6-Methoxy-1-tetralone

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.05275
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H12O2/c1-13-9-5-6-10-8(7-9)3-2-4-11(10)12/h5-7H,2-4H2,1H3
	Note 1	21,22?19,20

Sample description:

Compound	Type	Concentration
6-Methoxy-1-tetralone	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
14	3.896	-14.0	-14.0	0	0	0	0	0	0	0	0	0
15	0	3.896	-14.0	0	0	0	0	0	0	0	0	0
16	0	0	3.896	0	0	0	0	0	0	0	0	0
17	0	0	0	2.092	-14.0	6.622	6.622	6.622	6.622	0	0	0
18	0	0	0	0	2.092	6.622	6.622	6.622	6.622	0	0	0
19	0	0	0	0	0	2.652	-14.0	0	0	0	0	0
20	0	0	0	0	0	0	2.652	0	0	0	0	0
21	0	0	0	0	0	0	0	2.968	-14.0	0	0	0
22	0	0	0	0	0	0	0	0	2.968	0	0	0
23	0	0	0	0	0	0	0	0	0	6.951	8.672	1.336
24	0	0	0	0	0	0	0	0	0	0	7.929	0
25	0	0	0	0	0	0	0	0	0	0	0	6.94

Spectra

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

PPM	Amplitude	Peak Type
2.07028	0.031066	standard
2.08088	0.0946863	standard
2.09178	0.135223	standard
2.10266	0.0948456	standard
2.11334	0.0321915	standard
2.64123	0.097751	standard
2.65205	0.174229	standard
2.66289	0.0957054	standard
2.95774	0.0966123	standard
2.96854	0.174306	standard
2.9794	0.0965332	standard
3.89633	1.0	standard
6.94121	0.320465	standard
6.95761	0.128123	standard
7.92171	0.165133	standard
7.93594	0.164163	standard
1.92693	0.0580881	standard
2.06852	0.108996	standard
2.21993	0.118149	standard
2.36534	0.0815581	standard
2.52309	0.15954	standard
2.65997	0.167335	standard
2.83003	0.178679	standard
2.97434	0.172305	standard
3.13046	0.0733961	standard
3.89633	1.0	standard
6.84444	0.128948	standard
6.94953	0.259186	standard
7.03518	0.181276	standard
7.82989	0.195754	standard
7.93911	0.0294991	standard
8.05133	0.125757	standard
1.97425	0.0664811	standard
2.07735	0.120131	standard
2.18135	0.112072	standard
2.27726	0.0522181	standard
2.55721	0.131839	standard
2.65873	0.162095	standard
2.76744	0.0836591	standard
2.86975	0.1278	standard
2.9736	0.171671	standard
3.07948	0.0799901	standard
3.89633	1.0	standard
6.88288	0.143836	standard
6.93488	0.257519	standard
6.94477	0.255966	standard
7.0098	0.167941	standard
7.86025	0.185057	standard
7.93227	0.0285661	standard
8.0079	0.136259	standard
2.00351	0.0729981	standard
2.08299	0.12622	standard
2.16257	0.109471	standard
2.23808	0.0448241	standard
2.57794	0.121546	standard
2.65691	0.1666	standard
2.7363	0.0794093	standard
2.89244	0.11585	standard
2.97182	0.173182	standard
3.05181	0.0837981	standard
3.89633	1.0	standard
6.9013	0.154986	standard
6.93555	0.2612	standard
6.99612	0.160424	standard
7.87635	0.179254	standard
7.92305	0.0274171	standard
7.93683	0.0264671	standard
7.98711	0.1421	standard
2.01362	0.0755121	standard
2.08467	0.128128	standard
2.15589	0.108495	standard
2.224	0.0430121	standard
2.58528	0.118185	standard
2.6561	0.168259	standard
2.72677	0.0799343	standard
2.90025	0.112696	standard
2.9712	0.173942	standard
3.04248	0.0848881	standard
3.89633	1.0	standard
6.90731	0.16013	standard
6.93588	0.263034	standard
6.9915	0.15777	standard
7.88185	0.177094	standard
7.93981	0.0261801	standard
7.98037	0.143934	standard
2.02171	0.077393	standard
2.08597	0.129174	standard
2.15037	0.107366	standard
2.21229	0.0415641	standard
2.59141	0.115833	standard
2.65544	0.169957	standard
2.7192	0.080908	standard
2.90663	0.110632	standard
2.97073	0.174423	standard
3.035	0.08598	standard
3.89633	1.0	standard
6.912	0.165424	standard
6.93622	0.264998	standard
6.98768	0.15557	standard
7.88632	0.175307	standard
7.94159	0.0264021	standard
7.97503	0.145412	standard
2.02652	0.0273771	standard
2.05782	0.0864491	standard
2.0904	0.134084	standard
2.123	0.102009	standard
2.1548	0.036152	standard
2.62047	0.106282	standard
2.65288	0.173111	standard
2.68522	0.0880129	standard
2.93666	0.103248	standard
2.96906	0.174487	standard
3.00147	0.091278	standard
3.89633	1.0	standard
6.93743	0.304812	standard
6.97001	0.142456	standard
7.907	0.164401	standard
7.95149	0.150773	standard
2.04846	0.0287562	standard
2.0695	0.0903595	standard
2.09125	0.134872	standard
2.11304	0.0988704	standard
2.13429	0.034476	standard
2.63072	0.103003	standard
2.65237	0.174087	standard
2.67397	0.0907682	standard
2.94709	0.0998812	standard
2.96873	0.174594	standard
2.9904	0.0938986	standard
3.89633	1.0	standard
6.93851	0.40286	standard
6.96381	0.135484	standard
7.91411	0.152519	standard
7.94384	0.147188	standard
2.05942	0.0299142	standard
2.07519	0.0923665	standard
2.09156	0.135137	standard
2.10791	0.0972032	standard
