2-Pyrrolidin-1-ylisonicotinonitrile

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01324
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H11N3/c11-8-9-3-4-12-10(7-9)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2
	Note 1	None

Sample description:

Compound	Type	Concentration
2-Pyrrolidin-1-ylisonicotinonitrile	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

	14	15	16	17	18	19	20	21	22	23	24
14	2.011	-14.0	5.201	5.201	0	0	6.931	6.931	0	0	0
15	0	2.011	5.201	5.201	0	0	6.931	6.931	0	0	0
16	0	0	2.011	-14.0	0	0	0	0	6.931	6.931	0
17	0	0	0	2.011	0	0	0	0	6.931	6.931	0
18	0	0	0	0	6.808	5.891	0	0	0	0	0.75
19	0	0	0	0	0	8.105	0	0	0	0	0
20	0	0	0	0	0	0	3.404	-14.0	0	0	0
21	0	0	0	0	0	0	0	3.404	0	0	0
22	0	0	0	0	0	0	0	0	3.404	-14.0	0
23	0	0	0	0	0	0	0	0	0	3.404	0
24	0	0	0	0	0	0	0	0	0	0	6.903

Spectra

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

PPM	Amplitude	Peak Type
1.99185	0.067715	standard
1.9992	0.415041	standard
2.00607	0.450484	standard
2.01066	1.0004	standard
2.01522	0.450404	standard
2.02217	0.413704	standard
2.02963	0.0673131	standard
3.37996	0.0299901	standard
3.3928	0.454378	standard
3.39697	0.328411	standard
3.40418	0.99813	standard
3.41163	0.328649	standard
3.41573	0.454226	standard
3.42859	0.0297489	standard
6.80335	0.300339	standard
6.81313	0.30038	standard
6.90262	0.581525	standard
8.10055	0.343515	standard
8.11035	0.343515	standard
1.83076	0.317209	standard
1.92528	0.437026	standard
2.00132	0.918725	standard
2.05989	0.49604	standard
2.17161	0.499326	standard
2.29214	0.0968372	standard
3.0531	0.0463021	standard
3.2448	0.549056	standard
3.30662	0.371705	standard
3.40444	1.0	standard
3.53435	0.299843	standard
3.57614	0.338781	standard
6.73275	0.299294	standard
6.8932	0.923539	standard
8.03717	0.390445	standard
8.18199	0.314932	standard
1.89188	0.353504	standard
1.95723	0.445078	standard
2.00622	0.970839	standard
2.04899	0.479508	standard
2.1206	0.475715	standard
2.20014	0.083518	standard
3.16647	0.0394991	standard
3.29485	0.521092	standard
3.33671	0.357248	standard
3.40478	1.0	standard
3.48386	0.31105	standard
3.5218	0.378757	standard
3.64861	0.0259751	standard
6.7585	0.299756	standard
6.86017	0.430511	standard
6.90032	0.663144	standard
8.05855	0.378876	standard
8.15599	0.329654	standard
1.92224	0.371236	standard
1.97191	0.445017	standard
2.00815	0.987872	standard
2.04105	0.470827	standard
2.09408	0.459034	standard
2.15305	0.078438	standard
3.22479	0.0361641	standard
3.32113	0.505458	standard
3.35257	0.34884	standard
3.40469	1.0	standard
3.46257	0.314338	standard
3.49229	0.398594	standard
3.58741	0.0264041	standard
6.77113	0.299206	standard
6.84539	0.358591	standard
6.90169	0.621144	standard
8.06984	0.369421	standard
8.14312	0.332323	standard
1.93224	0.375809	standard
1.97665	0.444767	standard
2.00868	0.990806	standard
2.03806	0.468851	standard
2.08511	0.455106	standard
2.13726	0.076663	standard
3.24418	0.036072	standard
3.33008	0.501182	standard
3.35802	0.346672	standard
3.40462	1.00001	standard
3.4558	0.316619	standard
3.48238	0.40614	standard
3.56743	0.026866	standard
6.77527	0.299558	standard
6.84108	0.34511	standard
6.90193	0.612226	standard
8.07366	0.366328	standard
8.13887	0.333315	standard
1.94025	0.380968	standard
1.98039	0.446272	standard
