[6-(1-Pyrrolidinyl)-3-pyridinyl]methanol

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.07225
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H14N2O/c13-8-9-3-4-10(11-7-9)12-5-1-2-6-12/h3-4,7,13H,1-2,5-6,8H2
	Note 1	14,15,16,17?20,21,22,23

Sample description:

Compound	Type	Concentration
[6-(1-Pyrrolidinyl)-3-pyridinyl]methanol	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	25	26
14	2.05	-14.0	6.5	6.5	0	0	7.33	7.33	0	0	0	0	0
15	0	2.05	6.5	6.5	0	0	7.33	7.33	0	0	0	0	0
16	0	0	2.05	-14.0	0	0	0	0	7.33	7.33	0	0	0
17	0	0	0	2.05	0	0	0	0	7.33	7.33	0	0	0
18	0	0	0	0	6.815	7.95	0	0	0	0	3.09	0	0
19	0	0	0	0	0	7.75	0	0	0	0	0	0	0
20	0	0	0	0	0	0	3.479	-14.0	0	0	0	0	0
21	0	0	0	0	0	0	0	3.479	0	0	0	0	0
22	0	0	0	0	0	0	0	0	3.479	-14.0	0	0	0
23	0	0	0	0	0	0	0	0	0	3.479	0	0	0
24	0	0	0	0	0	0	0	0	0	0	7.847	0	0
25	0	0	0	0	0	0	0	0	0	0	0	4.516	-14.0
26	0	0	0	0	0	0	0	0	0	0	0	0	4.516

