3-(1H-pyrrol-1-yl)propanenitrile

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01820
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H8N2/c8-4-3-7-9-5-1-2-6-9/h1-2,5-6H,3,7H2
	Note 1	coupling 10,14 and 11,15 small

Sample description:

Compound	Type	Concentration
3-(1H-pyrrol-1-yl)propanenitrile	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	6.222	7.0	0	0	3.361	0	0	0
11	0	6.222	0	0	0	3.361	0	0
12	0	0	2.95	9.96	0	0	6.375	6.375
13	0	0	0	2.95	0	0	6.375	6.375
14	0	0	0	0	6.909	1.5	0	0
15	0	0	0	0	0	6.909	0	0
16	0	0	0	0	0	0	4.268	-14.0
17	0	0	0	0	0	0	0	4.268

Spectra

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

PPM	Amplitude	Peak Type
2.93954	0.484553	standard
2.95014	0.941266	standard
2.96074	0.484553	standard
4.25713	0.484563	standard
4.26773	0.941284	standard
4.27833	0.484563	standard
6.22245	1.0	standard
6.90868	0.993212	standard
2.78371	0.339699	standard
2.94231	0.822196	standard
3.09868	0.559046	standard
4.11925	0.559888	standard
4.27561	0.822077	standard
4.4342	0.33964	standard
6.22278	0.999994	standard
6.43019	0.0520981	standard
6.70117	0.0520291	standard
6.90837	1.0	standard
2.84031	0.394403	standard
2.94609	0.887724	standard
3.05165	0.542691	standard
4.16623	0.542794	standard
4.27178	0.887851	standard
4.37756	0.394557	standard
6.22257	1.0	standard
6.9085	0.999924	standard
2.86838	0.421739	standard
2.94782	0.913886	standard
3.02722	0.53253	standard
4.19066	0.532579	standard
4.27007	0.913169	standard
4.34949	0.421836	standard
6.22255	1.0	standard
6.90856	0.998945	standard
2.87767	0.429607	standard
2.94833	0.92121	standard
3.01894	0.52774	standard
4.19893	0.527775	standard
4.26957	0.920474	standard
4.3402	0.429688	standard
6.22235	1.0	standard
6.90873	0.998754	standard
2.88509	0.437517	standard
2.94867	0.926748	standard
3.01225	0.525307	standard
4.20567	0.524671	standard
4.26921	0.926798	standard
4.33283	0.438176	standard
6.22239	1.0	standard
6.90865	0.999487	standard
2.918	0.474208	standard
2.94982	0.944662	standard
2.98164	0.499164	standard
4.23629	0.498521	standard
4.26808	0.944053	standard
4.29987	0.474261	standard
6.22236	1.0	standard
6.90871	0.999994	standard
2.92879	0.482634	standard
2.95002	0.940999	standard
2.97124	0.487028	standard
4.24663	0.486985	standard
4.26788	0.940336	standard
4.28908	0.482694	standard
6.22242	0.996031	standard
6.90867	1.00004	standard
2.93414	0.48831	standard
2.95009	0.948686	standard
2.96604	0.488309	standard
4.25193	0.488606	standard
4.26778	0.948832	standard
4.28373	0.488335	standard
6.22248	1.00003	standard
6.90859	1.00003	standard
2.93736	0.488593	standard
2.95014	0.94949	standard
2.96282	0.488933	standard
4.25505	0.488856	standard
4.26776	0.94851	standard
4.28051	0.488687	standard
6.22236	1.00001	standard
6.9087	1.00001	standard
2.93954	0.484549	standard
2.95014	0.941258	standard
2.96074	0.484549	standard
4.25713	0.484559	standard
4.26773	0.941276	standard
4.27833	0.484559	standard
6.22245	1.0	standard
6.90868	0.993212	standard
2.94103	0.491288	standard
2.95014	0.954503	standard
2.95925	0.491288	standard
4.25862	0.491301	standard
4.26773	0.954527	standard
4.27685	0.491301	standard
6.22245	1.0	standard
6.90862	0.999999	standard
2.94167	0.485682	standard
2.95014	0.942039	standard
2.95866	0.484786	standard
4.25926	0.485696	standard
4.26773	0.942065	standard
4.27625	0.4848	standard
6.22245	0.999999	standard
6.90862	1.0	standard
2.94222	0.486564	standard
2.95014	0.944888	standard
2.95812	0.487028	standard
4.25976	0.487027	standard
4.26773	0.944783	standard
4.27571	0.487027	standard
6.22245	1.0	standard
6.90862	1.0	standard
2.94311	0.490027	standard
2.95019	0.953993	standard
2.95722	0.491277	standard
4.26065	0.490972	standard
4.26773	0.951992	standard
4.27482	0.490972	standard
6.22245	1.0	standard
6.90862	1.0	standard
2.94345	0.485495	standard
2.95019	0.943564	standard
2.95688	0.484775	standard
4.26105	0.485861	standard
4.26773	0.941684	standard
4.27442	0.485861	standard
6.22245	1.0	standard
6.90862	1.0	standard
2.9438	0.488283	standard
2.95019	0.951168	standard
2.95653	0.489786	standard
4.26134	0.489452	standard
4.26773	0.948717	standard
4.27412	0.489452	standard
6.22245	1.0	standard
6.90862	1.0	standard
2.94524	0.493391	standard
2.95019	0.95944	standard
2.95504	0.49428	standard
4.26283	0.494321	standard
4.26768	0.95952	standard
4.27264	0.493433	standard
6.22252	1.00018	standard
6.90869	1.00018	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-(1H-pyrrol-1-yl)propanenitrile

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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