2.00906	0.999294	standard
2.03557	0.46814	standard
2.07786	0.451601	standard
2.12458	0.075775	standard
3.25995	0.035373	standard
3.33725	0.49751	standard
3.36242	0.345471	standard
3.40456	1.0	standard
3.45047	0.319095	standard
3.47442	0.411691	standard
3.55121	0.0270701	standard
6.77863	0.299846	standard
6.83768	0.337019	standard
6.9021	0.609229	standard
8.07673	0.364539	standard
8.13545	0.334788	standard
1.95424	0.067995	standard
1.97585	0.409188	standard
1.9961	0.455046	standard
2.0103	1.0	standard
2.02373	0.451647	standard
2.04473	0.421643	standard
2.06758	0.0680192	standard
3.33186	0.030525	standard
3.37027	0.462278	standard
3.38283	0.32896	standard
3.4043	0.998001	standard
3.4268	0.328666	standard
3.43901	0.446047	standard
3.47769	0.0299131	standard
6.79356	0.298653	standard
6.82288	0.314721	standard
6.90249	0.592367	standard
8.09094	0.35271	standard
8.1203	0.337885	standard
1.973	0.067942	standard
1.98753	0.413858	standard
2.00111	0.452274	standard
2.01051	1.0	standard
2.01962	0.448576	standard
2.03348	0.413221	standard
2.04863	0.067034	standard
3.35571	0.0303831	standard
3.38149	0.455851	standard
3.38989	0.326245	standard
3.40422	0.994026	standard
3.41914	0.329138	standard
3.42728	0.452275	standard
3.45306	0.029277	standard
6.79847	0.303618	standard
6.81804	0.303932	standard
6.90255	0.587749	standard
8.0957	0.343347	standard
8.1153	0.343347	standard
1.98239	0.0678962	standard
1.99335	0.413104	standard
2.00364	0.451603	standard
2.0106	1.0	standard
2.01746	0.450511	standard
2.02785	0.413722	standard
2.03909	0.0670878	standard
3.36786	0.03001	standard
3.38715	0.45533	standard
3.39339	0.325922	standard
3.40421	0.994463	standard
3.41536	0.328245	standard
3.42148	0.454093	standard
3.44086	0.0298561	standard
6.80088	0.302176	standard
6.81554	0.302355	standard
6.9026	0.585037	standard
8.09817	0.343189	standard
8.11283	0.343189	standard
1.98804	0.0673623	standard
1.99684	0.414399	standard
2.00508	0.452029	standard
2.01063	1.00028	standard
2.01613	0.448218	standard
2.02441	0.414088	standard
2.03349	0.0669168	standard
3.37508	0.0300315	standard
3.39054	0.455982	standard
3.39552	0.326602	standard
3.4042	0.996023	standard
3.41312	0.327542	standard
3.41804	0.453563	standard
3.43352	0.029755	standard
6.80236	0.303089	standard
6.81412	0.303159	standard
6.90262	0.587054	standard
8.09956	0.343292	standard
8.11134	0.343292	standard
1.99186	0.067662	standard
1.99919	0.414687	standard
2.00607	0.450073	standard
2.01066	1.00039	standard
2.01522	0.450184	standard
2.02217	0.413794	standard
2.02962	0.0672864	standard
3.37995	0.0300514	standard
3.3928	0.454489	standard
3.39697	0.328094	standard
3.40418	0.996422	standard
3.41163	0.328193	standard
3.41573	0.453444	standard
3.42858	0.0297383	standard
6.80335	0.300134	standard
6.81313	0.300175	standard
6.90262	0.581128	standard
8.10055	0.343279	standard
8.11035	0.343279	standard
1.99444	0.0673204	standard
2.00084	0.414358	standard
2.00671	0.450226	standard
2.01067	1.00044	standard
2.01463	0.449339	standard
2.02051	0.41361	standard
2.02699	0.0663884	standard
3.38339	0.0299309	standard
3.39443	0.454029	standard
3.39801	0.327548	standard
3.40418	0.9962	standard
3.41056	0.327291	standard
3.41405	0.453549	standard
3.42506	0.0293745	standard