Spectra

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

PPM	Amplitude	Peak Type
2.0386	0.3668	standard
2.05024	0.808861	standard
2.06189	0.367257	standard
3.46765	0.385371	standard
3.47927	0.824445	standard
3.49089	0.38521	standard
4.51634	1.0	standard
6.80601	0.162937	standard
6.81054	0.171706	standard
6.81902	0.170871	standard
6.82368	0.161887	standard
7.74389	0.260572	standard
7.75714	0.260683	standard
7.84503	0.307867	standard
7.84961	0.307828	standard
2.0408	0.760818	standard
2.21259	0.43674	standard
3.31768	0.453445	standard
3.4789	0.813344	standard
4.51634	1.0	standard
6.67201	0.128863	standard
6.74075	0.147536	standard
6.8683	0.191381	standard
6.93634	0.20456	standard
7.66268	0.336898	standard
7.86463	0.480639	standard
1.93176	0.320193	standard
2.04578	0.788605	standard
2.16158	0.41367	standard
3.36827	0.430908	standard
3.4795	0.816981	standard
3.59436	0.33783	standard
4.51634	1.0	standard
6.72155	0.138572	standard
6.76782	0.155878	standard
6.8524	0.185279	standard
6.89852	0.189037	standard
7.68936	0.309936	standard
7.82305	0.541533	standard
7.86413	0.360017	standard
1.96143	0.332706	standard
2.0477	0.797535	standard
2.13479	0.401212	standard
3.39489	0.419585	standard
3.47951	0.818887	standard
3.56703	0.350475	standard
4.51634	1.0	standard
6.74578	0.144132	standard
6.7805	0.159833	standard
6.84387	0.181851	standard
6.87863	0.181917	standard
7.7037	0.296441	standard
7.82589	0.410251	standard
7.86372	0.32783	standard
1.9714	0.337043	standard
2.04824	0.799774	standard
2.12576	0.398228	standard
3.40393	0.415654	standard
3.47951	0.819243	standard
3.55736	0.35334	standard
4.51634	1.0	standard
6.75364	0.145889	standard
6.78465	0.161039	standard
6.84087	0.180644	standard
6.8718	0.179599	standard
7.70861	0.291969	standard
7.79932	0.316214	standard
7.83051	0.369351	standard
7.86216	0.321822	standard
1.97929	0.339529	standard
2.04862	0.802109	standard
2.11844	0.394952	standard
3.41123	0.412582	standard
3.47948	0.820623	standard
3.5496	0.356424	standard
4.51634	1.0	standard
6.75994	0.147469	standard
6.78779	0.162019	standard
6.83853	0.179679	standard
6.86633	0.177821	standard
7.71259	0.288396	standard
7.79298	0.290352	standard
7.83285	0.349712	standard
7.86079	0.317832	standard
2.015	0.363085	standard
2.04986	0.808598	standard
2.08478	0.371304	standard
3.4448	0.389816	standard
3.47934	0.823677	standard
3.51436	0.380489	standard
4.51634	1.0	standard
6.78783	0.156116	standard
6.80171	0.165346	standard
6.82714	0.176934	standard
6.84097	0.168498	standard
7.73114	0.273015	standard
7.77069	0.256006	standard
7.84054	0.312796	standard
7.85416	0.311517	standard
2.02684	0.3674	standard
2.05008	0.809466	standard
2.07338	0.367322	standard
3.45618	0.384858	standard
3.4793	0.822909	standard
3.5026	0.385623	standard
4.51634	1.0	standard
6.79689	0.159488	standard
6.80622	0.167368	standard
6.82307	0.173149	standard
6.83239	0.165691	standard
7.73746	0.266658	standard
7.76386	0.257382	standard
7.84273	0.309306	standard
7.8519	0.308968	standard
2.03274	0.367132	standard
2.05018	0.810026	standard
2.06766	0.366799	standard
3.4619	0.385642	standard
3.47927	0.823043	standard
3.49672	0.385606	standard
4.51634	1.0	standard
6.8014	0.160333	standard
6.80839	0.169368	standard
6.82109	0.172262	standard
6.82808	0.163425	standard
7.74073	0.263625	standard
7.7605	0.258914	standard
7.84388	0.308459	standard
7.85075	0.308324	standard
2.03629	0.367605	standard
2.05024	0.808496	standard
2.06421	0.36721	standard
3.46534	0.385237	standard
3.47926	0.824013	standard
3.49319	0.386401	standard
4.51634	1.0	standard
6.80418	0.162261	standard
6.80972	0.171238	standard
6.81985	0.171238	standard
6.82539	0.162261	standard
7.7426	0.26069	standard
7.75852	0.260884	standard
7.84459	0.308691	standard
7.85004	0.308623	standard
2.0386	0.367169	standard
2.05024	0.809652	standard
2.06189	0.367182	standard
3.46766	0.385208	standard
3.47927	0.823559	standard
3.49089	0.38528	standard
4.51634	1.0	standard
6.80601	0.162938	standard
6.81054	0.171708	standard
6.81902	0.170872	standard
6.82368	0.161888	standard
7.74389	0.260572	standard
7.75714	0.260683	standard
7.84503	0.307869	standard
7.84961	0.30783	standard
2.0403	0.366764	standard
2.05028	0.810163	standard
2.06025	0.367476	standard
3.46931	0.385413	standard
3.47925	0.823162	standard
3.48919	0.385998	standard
4.51634	1.0	standard
6.80725	0.162591	standard
6.81117	0.171475	standard
6.8184	0.170523	standard
6.82245	0.161389	standard
7.74488	0.260632	standard
7.75615	0.260701	standard
7.84539	0.309011	standard
7.84924	0.308986	standard
2.04096	0.367134	standard
2.05027	0.810321	standard
2.05958	0.367747	standard
3.46996	0.385217	standard
3.47925	0.823444	standard
3.48853	0.385914	standard
4.51634	1.0	standard
6.80771	0.161397	standard
6.81149	0.170582	standard
6.81819	0.170582	standard
6.82197	0.161397	standard
7.74527	0.260676	standard
7.75575	0.260731	standard
7.84546	0.306795	standard
7.84917	0.306774	standard
2.04154	0.36716	standard
2.05027	0.80945	standard
2.05901	0.367397	standard
3.47053	0.384735	standard
3.47925	0.823427	standard
3.48797	0.385146	standard
4.51634	1.0	standard
6.80819	0.161929	standard
6.81169	0.171025	standard
6.81799	0.171025	standard
6.82148	0.161929	standard
7.74557	0.260524	standard
7.75545	0.26057	standard
7.84555	0.307681	standard
7.84898	0.307665	standard
2.04253	0.367502	standard
2.05027	0.810059	standard
2.05801	0.36799	standard
3.47153	0.386827	standard
3.47925	0.823965	standard
3.48698	0.386308	standard
4.51634	1.0	standard
6.80897	0.162912	standard
6.81199	0.17161	standard
6.81769	0.17161	standard
6.82071	0.162912	standard
7.74606	0.260457	standard
7.75486	0.26049	standard
7.84584	0.309536	standard
7.8488	0.309525	standard
2.04295	0.367765	standard
2.05027	0.810568	standard
2.05764	0.367053	standard
3.47189	0.38473	standard
3.47925	0.822587	standard
3.48655	0.386507	standard
4.51634	1.0	standard
6.80924	0.161721	standard
6.81221	0.170987	standard
6.81747	0.170987	standard
6.82043	0.161721	standard
7.74636	0.260516	standard
7.75466	0.260544	standard
7.84581	0.307142	standard
7.84872	0.307133	standard
2.04327	0.36522	standard
2.05027	0.810013	standard
2.05727	0.368297	standard
3.47228	0.386252	standard
3.47925	0.825383	standard
3.48623	0.384385	standard
4.51634	1.0	standard
6.80954	0.162255	standard
6.8123	0.171231	standard
6.81737	0.171231	standard
6.82014	0.162255	standard
7.74656	0.260453	standard
7.75447	0.260476	standard
7.84591	0.308213	standard
7.84863	0.308205	standard
2.04494	0.368743	standard
2.05027	0.810058	standard
2.05565	0.366695	standard
3.47388	0.385365	standard
3.47925	0.824419	standard
3.48456	0.387437	standard
4.51634	1.0	standard
6.81077	0.161803	standard
6.81292	0.170681	standard
6.81685	0.170681	standard
6.819	0.161804	standard
7.74745	0.260252	standard
7.75358	0.260263	standard
7.84626	0.307545	standard
7.84837	0.307541	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

[6-(1-Pyrrolidinyl)-3-pyridinyl]methanol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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