5-Hex-1-ynylnicotinic acid

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01068
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C12H13NO2/c1-2-3-4-5-6-10-7-11(12(14)15)9-13-8-10/h7-9H,2-4H2,1H3,(H,14,15)
	Note 1	25?26?27

Sample description:

Compound	Type	Concentration
5-Hex-1-ynylnicotinic acid	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

	16	17	18	19	20	21	22	23	24	25	26	27
16	0.923	-14.0	-14.0	7.923	7.923	0	0	0	0	0	0	0
17	0	0.923	-14.0	7.923	7.923	0	0	0	0	0	0	0
18	0	0	0.923	7.923	7.923	0	0	0	0	0	0	0
19	0	0	0	1.468	-14.0	7.416	7.416	0	0	0	0	0
20	0	0	0	0	1.468	7.416	7.416	0	0	0	0	0
21	0	0	0	0	0	1.593	-14.0	7.886	7.886	0	0	0
22	0	0	0	0	0	0	1.593	7.886	7.886	0	0	0
23	0	0	0	0	0	0	0	2.476	-14.0	0	0	0
24	0	0	0	0	0	0	0	0	2.476	0	0	0
25	0	0	0	0	0	0	0	0	0	8.203	2.161	2.161
26	0	0	0	0	0	0	0	0	0	0	8.815	0
27	0	0	0	0	0	0	0	0	0	0	0	8.611