6.80404	0.300638	standard
6.81244	0.300663	standard
6.90262	0.58227	standard
8.10124	0.342816	standard
8.10966	0.342816	standard
1.99555	0.0673625	standard
2.00149	0.414351	standard
2.007	0.450991	standard
2.01067	1.00047	standard
2.01434	0.44822	standard
2.01987	0.414131	standard
2.02589	0.0671575	standard
3.38479	0.030013	standard
3.39507	0.454434	standard
3.39839	0.327002	standard
3.40418	0.996853	standard
3.4101	0.327142	standard
3.41342	0.453502	standard
3.42372	0.0299793	standard
6.80429	0.302743	standard
6.81219	0.302764	standard
6.90257	0.586794	standard
8.10154	0.343314	standard
8.10936	0.343314	standard
1.99653	0.0677759	standard
2.00207	0.412964	standard
2.00724	0.446879	standard
2.0107	1.0	standard
2.01412	0.447683	standard
2.01928	0.413555	standard
2.02493	0.0664869	standard
3.38605	0.0295862	standard
3.39566	0.453935	standard
3.39876	0.327053	standard
3.40418	0.995521	standard
3.40976	0.326242	standard
3.41282	0.454118	standard
3.4225	0.0294689	standard
6.80459	0.297609	standard
6.81189	0.297626	standard
6.90262	0.59132	standard
8.10174	0.342449	standard
8.10916	0.342449	standard
1.99808	0.0674584	standard
2.00301	0.413356	standard
2.00762	0.447751	standard
2.0107	1.0	standard
2.01377	0.447476	standard
2.01834	0.414608	standard
2.02336	0.0671398	standard
3.38802	0.0300709	standard
3.39659	0.455225	standard
3.39935	0.326438	standard
3.40418	0.99363	standard
3.40908	0.326767	standard
3.41189	0.452486	standard
3.42048	0.0298985	standard
6.80498	0.305512	standard
6.8115	0.305525	standard
6.90257	0.592027	standard
8.10213	0.343054	standard
8.10867	0.343054	standard
1.99876	0.0674429	standard
2.00344	0.413334	standard
2.00778	0.449094	standard
2.0107	1.0	standard
2.01358	0.449737	standard
2.01794	0.412756	standard
2.02263	0.0669619	standard
3.38889	0.0296581	standard
3.39698	0.45409	standard
3.39965	0.327246	standard
3.40418	0.99329	standard
3.40887	0.327539	standard
3.41144	0.454102	standard
3.41955	0.0289904	standard
6.80518	0.30146	standard
6.8113	0.30147	standard
6.90257	0.583613	standard
8.10233	0.342415	standard
8.10857	0.342415	standard
1.99934	0.0672764	standard
2.00379	0.412528	standard
2.00786	0.450156	standard
2.0107	1.0	standard
2.01344	0.447597	standard
2.0176	0.413604	standard
2.02207	0.0666092	standard
3.38961	0.0296138	standard
3.39738	0.45601	standard
3.39984	0.327055	standard
3.40418	0.99347	standard
3.40861	0.326986	standard
3.4111	0.453451	standard
3.41883	0.0297974	standard
6.80533	0.306828	standard
6.8112	0.297335	standard
6.90257	0.575765	standard
8.10253	0.342613	standard
8.10837	0.342613	standard
2.00204	0.0681717	standard
2.00537	0.413405	standard
2.00854	0.449584	standard
2.0107	1.0	standard
2.01286	0.449494	standard
2.01602	0.413123	standard
2.01935	0.0678508	standard
3.39302	0.029696	standard
3.39895	0.454827	standard
3.4009	0.329811	standard
3.40418	0.996311	standard
3.40767	0.328089	standard
3.40948	0.455085	standard
3.41542	0.0296895	standard
6.80597	0.299845	standard
6.81051	0.299849	standard
6.90257	0.580929	standard
8.10322	0.343541	standard
8.10768	0.343541	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Pyrrolidin-1-ylisonicotinonitrile

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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