1-(2-Furyl)pentane-1,4-dione

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02439
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H10O3/c1-7(10)4-5-8(11)9-3-2-6-12-9/h2-3,6H,4-5H2,1H3
	Note 1	18,19?20,21
	Note 2	17?22

Sample description:

Compound	Type	Concentration
1-(2-Furyl)pentane-1,4-dione	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

	13	14	15	16	17	18	19	20	21	22
13	2.255	-14.0	-14.0	0	0	0	0	0	0	0
14	0	2.255	-14.0	0	0	0	0	0	0	0
15	0	0	2.255	0	0	0	0	0	0	0
16	0	0	0	7.806	1.455	0	0	0	0	1.112
17	0	0	0	0	7.509	0	0	0	0	4.033
18	0	0	0	0	0	2.977	-14.0	6.45	6.45	0
19	0	0	0	0	0	0	2.977	6.45	6.45	0
20	0	0	0	0	0	0	0	3.173	-14.0	0
21	0	0	0	0	0	0	0	0	3.173	0
22	0	0	0	0	0	0	0	0	0	6.69

Spectra

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

PPM	Amplitude	Peak Type
2.25539	1.0	standard
2.96618	0.153585	standard
2.9769	0.331061	standard
2.98762	0.190459	standard
3.16266	0.188669	standard
3.17343	0.331023	standard
3.18415	0.153578	standard
6.68751	0.137303	standard
6.69341	0.137322	standard
7.50463	0.119698	standard
7.50652	0.126049	standard
7.5112	0.127655	standard
7.5129	0.121876	standard
7.80594	0.224788	standard
2.25539	1.0	standard
2.72796	0.0246901	standard
2.83766	0.0490971	standard
2.98081	0.29292	standard
3.06602	0.530302	standard
3.08437	0.530466	standard
3.16949	0.292366	standard
3.31267	0.0478192	standard
3.42227	0.0223711	standard
6.64399	0.125033	standard
6.73281	0.152573	standard
7.47611	0.146616	standard
7.54763	0.112695	standard
7.5752	0.118533	standard
7.80548	0.228618	standard
2.25539	1.0	standard
2.82358	0.0336502	standard
2.88313	0.075841	standard
2.97641	0.261486	standard
3.04836	0.341915	standard
3.10186	0.341837	standard
3.17392	0.261221	standard
3.26714	0.0754755	standard
3.32675	0.0330242	standard
6.65968	0.129087	standard
6.71907	0.147758	standard
7.47016	0.126748	standard
7.48645	0.139544	standard
7.53384	0.116745	standard
7.55216	0.11819	standard
7.80579	0.226388	standard
2.25539	1.0	standard
2.86878	0.044001	standard
2.90394	0.0677662	standard
2.9264	0.072109	standard
2.97567	0.244434	standard
3.03864	0.274545	standard
3.11169	0.274504	standard
3.17466	0.244328	standard
3.2238	0.0719315	standard
3.24641	0.0674916	standard
3.28156	0.04373	standard
6.6675	0.131776	standard
6.71198	0.144626	standard
7.47909	0.12512	standard
7.4918	0.135909	standard
7.52728	0.119352	standard
7.54096	0.118529	standard
7.8059	0.226029	standard
2.25539	1.0	standard
2.88325	0.049034	standard
2.9108	0.0685131	standard
2.93861	0.0806082	standard
2.97567	0.240016	standard
3.03431	0.255612	standard
3.11601	0.255576	standard
3.17466	0.239942	standard
3.2116	0.0805548	standard
3.23954	0.0683122	standard
3.26709	0.048836	standard
6.67026	0.132147	standard
6.70985	0.144741	standard
7.48223	0.124342	standard
7.49364	0.134811	standard
7.52515	0.119975	standard
7.53737	0.11868	standard
7.80594	0.225623	standard
2.25539	1.0	standard
2.89448	0.0538933	standard
2.91657	0.070391	standard
2.94736	0.0911887	standard
2.97572	0.237957	standard
3.0303	0.24185	standard
3.12003	0.241825	standard
3.17461	0.238379	standard
3.20285	0.0911753	standard
3.23376	0.070225	standard
3.25583	0.0537386	standard
6.67223	0.132895	standard
6.70795	0.143611	standard
7.4847	0.123889	standard
7.49514	0.133738	standard
7.52336	0.12042	standard
7.53439	0.118393	standard
7.80594	0.225499	standard
2.25539	1.0	standard
2.94434	0.099737	standard
2.97576	0.265373	standard
3.00642	0.203082	standard
3.14391	0.203069	standard
3.17457	0.265355	standard
3.206	0.099712	standard
6.68147	0.13769	standard
6.69927	0.139093	standard
7.49653	0.121568	standard
7.50181	0.127981	standard
7.51599	0.126243	standard
7.52132	0.120875	standard
7.80599	0.225461	standard
2.25539	1.0	standard
2.95479	0.125431	standard
2.97616	0.300373	standard
2.99734	0.196645	standard
3.15294	0.198165	standard
3.17417	0.300339	standard
3.19554	0.125418	standard
6.68445	0.13875	standard