Spectra

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

PPM	Amplitude	Peak Type
0.909603	0.498138	standard
0.922737	1.00006	standard
0.935844	0.5205	standard
1.43545	0.0422773	standard
1.44819	0.172541	standard
1.46095	0.342915	standard
1.47376	0.366375	standard
1.48649	0.208453	standard
1.49937	0.0546047	standard
1.56789	0.104082	standard
1.58064	0.321713	standard
1.59328	0.42875	standard
1.60595	0.26964	standard
1.61858	0.0718062	standard
2.46344	0.345309	standard
2.4765	0.673598	standard
2.48959	0.343204	standard
8.19963	0.236357	standard
8.203	0.392173	standard
8.20624	0.239598	standard
8.60939	0.395242	standard
8.61271	0.395244	standard
8.81291	0.392383	standard
8.81635	0.392383	standard
0.775481	0.196536	standard
0.922583	1.0	standard
1.06977	0.558852	standard
1.27062	0.344827	standard
1.38433	0.598855	standard
1.47779	0.508695	standard
1.59182	0.61787	standard
1.74914	0.318694	standard
1.76918	0.315504	standard
1.89549	0.0839081	standard
2.02414	0.0478391	standard
2.31446	0.320054	standard
2.47632	0.605343	standard
2.66086	0.160529	standard
2.71249	0.110285	standard
8.1538	0.273536	standard
8.20046	0.507275	standard
8.25048	0.361607	standard
8.5873	0.573086	standard
8.63747	0.488151	standard
8.79033	0.562374	standard
8.84039	0.493791	standard
0.788706	0.208333	standard
0.923165	1.00001	standard
1.0291	0.530964	standard
1.2001	0.103822	standard
1.22132	0.104838	standard
1.28902	0.222269	standard
1.43064	0.474257	standard
1.51494	0.571588	standard
1.56722	0.670344	standard
1.63508	0.386961	standard
1.70642	0.301997	standard
1.82646	0.0678873	standard
2.17341	0.0194851	standard
2.36074	0.355326	standard
2.47684	0.663749	standard
2.60511	0.195147	standard
8.1699	0.31163	standard
8.20184	0.5579	standard
8.23507	0.375572	standard
8.59487	0.602736	standard
8.62838	0.537295	standard
8.79823	0.592583	standard
8.83176	0.54522	standard
0.821751	0.248028	standard
0.83523	0.247132	standard
0.922169	1.00001	standard
1.0084	0.563702	standard
1.14951	0.0303411	standard
1.2448	0.075201	standard
1.32737	0.16876	standard
1.42389	0.355525	standard
1.51995	0.579368	standard
1.55503	0.572403	standard
1.58288	0.54552	standard
1.68601	0.237149	standard
1.76929	0.070734	standard
2.2481	0.0136081	standard
2.38679	0.37645	standard
2.4772	0.68588	standard
2.57492	0.224197	standard
8.17815	0.317321	standard
8.20231	0.557137	standard
8.22717	0.365034	standard
8.59881	0.589852	standard
8.62393	0.540124	standard
8.80227	0.581763	standard
8.8274	0.547056	standard
0.833368	0.271604	standard
0.922368	1.00001	standard
1.00028	0.568211	standard
1.12105	0.0253761	standard
1.26564	0.0672462	standard
1.34076	0.159081	standard
1.42738	0.329027	standard
1.47471	0.390163	standard
1.50958	0.592477	standard
1.5491	0.55942	standard
1.59198	0.546897	standard
1.67638	0.230843	standard
1.75138	0.0673505	standard
2.27399	0.0137561	standard
2.39604	0.385787	standard
2.47715	0.688079	standard
2.56432	0.239632	standard
8.18093	0.320322	standard
8.20248	0.558802	standard
8.22459	0.362844	standard
8.60012	0.587752	standard
8.62247	0.543219	standard
8.80362	0.580437	standard
8.82599	0.549652	standard
0.842594	0.294651	standard
0.922409	1.0	standard
0.993246	0.577828	standard
1.10334	0.024753	standard
1.19692	0.0127841	standard
1.28339	0.0630142	standard
1.35205	0.155675	standard
1.43063	0.31881	standard
1.5112	0.620481	standard
1.54996	0.55399	standard
1.59095	0.572837	standard
1.66878	0.228059	standard
1.73729	0.0652788	standard
2.28688	0.0120761	standard
2.40363	0.39608	standard
2.4771	0.694808	standard
2.5557	0.254685	standard
8.1831	0.323649	standard
8.20257	0.561696	standard
8.22247	0.362112	standard
8.60119	0.587782	standard
8.62134	0.547359	standard
8.80475	0.581751	standard
8.82479	0.554058	standard
0.883299	0.40815	standard
0.922181	1.00005	standard
