N-(4-fluorobenzyl)-4-hydroxybutanamide

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02009
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H14FNO2/c12-10-5-3-9(4-6-10)8-13-11(15)2-1-7-14/h3-6,14H,1-2,7-8H2,(H,13,15)
	Note 1	18,19?24,25
	Note 2	Non-hydrogen additional coupling;
	Note 3	spin name(s):"20,21", coupling of "5.372117" with "19F"
	Note 4	spin name(s):"22,23", coupling of "9.095427" with "19F"

Sample description:

Compound	Type	Concentration
N-(4-fluorobenzyl)-4-hydroxybutanamide	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	1.828	-14.0	7.929	7.929	0	0	0	0	7.006	7.006	0	0
17	0	1.828	7.929	7.929	0	0	0	0	7.006	7.006	0	0
18	0	0	2.344	-14.0	0	0	0	0	0	0	0	0
19	0	0	0	2.344	0	0	0	0	0	0	0	0
20	0	0	0	0	7.309	1.5	8.176	0	0	0	0	0
21	0	0	0	0	0	7.309	0	8.176	0	0	0	0
22	0	0	0	0	0	0	7.114	1.5	0	0	0	0
23	0	0	0	0	0	0	0	7.114	0	0	0	0
24	0	0	0	0	0	0	0	0	3.583	-14.0	0	0
25	0	0	0	0	0	0	0	0	0	3.583	0	0
26	0	0	0	0	0	0	0	0	0	0	4.345	-14.0
27	0	0	0	0	0	0	0	0	0	0	0	4.345

