3-(2-Methyl-1H-imidazol-1-yl)propanenitrile

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.11089
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H9N3/c1-7-9-4-6-10(7)5-2-3-8/h4,6H,2,5H2,1H3
	Note 1	16?19
	Note 2	only see 14,15 or 17,18 (Other saturated?)

Sample description:

Compound	Type	Concentration
3-(2-Methyl-1H-imidazol-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

	11	12	13	14	15	16	17	18	19
11	2.497	-14.0	-14.0	0	0	0	0	0	0
12	0	2.497	-14.0	0	0	0	0	0	0
13	0	0	2.497	0	0	0	0	0	0
14	0	0	0	3.038	-14.0	0	6.463	6.463	0
15	0	0	0	0	3.038	0	6.463	6.463	0
16	0	0	0	0	0	7.103	0	0	0
17	0	0	0	0	0	0	4.0	-14.0	0
18	0	0	0	0	0	0	0	4.0	0
19	0	0	0	0	0	0	0	0	7.265

Spectra

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

PPM	Amplitude	Peak Type
2.49691	1.0	standard
3.02707	0.174946	standard
3.03782	0.340515	standard
3.04857	0.174941	standard
3.98933	0.175378	standard
4.00008	0.339656	standard
4.01083	0.175378	standard
7.10332	0.333001	standard
7.2648	0.333128	standard
2.49691	1.0	standard
2.87337	0.102809	standard
3.03095	0.264845	standard
3.18399	0.204495	standard
3.85388	0.20333	standard
4.0069	0.262506	standard
4.16423	0.098537	standard
7.10341	0.34019	standard
7.26471	0.340165	standard
2.49691	1.0	standard
2.92546	0.125939	standard
3.03268	0.297627	standard
3.13878	0.198056	standard
3.89906	0.197544	standard
4.00521	0.296346	standard
4.11238	0.12456	standard
7.10334	0.336104	standard
7.26478	0.336376	standard
2.49691	1.0	standard
2.95425	0.139531	standard
3.03467	0.315287	standard
3.11491	0.194598	standard
3.92299	0.193937	standard
4.00322	0.314341	standard
4.08369	0.138726	standard
7.10333	0.334975	standard
7.26479	0.335104	standard
2.49691	1.0	standard
2.96376	0.143887	standard
3.03527	0.319782	standard
3.10673	0.192758	standard
3.93117	0.192865	standard
4.00258	0.319869	standard
4.07414	0.143632	standard
7.10332	0.334513	standard
7.26479	0.334534	standard
2.49691	1.0	standard
2.97136	0.14766	standard
3.03576	0.324208	standard
3.10009	0.191914	standard
3.93776	0.191693	standard
4.00211	0.323236	standard
4.06654	0.146971	standard
7.10332	0.334242	standard
7.26479	0.334175	standard
2.49691	1.0	standard
3.00509	0.164671	standard
3.03733	0.336328	standard
3.06962	0.183923	standard
3.96833	0.183865	standard
4.00055	0.336082	standard
4.03281	0.164959	standard
7.10332	0.333237	standard
7.2648	0.333338	standard
2.49691	1.0	standard
3.01613	0.171289	standard
3.03762	0.338829	standard
3.05912	0.178043	standard
3.97873	0.178018	standard
4.00023	0.338937	standard
4.02172	0.171254	standard
7.10332	0.333466	standard
7.2648	0.333462	standard
2.49691	1.0	standard
3.02158	0.17404	standard
3.03772	0.339481	standard
3.05387	0.175575	standard
3.98403	0.175847	standard
4.00013	0.339548	standard
4.01627	0.174156	standard
7.10332	0.33316	standard
7.2648	0.333201	standard
2.49691	1.0	standard
3.02489	0.17513	standard
3.03777	0.339683	standard
3.0507	0.175274	standard
3.9872	0.175093	standard
4.00008	0.339949	standard
4.01301	0.175371	standard
7.10332	0.333274	standard
7.2648	0.333057	standard
2.49691	1.0	standard
3.02707	0.174921	standard
3.03782	0.340687	standard
3.04862	0.175281	standard
3.98933	0.175343	standard
4.00008	0.339622	standard
4.01083	0.175353	standard
7.10332	0.333263	standard
7.2648	0.33326	standard
2.49691	1.0	standard
3.02861	0.175341	standard
3.03782	0.340251	standard
3.04704	0.175338	standard
3.99082	0.175333	standard
4.00003	0.340273	standard
4.00924	0.175336	standard
7.10332	0.333014	standard
7.2648	0.332981	standard
2.49691	1.0	standard
3.0292	0.175284	standard
3.03782	0.340474	standard
3.04644	0.175246	standard
3.99146	0.175566	standard
4.00003	0.34036	standard
4.00865	0.175281	standard
7.10332	0.333127	standard
7.2648	0.333211	standard
2.49691	1.0	standard
3.0298	0.175236	standard
3.03782	0.340223	standard
3.04595	0.175137	standard
3.992	0.175323	standard
4.00003	0.340363	standard
4.00815	0.175048	standard
7.10332	0.333084	standard
7.2648	0.333232	standard
2.49691	1.0	standard
3.03069	0.175174	standard
3.03787	0.340912	standard
3.04505	0.175174	standard
3.9929	0.175282	standard
4.00003	0.340191	standard
4.00721	0.175513	standard
7.10332	0.333162	standard
7.2648	0.333141	standard
2.49691	1.0	standard
3.03109	0.175071	standard
3.03787	0.340915	standard
3.04466	0.175145	standard
3.99324	0.175516	standard
4.00003	0.340011	standard
4.00681	0.175441	standard
7.10332	0.333111	standard
7.2648	0.332991	standard
2.49691	1.0	standard
3.03143	0.175556	standard
3.03787	0.340787	standard
3.04431	0.175476	standard
3.99359	0.175055	standard
4.00003	0.340047	standard
4.00652	0.175232	standard
7.10332	0.333206	standard
7.2648	0.333021	standard
2.49691	1.0	standard
3.03292	0.175535	standard
3.03787	0.340846	standard
3.04282	0.175482	standard
3.99508	0.174762	standard
4.00003	0.339489	standard
4.00503	0.175378	standard
7.10332	0.333184	standard
7.2648	0.333225	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-(2-Methyl-1H-imidazol-1-yl)propanenitrile

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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