0.959911	0.584156	standard
1.04804	0.00596913	standard
1.07859	0.00357112	standard
1.3717	0.0460302	standard
1.40869	0.145148	standard
1.44835	0.288204	standard
1.48586	0.317004	standard
1.52104	0.291411	standard
1.54119	0.155634	standard
1.55853	0.335596	standard
1.59369	0.375568	standard
1.63159	0.207072	standard
1.6681	0.0597931	standard
2.43891	0.398566	standard
2.47698	0.700437	standard
2.5155	0.316015	standard
8.19309	0.284541	standard
8.20291	0.475977	standard
8.2128	0.294297	standard
8.60604	0.487148	standard
8.61612	0.469882	standard
8.8097	0.479054	standard
8.81972	0.478963	standard
0.896443	0.450431	standard
0.922312	1.00001	standard
0.948167	0.553574	standard
1.4032	0.0422707	standard
1.42811	0.15316	standard
1.45418	0.289894	standard
1.47965	0.316022	standard
1.50393	0.200496	standard
1.5283	0.0738058	standard
1.5453	0.124399	standard
1.56916	0.301437	standard
1.59387	0.363437	standard
1.61949	0.215034	standard
1.64399	0.0605124	standard
2.45098	0.369622	standard
2.47681	0.687877	standard
2.50249	0.336327	standard
8.19642	0.256685	standard
8.2029	0.420595	standard
8.20951	0.25492	standard
8.60772	0.421754	standard
8.61448	0.421765	standard
8.81125	0.421739	standard
8.81801	0.421726	standard
0.903003	0.47226	standard
0.922531	1.00001	standard
0.942094	0.537579	standard
1.41924	0.0417932	standard
1.43817	0.160536	standard
1.45733	0.312524	standard
1.47655	0.332174	standard
1.49544	0.198332	standard
1.51438	0.0598112	standard
1.55613	0.110313	standard
1.57486	0.306327	standard
1.59377	0.386023	standard
1.61293	0.237064	standard
1.63155	0.0648593	standard
2.45714	0.35372	standard
2.47664	0.679596	standard
2.49608	0.341806	standard
8.19801	0.242912	standard
8.203	0.40156	standard
8.20786	0.245153	standard
8.60856	0.404304	standard
8.61354	0.404309	standard
8.81208	0.402327	standard
8.81718	0.402322	standard
0.906953	0.487794	standard
0.92266	1.00029	standard
0.938369	0.527741	standard
1.42897	0.0422301	standard
1.4442	0.168935	standard
1.45949	0.32912	standard
1.47484	0.351343	standard
1.49009	0.204016	standard
1.50548	0.0565067	standard
1.56312	0.106081	standard
1.57832	0.315098	standard
1.59351	0.41005	standard
1.60875	0.255849	standard
1.62379	0.0688536	standard
2.46088	0.346577	standard
2.47654	0.674529	standard
2.49217	0.344218	standard
8.19901	0.239041	standard
8.203	0.395332	standard
8.20686	0.241818	standard
8.60901	0.395839	standard
8.61309	0.395841	standard
8.81265	0.398257	standard
8.81661	0.398254	standard
0.909599	0.49733	standard
0.922737	1.00006	standard
0.935844	0.520372	standard
1.43545	0.0422873	standard
1.44819	0.172757	standard
1.46095	0.342619	standard
1.47376	0.366673	standard
1.48649	0.208503	standard
1.49937	0.0546177	standard
1.56789	0.104138	standard
1.58064	0.321316	standard
1.59328	0.429031	standard
1.60596	0.269423	standard
1.61859	0.0716957	standard
2.46344	0.345235	standard
2.4765	0.673875	standard
2.48959	0.34332	standard
8.19963	0.236353	standard
8.203	0.392166	standard
8.20624	0.239595	standard
8.60939	0.395235	standard
8.61271	0.395236	standard
8.81291	0.392377	standard
8.81635	0.392375	standard
0.911496	0.50273	standard
0.922776	1.00097	standard
0.934017	0.515949	standard
1.44007	0.0427404	standard
1.45101	0.177994	standard
1.46199	0.352575	standard
1.47297	0.374185	standard
1.4839	0.21025	standard
1.49497	0.0540929	standard
1.57136	0.102225	standard
1.58227	0.325658	standard
1.59314	0.43904	standard
1.60402	0.279947	standard
1.61486	0.075141	standard
2.46526	0.343549	standard
2.47647	0.671587	standard
2.48769	0.343886	standard
8.20021	0.238386	standard
8.203	0.391714	standard
8.20579	0.238386	standard
8.60956	0.390147	standard
8.61254	0.390148	standard
8.8132	0.393406	standard
8.81606	0.393405	standard
0.912262	0.504338	standard
0.92279	1.00054	standard
0.933285	0.514869	standard
1.44195	0.0421543	standard
