Pyrrolidine-1-carbonitrile

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01511
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C5H8N2/c6-5-7-3-1-2-4-7/h1-4H2
	Note 1	None

Sample description:

Compound	Type	Concentration
Pyrrolidine-1-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

	8	9	10	11	12	13	14	15
8	1.879	12.88	7.19	7.19	7.19	7.19	0	0
9	0	1.879	7.19	7.19	7.19	7.19	0	0
10	0	0	1.879	12.88	0	0	7.19	7.19
11	0	0	0	1.879	0	0	7.19	7.19
12	0	0	0	0	3.392	-14.0	0	0
13	0	0	0	0	0	3.392	0	0
14	0	0	0	0	0	0	3.392	-14.0
15	0	0	0	0	0	0	0	3.392

Spectra

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

PPM	Amplitude	Peak Type
1.85035	0.0227909	standard
1.85656	0.0499561	standard
1.86669	0.403589	standard
1.87335	0.463688	standard
1.87855	1.00021	standard
1.88372	0.462472	standard
1.89041	0.402511	standard
1.90054	0.049369	standard
1.90668	0.0229195	standard
3.36124	0.0170792	standard
3.38042	0.414767	standard
3.39228	1.00004	standard
3.40421	0.415735	standard
3.42346	0.0169776	standard
1.54646	0.0428181	standard
1.69352	0.311582	standard
1.7851	0.436011	standard
1.86924	0.921579	standard
1.94641	0.502895	standard
2.04459	0.478681	standard
2.17193	0.0659571	standard
2.20396	0.0680341	standard
2.2841	0.0357841	standard
2.94141	0.0298061	standard
3.03068	0.0319531	standard
3.2269	0.485107	standard
3.39241	1.0	standard
3.57085	0.307985	standard
1.6572	0.044088	standard
1.75617	0.345736	standard
1.82087	0.449198	standard
1.87411	0.971543	standard
1.92579	0.49057	standard
1.99207	0.456863	standard
2.09674	0.0602361	standard
2.15348	0.0305471	standard
3.08756	0.023088	standard
3.14544	0.0274531	standard
3.27884	0.467905	standard
3.39288	1.0	standard
3.51422	0.346164	standard
3.70237	0.0126571	standard
1.66965	0.0200971	standard
1.71249	0.0457541	standard
1.78732	0.361358	standard
1.83653	0.453426	standard
1.876	0.986343	standard
1.91483	0.482061	standard
1.96476	0.444624	standard
2.04259	0.0565351	standard
2.08643	0.0280262	standard
3.1623	0.0212631	standard
3.20664	0.0252231	standard
3.30612	0.456816	standard
3.39279	1.0	standard
3.48353	0.366786	standard
3.62798	0.0145721	standard
1.69251	0.020539	standard
1.73109	0.04592	standard
1.79764	0.366715	standard
1.84151	0.455234	standard
1.87654	0.989539	standard
1.91101	0.477427	standard
1.95547	0.439949	standard
2.02444	0.0554754	standard
2.06371	0.0273011	standard
3.18754	0.020708	standard
3.22509	0.0254981	standard
3.31535	0.452509	standard
3.39272	1.00001	standard
3.47325	0.37317	standard
3.6016	0.0147711	standard
1.71061	0.0208281	standard
1.74589	0.046188	standard
1.80588	0.371048	standard
1.84546	0.455791	standard
1.87692	0.992802	standard
1.90801	0.475749	standard
1.94801	0.436032	standard
2.00985	0.0548491	standard
2.04556	0.0265091	standard
3.20773	0.0201911	standard
3.24145	0.0250301	standard
3.32284	0.449022	standard
3.39266	1.0	standard
3.46505	0.378119	standard
3.58077	0.0153802	standard
1.79407	0.022085	standard
1.8124	0.0493582	standard
1.84259	0.397858	standard
1.86253	0.463659	standard
1.87817	0.997889	standard
1.89366	0.463034	standard
1.91375	0.40852	standard
1.94439	0.050223	standard
1.96274	0.0237925	standard
3.29948	0.0174805	standard
3.35708	0.423992	standard
3.39238	1.00001	standard
3.42833	0.408858	standard
3.48614	0.0167016	standard
1.82209	0.0223583	standard
1.8345	0.0496912	standard
1.85467	0.403398	standard
1.86795	0.463721	standard
1.87839	1.00001	standard
1.88877	0.462102	standard
1.90212	0.403148	standard
1.92241	0.0492351	standard
1.9347	0.0234281	standard
3.33034	0.0171995	standard
3.36872	0.416533	standard
3.39232	1.00006	standard
3.41625	0.415849	standard
3.45476	0.016926	standard
1.83618	0.0227186	standard
1.84555	0.049951	standard
1.86068	0.403329	standard
1.87066	0.462491	standard