Spectra

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

PPM	Amplitude	Peak Type
1.80342	0.0638595	standard
1.8159	0.207466	standard
1.82829	0.317538	standard
1.84074	0.213849	standard
1.85317	0.0701456	standard
2.33128	0.259173	standard
2.34446	0.48967	standard
2.35769	0.242088	standard
3.57168	0.255415	standard
3.58335	0.498602	standard
3.59504	0.255328	standard
4.34544	1.0	standard
7.09977	0.200093	standard
7.1141	0.346207	standard
7.12848	0.219506	standard
7.29847	0.225299	standard
7.30753	0.253726	standard
7.31178	0.246603	standard
7.32086	0.206139	standard
1.38994	0.0265451	standard
1.46602	0.0346481	standard
1.55935	0.0701261	standard
1.6383	0.131341	standard
1.70773	0.0916961	standard
1.813	0.304861	standard
1.983	0.30142	standard
2.20621	0.383941	standard
2.34708	0.396846	standard
2.52708	0.11036	standard
2.60071	0.0705901	standard
2.91086	0.0117001	standard
2.97355	0.0116351	standard
3.08315	0.0140851	standard
3.42901	0.260849	standard
3.5839	0.490716	standard
3.75629	0.218742	standard
4.34544	1.0	standard
6.84985	0.0761351	standard
7.06915	0.291937	standard
7.11408	0.265772	standard
7.1799	0.277579	standard
7.29976	0.362259	standard
7.52263	0.0779162	standard
7.65137	0.0107681	standard
1.54814	0.0213391	standard
1.58345	0.0253831	standard
1.66895	0.0714093	standard
1.70104	0.109566	standard
1.82114	0.223905	standard
1.88141	0.0653861	standard
1.93775	0.207692	standard
2.03257	0.0751834	standard
2.05662	0.080907	standard
2.23088	0.256893	standard
2.34696	0.292646	standard
2.47139	0.0900491	standard
2.50486	0.073685	standard
3.47576	0.226913	standard
3.58502	0.409971	standard
3.70054	0.185477	standard
4.34544	1.0	standard
6.94704	0.0996753	standard
7.09126	0.293116	standard
7.21804	0.394235	standard
7.30698	0.247761	standard
7.33352	0.193403	standard
7.4436	0.102953	standard
7.52442	0.00626813	standard
1.62427	0.026548	standard
1.64296	0.0293381	standard
1.73203	0.124534	standard
1.82413	0.233562	standard
1.91254	0.206139	standard
1.99118	0.0679811	standard
2.00601	0.0696202	standard
2.25467	0.251128	standard
2.34686	0.313227	standard
2.44202	0.108721	standard
2.45867	0.0984374	standard
3.50016	0.242688	standard
3.58487	0.435587	standard
3.67155	0.203346	standard
4.34544	1.0	standard
6.99298	0.120364	standard
7.10056	0.301478	standard
7.21172	0.335484	standard
7.23455	0.292375	standard
7.30468	0.242355	standard
7.32523	0.19355	standard
7.33542	0.189578	standard
7.40635	0.1248	standard
7.46262	0.00734213	standard
1.64921	0.0290171	standard
1.6629	0.0313311	standard
1.74229	0.131539	standard
1.82485	0.238725	standard
1.90385	0.207659	standard
1.97626	0.066738	standard
1.98744	0.0675726	standard
2.26391	0.251491	standard
2.34694	0.325513	standard
2.43209	0.117687	standard
2.44352	0.110348	standard
3.50876	0.24637	standard
3.58467	0.442998	standard
3.66179	0.209143	standard
4.34544	1.0	standard
7.0078	0.128148	standard
7.10323	0.304394	standard
7.20069	0.262886	standard
7.24347	0.25092	standard
7.30421	0.242126	standard
7.32292	0.194914	standard
7.33231	0.194718	standard
7.39435	0.133032	standard
7.44239	0.00786713	standard
1.66925	0.0314471	standard
1.67887	0.0332663	standard
1.75055	0.138442	standard
1.82531	0.244147	standard
1.89683	0.208862	standard
1.96393	0.0663334	standard
1.97197	0.0666865	standard
2.27157	0.252936	standard
2.34703	0.338864	standard
2.42419	0.126562	standard
3.51578	0.248686	standard
3.58449	0.449261	standard
3.65393	0.214079	standard
4.34544	1.0	standard
7.01942	0.135035	standard
7.10523	0.307562	standard
7.1924	0.242512	standard
7.24953	0.240848	standard
7.30395	0.242453	standard
7.32118	0.196088	standard
7.32957	0.19905	standard
7.38502	0.140169	standard
1.75243	0.0500842	standard
1.78981	0.182852	standard
1.8269	0.286877	standard
1.86424	0.212935	standard
1.90095	0.0700843	standard
2.30632	0.262686	standard
2.34573	0.433234	standard
2.3853	0.190696	standard
3.54878	0.248816	standard
3.58365	0.47832	standard
3.61855	0.241618	standard
4.34544	1.0	standard
7.06914	0.171206	standard
7.11191	0.324429	standard
7.15521	0.22496	standard
7.27775	0.228978	standard
7.30486	0.247131	standard
7.31786	0.224337	standard
7.34519	0.177607	standard
1.77802	0.0573048	standard
1.80302	0.194406	standard
1.82775	0.304142	standard
1.85268	0.214162	standard
1.87734	0.0697721	standard
2.31862	0.264463	standard
2.34495	0.464813	standard
2.37135	0.214834	standard
3.56018	0.2501	standard
3.58346	0.488013	standard
3.60678	0.250051	standard
4.34544	1.0	standard
7.08469	0.18513	standard
7.11326	0.333568	standard
7.14206	0.22224	standard
7.28789	0.226811	standard
7.30597	0.24989	standard
7.31463	0.234153	standard
7.3328	0.191341	standard
1.79074	0.0604084	standard
1.80954	0.199907	standard
1.82806	0.310996	standard
1.84676	0.215087	standard
1.86531	0.0701833	standard
2.32489	0.264551	standard
2.34467	0.47832	standard
2.36448	0.227289	standard