1.45216	0.178587	standard
1.46238	0.356007	standard
1.47263	0.375601	standard
1.48288	0.211915	standard
1.49318	0.0541084	standard
1.57273	0.101701	standard
1.58294	0.329441	standard
1.59309	0.446233	standard
1.60327	0.284385	standard
1.61336	0.07578	standard
2.466	0.342612	standard
2.47646	0.671329	standard
2.48695	0.342372	standard
8.20038	0.237577	standard
8.203	0.390701	standard
8.20562	0.237577	standard
8.60966	0.388909	standard
8.61245	0.38891	standard
8.81329	0.392365	standard
8.81597	0.392364	standard
0.912919	0.503743	standard
0.92281	1.00009	standard
0.932647	0.514632	standard
1.44356	0.0417757	standard
1.45317	0.178977	standard
1.46275	0.359469	standard
1.47235	0.381056	standard
1.48193	0.21232	standard
1.49163	0.0536672	standard
1.57397	0.101142	standard
1.58352	0.327137	standard
1.59304	0.44929	standard
1.60256	0.286489	standard
1.61204	0.0764185	standard
2.46664	0.342235	standard
2.47645	0.66979	standard
2.48629	0.342233	standard
8.20057	0.237978	standard
8.203	0.390472	standard
8.20543	0.237979	standard
8.60975	0.388451	standard
8.61235	0.388451	standard
8.81339	0.392183	standard
8.81588	0.392183	standard
0.914035	0.507919	standard
0.922827	1.00002	standard
0.931595	0.510605	standard
1.44628	0.0424648	standard
1.4548	0.182085	standard
1.46333	0.365257	standard
1.4719	0.382139	standard
1.48043	0.211788	standard
1.489	0.053051	standard
1.576	0.100372	standard
1.5845	0.33126	standard
1.59298	0.4536	standard
1.60144	0.292865	standard
1.60989	0.0784228	standard
2.4677	0.342355	standard
2.47644	0.670215	standard
2.4852	0.341708	standard
8.20084	0.237827	standard
8.203	0.390155	standard
8.20516	0.237827	standard
8.60995	0.391852	standard
8.61216	0.391853	standard
8.81347	0.387674	standard
8.8158	0.387673	standard
0.91449	0.508436	standard
0.922832	1.00009	standard
0.931137	0.511256	standard
1.44739	0.0426598	standard
1.45548	0.183558	standard
1.46358	0.366764	standard
1.47169	0.384168	standard
1.47977	0.211327	standard
1.48791	0.0524844	standard
1.57687	0.0997752	standard
1.58493	0.328756	standard
1.59294	0.456679	standard
1.601	0.293119	standard
1.60898	0.0792142	standard
2.46817	0.34233	standard
2.47643	0.670526	standard
2.48474	0.342317	standard
8.20092	0.236199	standard
8.203	0.388989	standard
8.20508	0.236199	standard
8.61005	0.395356	standard
8.61206	0.395356	standard
8.81357	0.390582	standard
8.81569	0.390582	standard
0.914903	0.509277	standard
0.922835	1.00015	standard
0.930736	0.511011	standard
1.44841	0.0431125	standard
1.4561	0.184995	standard
1.4638	0.369382	standard
1.47149	0.386357	standard
1.47919	0.21333	standard
1.48693	0.052236	standard
1.57764	0.0995524	standard
1.5853	0.330632	standard
1.59292	0.458272	standard
1.60055	0.297088	standard
1.60817	0.079687	standard
2.4686	0.342462	standard
2.47643	0.67067	standard
2.48433	0.34222	standard
8.20101	0.235438	standard
8.203	0.388628	standard
8.20499	0.235438	standard
8.61003	0.390161	standard
8.61207	0.390162	standard
8.81367	0.395114	standard
8.81559	0.395113	standard
0.916763	0.51116	standard
0.922872	1.00386	standard
0.928923	0.511792	standard
1.4529	0.0435565	standard
1.45881	0.192776	standard
1.46475	0.380399	standard
1.47068	0.38997	standard
1.47661	0.209731	standard
1.48253	0.0514631	standard
1.58106	0.0967928	standard
1.58698	0.328268	standard
1.59283	0.466538	standard
1.59871	0.306949	standard
1.60456	0.0817833	standard
2.47038	0.341555	standard
2.47643	0.669834	standard
2.48247	0.341477	standard
8.20146	0.234781	standard
8.203	0.387973	standard
8.20454	0.234781	standard
8.61032	0.39586	standard
8.61178	0.39586	standard
8.81384	0.389381	standard
8.81542	0.389381	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

5-Hex-1-ynylnicotinic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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