4.29064	0.254682	standard
4.31512	0.0887153	standard
5.923	0.331992	standard
1.30728	0.259368	standard
1.32567	0.507579	standard
1.34403	0.259124	standard
2.21869	1.0	standard
2.26997	0.999238	standard
4.25079	0.0889517	standard
4.26914	0.255427	standard
4.28752	0.255524	standard
4.30585	0.0888629	standard
5.923	0.332428	standard
1.31097	0.259385	standard
1.32567	0.507289	standard
1.34036	0.259414	standard
2.21869	1.0	standard
2.26997	0.997092	standard
4.25624	0.0888891	standard
4.27096	0.255317	standard
4.28567	0.255537	standard
4.30035	0.0889111	standard
5.923	0.332394	standard
1.31345	0.259655	standard
1.32567	0.507734	standard
1.33793	0.259584	standard
2.21869	1.0	standard
2.26997	0.99821	standard
4.25991	0.0889472	standard
4.27218	0.255791	standard
4.28441	0.255791	standard
4.29668	0.0889472	standard
5.923	0.332622	standard
1.31519	0.259686	standard
1.32572	0.507958	standard
1.3362	0.25977	standard
2.21869	1.0	standard
2.26997	0.998691	standard
4.26254	0.0891068	standard
4.27304	0.256203	standard
4.28352	0.255929	standard
4.294	0.089022	standard
5.923	0.332909	standard
1.3159	0.259915	standard
1.32572	0.508444	standard
1.3355	0.259699	standard
2.21869	1.0	standard
2.26997	0.997765	standard
4.26358	0.0889818	standard
4.27337	0.25577	standard
4.28317	0.255407	standard
4.29296	0.0890918	standard
5.923	0.332465	standard
1.3165	0.259907	standard
1.32572	0.508562	standard
1.33486	0.259756	standard
2.21869	0.998671	standard
2.26997	1.0	standard
4.26452	0.0891459	standard
4.27367	0.255831	standard
4.28286	0.256179	standard
4.29202	0.0889953	standard
5.923	0.332696	standard
1.31751	0.259206	standard
1.32572	0.508748	standard
1.33384	0.260213	standard
2.21869	1.0	standard
2.26997	0.999074	standard
4.26601	0.0891659	standard
4.27416	0.255857	standard
4.28236	0.256092	standard
4.29049	0.0892039	standard
5.923	0.333079	standard
1.31799	0.260094	standard
1.32572	0.508782	standard
1.33345	0.260094	standard
2.21869	1.0	standard
2.26997	0.998857	standard
4.26665	0.0889006	standard
4.27443	0.256272	standard
4.28216	0.256284	standard
4.28989	0.0891528	standard
5.923	0.332474	standard
1.31836	0.259718	standard
1.32572	0.508266	standard
1.33305	0.260241	standard
2.21869	1.0	standard
2.26997	0.999725	standard
4.26725	0.08898	standard
4.27459	0.255845	standard
4.28196	0.256403	standard
4.2893	0.0892108	standard
5.923	0.333307	standard
1.32007	0.259587	standard
1.32572	0.509177	standard
1.33137	0.260308	standard
2.21869	0.999715	standard
2.26997	1.0	standard
4.26977	0.0892209	standard
4.27542	0.25612	standard
4.28107	0.256499	standard
4.28672	0.0892259	standard
5.923	0.333416	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

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

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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