3.56593	0.252893	standard
3.5834	0.492727	standard
3.6009	0.252741	standard
4.34544	1.0	standard
7.09233	0.192645	standard
7.11374	0.336397	standard
7.13531	0.22101	standard
7.29308	0.225867	standard
7.30665	0.250681	standard
7.31321	0.239029	standard
7.32682	0.198231	standard
1.79837	0.0624779	standard
1.81338	0.201328	standard
1.82822	0.314782	standard
1.84318	0.213483	standard
1.85802	0.0700792	standard
2.32873	0.263692	standard
2.34453	0.484012	standard
2.36037	0.233991	standard
3.56937	0.254252	standard
3.58335	0.496226	standard
3.59734	0.253959	standard
4.34544	1.0	standard
7.09677	0.197042	standard
7.11392	0.339973	standard
7.13117	0.219862	standard
7.2963	0.225735	standard
7.30716	0.252308	standard
7.31234	0.243308	standard
7.32322	0.203193	standard
1.80342	0.0638615	standard
1.8159	0.207474	standard
1.82829	0.317495	standard
1.84074	0.213858	standard
1.85317	0.0701476	standard
2.33128	0.259184	standard
2.34446	0.48969	standard
2.35769	0.242098	standard
3.57168	0.255424	standard
3.58335	0.498564	standard
3.59504	0.255337	standard
4.34544	1.0	standard
7.09977	0.200093	standard
7.1141	0.346192	standard
7.12849	0.219506	standard
7.29847	0.225299	standard
7.30753	0.253729	standard
7.31178	0.246608	standard
7.32086	0.206139	standard
1.80704	0.0646591	standard
1.81773	0.207494	standard
1.82834	0.318172	standard
1.83901	0.211941	standard
1.84965	0.070088	standard
2.33311	0.259405	standard
2.34441	0.492784	standard
2.35576	0.24483	standard
3.57334	0.256028	standard
3.58335	0.499892	standard
3.59336	0.256033	standard
4.34544	1.0	standard
7.10194	0.203311	standard
7.11414	0.337605	standard
7.12641	0.220107	standard
7.3	0.225106	standard
7.30775	0.253594	standard
7.31147	0.247154	standard
7.31924	0.208576	standard
1.80848	0.066322	standard
1.81846	0.209704	standard
1.82838	0.318386	standard
1.83831	0.213932	standard
1.84826	0.0698131	standard
2.33385	0.260286	standard
2.34441	0.492278	standard
2.35497	0.246507	standard
3.57403	0.256149	standard
3.58335	0.500046	standard
3.59266	0.256154	standard
4.34544	1.0	standard
7.10276	0.204117	standard
7.11422	0.345143	standard
7.1257	0.218799	standard
7.30065	0.225834	standard
7.30789	0.255115	standard
7.31135	0.247228	standard
7.3186	0.20933	standard
1.80976	0.0665785	standard
1.81906	0.211983	standard
1.8284	0.319554	standard
1.83769	0.210668	standard
1.84702	0.0688861	standard
2.33451	0.256207	standard
2.34437	0.495734	standard
2.35427	0.250669	standard
3.57458	0.256908	standard
3.58335	0.500886	standard
3.59207	0.256629	standard
4.34544	1.0	standard
7.10343	0.203793	standard
7.11414	0.343971	standard
7.12492	0.219545	standard
7.30117	0.22586	standard
7.30796	0.255817	standard
7.31118	0.247942	standard
7.31798	0.209982	standard
1.81184	0.0667046	standard
1.82013	0.210627	standard
1.82841	0.319584	standard
1.83669	0.214016	standard
1.84494	0.0688164	standard
2.33559	0.256642	standard
2.34436	0.496353	standard
2.35318	0.250941	standard
3.57557	0.257401	standard
3.58335	0.501526	standard
3.59113	0.257403	standard
4.34544	1.0	standard
7.10465	0.205659	standard
7.11421	0.349731	standard
7.1238	0.218375	standard
7.30203	0.224801	standard
7.30806	0.254079	standard
7.31098	0.248625	standard
7.31702	0.211563	standard
1.81274	0.0668167	standard
1.82057	0.214106	standard
1.82842	0.319879	standard
1.83626	0.210752	standard
1.84415	0.0687332	standard
2.33603	0.255224	standard
2.34436	0.496642	standard
2.35274	0.252795	standard
3.57596	0.257869	standard
3.58331	0.502804	standard
3.59073	0.257678	standard
4.34544	1.0	standard
7.10522	0.206904	standard
7.11427	0.348945	standard
7.12334	0.219097	standard
7.30248	0.224929	standard
7.30821	0.256849	standard
7.31083	0.253108	standard
7.31657	0.212746	standard
1.81353	0.0668787	standard
1.82097	0.214689	standard
1.82845	0.321029	standard
1.83587	0.210709	standard
1.84336	0.0686952	standard
2.33648	0.257006	standard
2.34436	0.49648	standard
2.35229	0.251368	standard
3.57636	0.258238	standard
3.5833	0.503292	standard
3.59033	0.257965	standard
4.34544	1.0	standard
7.10565	0.206357	standard
7.11428	0.352229	standard
7.12291	0.217937	standard
7.30282	0.225443	standard
7.30826	0.256423	standard
7.31078	0.252691	standard
7.31623	0.213865	standard
1.81695	0.0681522	standard
1.82274	0.211858	standard
1.82844	0.324013	standard
1.83419	0.211928	standard
1.83994	0.0682296	standard
2.33826	0.255198	standard
2.34431	0.500412	standard
2.35046	0.25495	standard
3.57795	0.258671	standard
3.5833	0.504653	standard
3.58875	0.258317	standard
4.34544	1.0	standard
7.10769	0.209654	standard
7.11426	0.341295	standard
7.12087	0.217959	standard
7.30433	0.223975	standard
7.30851	0.257169	standard
7.31044	0.254271	standard
7.31463	0.218236	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

N-(4-fluorobenzyl)-4-hydroxybutanamide

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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