2.12388	0.0332571	standard
2.63593	0.101419	standard
2.65218	0.174258	standard
2.66842	0.0922038	standard
2.95243	0.0976515	standard
2.96861	0.174662	standard
2.98486	0.0960457	standard
3.89633	1.0	standard
6.94033	0.453011	standard
6.96078	0.132103	standard
7.91818	0.144143	standard
7.93961	0.142968	standard
2.0659	0.0302063	standard
2.07863	0.0937471	standard
2.09168	0.135279	standard
2.10481	0.0957477	standard
2.11754	0.0328644	standard
2.63913	0.0995234	standard
2.6521	0.174369	standard
2.66512	0.0938912	standard
2.95559	0.0973993	standard
2.96854	0.174597	standard
2.98159	0.0960351	standard
3.89633	1.0	standard
6.9413	0.419242	standard
6.95882	0.128713	standard
7.92038	0.157672	standard
7.93727	0.1586	standard
2.07028	0.0310791	standard
2.08088	0.0947274	standard
2.09178	0.135281	standard
2.10266	0.0948856	standard
2.11334	0.0322055	standard
2.64123	0.097793	standard
2.65205	0.174304	standard
2.66289	0.0957464	standard
2.95774	0.0966543	standard
2.96854	0.17438	standard
2.9794	0.0965742	standard
3.89633	1.0	standard
6.94121	0.320795	standard
6.95761	0.128227	standard
7.92171	0.165143	standard
7.93594	0.164433	standard
2.07336	0.0310662	standard
2.08247	0.0945421	standard
2.09182	0.135024	standard
2.10118	0.0945986	standard
2.11026	0.0317705	standard
2.64275	0.0970687	standard
2.65204	0.173931	standard
2.66133	0.095746	standard
2.95924	0.0965221	standard
2.9685	0.174066	standard
2.97784	0.0962673	standard
3.89633	1.0	standard
6.94092	0.279013	standard
6.94399	0.181345	standard
6.95668	0.126569	standard
7.92265	0.1671	standard
7.93495	0.166377	standard
2.07462	0.0311547	standard
2.08311	0.0946115	standard
2.09183	0.135329	standard
2.10055	0.0948524	standard
2.10906	0.0317845	standard
2.64337	0.0971621	standard
2.65204	0.174265	standard
2.6607	0.0959399	standard
2.95983	0.0966028	standard
2.96849	0.174241	standard
2.97716	0.0966008	standard
3.89633	1.0	standard
6.94085	0.269137	standard
6.94463	0.16441	standard
6.95626	0.125848	standard
7.92305	0.16755	standard
7.93455	0.167542	standard
2.07568	0.0311002	standard
2.08369	0.0948423	standard
2.09183	0.135313	standard
2.10004	0.0947491	standard
2.108	0.03179	standard
2.64391	0.0972602	standard
2.652	0.174286	standard
2.66017	0.0959051	standard
2.96041	0.0967464	standard
2.96849	0.174393	standard
2.97667	0.096415	standard
3.89633	1.0	standard
6.94084	0.262603	standard
6.94507	0.154425	standard
6.95595	0.125153	standard
7.92344	0.167855	standard
7.93415	0.167855	standard
2.07751	0.0315031	standard
2.08458	0.094779	standard
2.09188	0.135384	standard
2.09913	0.0949296	standard
2.10626	0.0313987	standard
2.64478	0.096727	standard
2.65199	0.174552	standard
2.65919	0.0967281	standard
2.96129	0.0967181	standard
2.96849	0.174478	standard
2.97575	0.0965686	standard
3.89633	1.0	standard
6.94073	0.255489	standard
6.94582	0.142745	standard
6.95544	0.124884	standard
7.92399	0.168581	standard
7.93356	0.168232	standard
2.07829	0.031514	standard
2.08497	0.0947451	standard
2.09188	0.135269	standard
2.09877	0.0948554	standard
2.10548	0.0314574	standard
2.64517	0.0967004	standard
2.65199	0.174334	standard
2.65883	0.0966132	standard
2.96168	0.0967014	standard
2.96849	0.174343	standard
2.97536	0.0965452	standard
3.89633	1.0	standard
6.94069	0.253931	standard
6.94602	0.137507	standard
6.95524	0.124745	standard
7.92424	0.168151	standard
7.93331	0.168538	standard
2.07897	0.0314598	standard
2.08534	0.094883	standard
2.09188	0.135381	standard
2.09842	0.0948806	standard
2.1048	0.0314608	standard
2.64546	0.0965009	standard
2.65199	0.174329	standard
2.65851	0.0965021	standard
2.96202	0.0967708	standard
2.96849	0.174437	standard
2.97501	0.0965179	standard
3.89633	1.0	standard
6.94069	0.251057	standard
6.94633	0.135246	standard
6.95501	0.12266	standard
7.92449	0.168607	standard
7.93311	0.168607	standard
2.08196	0.031448	standard
2.08688	0.0948462	standard
2.09191	0.135385	standard
2.09695	0.0948475	standard
2.10185	0.0315151	standard
2.64697	0.096576	standard
2.65199	0.174303	standard
2.657	0.096576	standard
2.96348	0.096577	standard
2.96849	0.174304	standard
2.97351	0.096577	standard
3.89633	1.0	standard
6.94063	0.239619	standard
6.94742	0.12595	standard
6.95422	0.124651	standard
7.92548	0.168788	standard
7.93212	0.168787	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

6-Methoxy-1-tetralone

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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