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

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02303
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H13NO2/c1-4-12-9(11)8-5-6(2)10-7(8)3/h5,10H,4H2,1-3H3
	Note 1	16,17,18?19,20,21

Sample description:

Compound	Type	Concentration
Ethyl 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

	13	14	15	16	17	18	19	20	21	22	23	24
13	1.315	-14.0	-14.0	0	0	0	0	0	0	7.422	7.422	0
14	0	1.315	-14.0	0	0	0	0	0	0	7.422	7.422	0
15	0	0	1.315	0	0	0	0	0	0	7.422	7.422	0
16	0	0	0	2.158	-14.0	-14.0	0	0	0	0	0	0
17	0	0	0	0	2.158	-14.0	0	0	0	0	0	0
18	0	0	0	0	0	2.158	0	0	0	0	0	0
19	0	0	0	0	0	0	2.412	-14.0	-14.0	0	0	0
20	0	0	0	0	0	0	0	2.412	-14.0	0	0	0
21	0	0	0	0	0	0	0	0	2.412	0	0	0
22	0	0	0	0	0	0	0	0	0	4.251	-14.0	0
23	0	0	0	0	0	0	0	0	0	0	4.251	0
24	0	0	0	0	0	0	0	0	0	0	0	6.176

Spectra

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

PPM	Amplitude	Peak Type
1.30222	0.259349	standard
1.31456	0.507905	standard
1.32692	0.259589	standard
2.15769	1.0	standard
2.4123	0.998507	standard
4.23244	0.0889249	standard
4.24479	0.255923	standard
4.25713	0.255845	standard
4.2695	0.088912	standard
6.17553	0.332263	standard
1.12436	0.207303	standard
1.30897	0.475422	standard
1.49344	0.269668	standard
2.15771	1.0	standard
2.41228	0.999988	standard
3.98252	0.095829	standard
4.16571	0.241121	standard
4.35045	0.214849	standard
4.53658	0.066383	standard
6.17553	0.32862	standard
1.18863	0.228954	standard
1.31202	0.493967	standard
1.4354	0.26822	standard
2.1577	1.0	standard
2.4123	0.99991	standard
4.06971	0.095501	standard
4.19284	0.25174	standard
4.31618	0.232935	standard
4.43994	0.0750152	standard
6.17553	0.331103	standard
1.22054	0.238337	standard
1.31315	0.50009	standard
1.40578	0.268741	standard
2.15769	1.0	standard
2.4123	0.999492	standard
4.1142	0.0946478	standard
4.20673	0.254608	standard
4.29934	0.241049	standard
4.39207	0.078969	standard
6.17553	0.331224	standard
1.2311	0.241387	standard
1.31346	0.501331	standard
1.39583	0.268084	standard
2.15769	1.0	standard
2.4123	0.998785	standard
4.12911	0.094158	standard
4.21144	0.255473	standard
4.29378	0.243668	standard
4.37617	0.0801392	standard
6.17553	0.331168	standard
1.23954	0.244413	standard
1.31367	0.503068	standard
1.3878	0.266782	standard
2.15769	1.0	standard
2.4123	0.999614	standard
4.1411	0.0938442	standard
4.21521	0.255262	standard
4.28935	0.246362	standard
4.3635	0.08137	standard
6.17553	0.331465	standard
1.2773	0.25751	standard
1.31436	0.506908	standard
1.35145	0.260625	standard
2.15769	0.999522	standard
2.4123	1.0	standard
4.19567	0.0886712	standard
4.23271	0.25275	standard
4.2698	0.255955	standard
4.30687	0.0887132	standard
6.17553	0.331412	standard
1.2898	0.259213	standard
1.31451	0.508159	standard
1.33919	0.259493	standard
2.15769	1.0	standard
2.4123	0.999062	standard
4.214	0.0888766	standard
4.23868	0.254609	standard
4.26346	0.256673	standard
4.28814	0.0889046	standard
6.17553	0.333082	standard
1.296	0.259438	standard
1.31456	0.508447	standard
1.33307	0.259485	standard
2.15769	1.0	standard
2.4123	0.999828	standard
4.22317	0.0889104	standard
4.24172	0.255723	standard
4.26029	0.255923	standard
4.27882	0.0890171	standard
6.17553	0.332408	standard
1.29974	0.259601	standard
1.31456	0.508296	standard
1.32938	0.259602	standard
2.15769	1.0	standard
2.4123	0.998933	standard
4.22877	0.0890094	standard
4.24357	0.255881	standard
4.25839	0.256026	standard
4.27322	0.0888335	standard
6.17553	0.333011	standard
1.30222	0.259517	standard
1.31456	0.508215	standard
1.32692	0.259757	standard
2.15769	1.0	standard
2.4123	0.99985	standard
4.23244	0.0889828	standard
4.24479	0.256088	standard
4.25713	0.255973	standard
4.2695	0.088969	standard
6.17553	0.332351	standard
1.304	0.259822	standard
1.31461	0.508498	standard
1.32519	0.259636	standard
2.15769	1.0	standard
2.4123	0.999943	standard
4.23506	0.0890134	standard
4.24567	0.256126	standard
4.25624	0.255861	standard
4.26683	0.088928	standard
6.17553	0.331529	standard
1.3047	0.259779	standard
1.31461	0.508446	standard
1.3245	0.259563	standard
2.15769	1.0	standard
2.4123	0.998776	standard
4.2361	0.0888919	standard
4.246	0.255777	standard
4.25589	0.255894	standard
4.26579	0.0890085	standard
6.17553	0.332547	standard
1.30532	0.258395	standard
1.31461	0.507927	standard
1.32385	0.260119	standard
2.15769	0.999536	standard
2.4123	1.0	standard
4.23704	0.0892325	standard
4.24629	0.256301	standard
4.25558	0.25665	standard
4.26485	0.0890818	standard
6.17553	0.33235	standard
1.30636	0.259567	standard
1.31461	0.508716	standard
1.32283	0.259994	standard
2.15769	1.0	standard
2.4123	0.999932	standard
4.23858	0.088891	standard
4.24682	0.255768	standard
4.25508	0.256218	standard
4.26331	0.0890786	standard
6.17553	0.332612	standard
1.30678	0.259683	standard
1.31461	0.508276	standard
1.32241	0.259321	standard
2.15769	1.0	standard
2.4123	0.998554	standard
4.23922	0.0889634	standard
4.24705	0.256054	standard
4.25482	0.255568	standard
4.26262	0.0890066	standard
6.17553	0.331999	standard
1.30717	0.259929	standard
1.31461	0.508683	standard
1.32204	0.259679	standard
2.15769	0.998845	standard
2.4123	1.0	standard
4.23982	0.0890505	standard
4.24725	0.256086	standard
4.25462	0.255226	standard
4.26202	0.0890916	standard
6.17553	0.332413	standard
1.30886	0.259702	standard
1.31461	0.508477	standard
1.32028	0.259148	standard
2.15769	1.0	standard
2.4123	0.999265	standard
4.2424	0.0891108	standard
4.24805	0.256072	standard
4.2538	0.256072	standard
4.25944	0.0891108	standard
6.17553	0.332163	standard

View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

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

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help