1.87848	1.0	standard
1.88626	0.463044	standard
1.89628	0.402722	standard
1.91147	0.0493323	standard
1.92062	0.0230641	standard
3.34577	0.0171425	standard
3.37457	0.417365	standard
3.3923	0.999994	standard
3.41025	0.414721	standard
3.43908	0.016971	standard
1.8447	0.0228417	standard
1.85215	0.0499433	standard
1.86428	0.403454	standard
1.8723	0.464792	standard
1.87851	1.00014	standard
1.88477	0.461925	standard
1.89276	0.403132	standard
1.90489	0.0495657	standard
1.91226	0.0229033	standard
3.35504	0.0171107	standard
3.37811	0.4159	standard
3.3923	0.999503	standard
3.40662	0.415833	standard
3.42969	0.0170073	standard
1.85035	0.022792	standard
1.85656	0.0499591	standard
1.86669	0.403606	standard
1.87335	0.463712	standard
1.87855	1.00025	standard
1.88372	0.462495	standard
1.89041	0.402528	standard
1.90054	0.049372	standard
1.90667	0.0229213	standard
3.36124	0.0170802	standard
3.38042	0.414783	standard
3.39228	1.00004	standard
3.40421	0.415767	standard
3.42345	0.0169793	standard
1.85441	0.0228247	standard
1.85973	0.050047	standard
1.86837	0.402982	standard
1.87407	0.461681	standard
1.87856	0.999725	standard
1.88301	0.461571	standard
1.88872	0.402954	standard
1.89737	0.0496539	standard
1.90266	0.0228898	standard
3.36569	0.0171052	standard
3.38214	0.416912	standard
3.39228	1.00008	standard
3.40254	0.415885	standard
3.419	0.0169961	standard
1.85601	0.0228017	standard
1.86095	0.0499659	standard
1.86906	0.403474	standard
1.8744	0.461056	standard
1.87856	1.00009	standard
1.88272	0.461863	standard
1.88803	0.403672	standard
1.89616	0.049546	standard
1.90107	0.0228957	standard
3.36746	0.0170942	standard
3.38283	0.417317	standard
3.39228	1.0001	standard
3.40185	0.416011	standard
3.41722	0.0169986	standard
1.85744	0.0228721	standard
1.86207	0.049877	standard
1.86966	0.403762	standard
1.87463	0.46487	standard
1.87856	0.999948	standard
1.88244	0.461033	standard
1.88744	0.40406	standard
1.89503	0.0494716	standard
1.89966	0.0228374	standard
3.36898	0.0170554	standard
3.38342	0.417329	standard
3.39228	1.00013	standard
3.40121	0.417952	standard
3.41567	0.016977	standard
1.85976	0.022758	standard
1.86394	0.0500777	standard
1.87064	0.403321	standard
1.87511	0.460663	standard
1.87857	1.00005	standard
1.88206	0.462974	standard
1.88646	0.403298	standard
1.89322	0.049459	standard
1.89733	0.02295	standard
3.3716	0.0170848	standard
3.3844	0.417324	standard
3.39228	0.999538	standard
3.40023	0.417091	standard
3.41304	0.0170119	standard
1.86081	0.0228096	standard
1.86467	0.0498524	standard
1.87107	0.402857	standard
1.87529	0.465558	standard
1.87857	1.00006	standard
1.88185	0.462664	standard
1.88606	0.402952	standard
1.89244	0.0497162	standard
1.89635	0.0229005	standard
3.3727	0.0171243	standard
3.38479	0.41649	standard
3.39228	0.998808	standard
3.39984	0.416505	standard
3.41195	0.0170236	standard
1.86169	0.0229372	standard
1.86539	0.050007	standard
1.87144	0.403046	standard
1.87543	0.463736	standard
1.87857	1.00007	standard
1.88164	0.460604	standard
1.88568	0.404434	standard
1.89176	0.0493692	standard
1.89545	0.0228071	standard
3.37366	0.0170884	standard
3.38519	0.417337	standard
3.39228	0.999315	standard
3.39944	0.416812	standard
3.41096	0.0170431	standard
1.86561	0.022344	standard
1.86843	0.0495733	standard
1.8731	0.40174	standard
1.87619	0.459582	standard
1.87858	1.0	standard
1.88096	0.458413	standard
1.88405	0.401172	standard
1.88874	0.0495402	standard
1.89149	0.0223998	standard
3.37796	0.0170312	standard
3.38686	0.418881	standard
3.39228	0.995738	standard
3.39777	0.417279	standard
3.40665	0.016984	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Pyrrolidine-1-carbonitrile

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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