6.69637	0.138783	standard
7.50051	0.120508	standard
7.50411	0.126514	standard
7.51358	0.126636	standard
7.51718	0.120747	standard
7.80601	0.224612	standard
2.25539	1.0	standard
2.96051	0.138784	standard
2.97655	0.317025	standard
2.99263	0.194022	standard
3.1577	0.194021	standard
3.17378	0.317038	standard
3.18978	0.140201	standard
6.68592	0.13805	standard
6.69488	0.13811	standard
7.50257	0.120315	standard
7.50531	0.126397	standard
7.51237	0.126417	standard
7.51512	0.120382	standard
7.80601	0.224184	standard
2.25539	1.0	standard
2.96396	0.148073	standard
2.97678	0.326283	standard
2.98965	0.191264	standard
3.16068	0.191261	standard
3.17355	0.32628	standard
3.18638	0.148069	standard
6.68685	0.139336	standard
6.69406	0.139334	standard
7.50387	0.121443	standard
7.50595	0.127209	standard
7.51161	0.125895	standard
7.51387	0.119666	standard
7.80602	0.224498	standard
2.25539	1.0	standard
2.96618	0.153578	standard
2.9769	0.331049	standard
2.98762	0.19045	standard
3.16266	0.188661	standard
3.17343	0.331011	standard
3.18415	0.153571	standard
6.68751	0.13732	standard
6.69341	0.13732	standard
7.50463	0.119727	standard
7.50652	0.126063	standard
7.5112	0.127653	standard
7.5129	0.121869	standard
7.80594	0.224798	standard
2.25539	1.0	standard
2.96781	0.156238	standard
2.97695	0.332147	standard
2.98619	0.188169	standard
3.16415	0.188245	standard
3.17333	0.335223	standard
3.18252	0.156148	standard
6.68785	0.137937	standard
6.69307	0.137914	standard
7.50529	0.1207	standard
7.50683	0.126734	standard
7.51086	0.126673	standard
7.5124	0.120705	standard
7.80601	0.224664	standard
2.25539	1.0	standard
2.96845	0.158278	standard
2.977	0.334587	standard
2.98559	0.186606	standard
3.16474	0.186605	standard
3.17333	0.334586	standard
3.18188	0.158277	standard
6.6881	0.138166	standard
6.69282	0.138166	standard
7.50544	0.119576	standard
7.50695	0.125692	standard
7.51077	0.12772	standard
7.51208	0.12228	standard
7.80601	0.222973	standard
2.25539	1.0	standard
2.969	0.160306	standard
2.97702	0.335919	standard
2.98505	0.187169	standard
3.16524	0.185155	standard
3.17331	0.33587	standard
3.18133	0.160298	standard
6.68821	0.138183	standard
6.6927	0.138153	standard
7.50576	0.121751	standard
7.50703	0.12729	standard
7.51065	0.127251	standard
7.51193	0.121641	standard
7.80596	0.226213	standard
2.25539	1.0	standard
2.96989	0.16104	standard
2.97705	0.336192	standard
2.9842	0.186574	standard
3.16608	0.184773	standard
3.17326	0.337957	standard
3.18039	0.162596	standard
6.68843	0.14019	standard
6.69249	0.140254	standard
7.50613	0.121825	standard
7.50725	0.127498	standard
7.51043	0.127468	standard
7.51156	0.121814	standard
7.80594	0.223904	standard
2.25539	1.0	standard
2.97029	0.161314	standard
2.97707	0.337738	standard
2.98386	0.183809	standard
3.16642	0.185629	standard
3.17326	0.337724	standard
3.18	0.163106	standard
6.68859	0.137258	standard
6.69233	0.137295	standard
7.50616	0.119059	standard
7.50739	0.125608	standard
7.51033	0.128196	standard
7.51136	0.122504	standard
7.80594	0.224699	standard
2.25539	1.0	standard
2.97063	0.16341	standard
2.97707	0.337496	standard
2.98351	0.184999	standard
3.16682	0.185006	standard
3.17326	0.337554	standard
3.17965	0.161674	standard
6.68868	0.139563	standard
6.69223	0.139591	standard
7.50643	0.123345	standard
7.50736	0.128614	standard
7.5102	0.125968	standard
7.51133	0.119713	standard
7.80602	0.225746	standard
2.25539	1.0	standard
2.97217	0.166627	standard
2.97712	0.339477	standard
2.98207	0.18333	standard
3.16826	0.183329	standard
3.17321	0.339477	standard
3.17816	0.166627	standard
6.68902	0.142078	standard
6.69183	0.135803	standard
7.50694	0.122131	standard
7.50769	0.127655	standard
7.50987	0.124281	standard
7.51081	0.117579	standard
7.80603	0.223436	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

1-(2-Furyl)pentane-1,4-dione

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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