7-Methoxy-3,4-dihydro-1(2H)-naphthalenone

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02524
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H12O2/c1-13-9-6-5-8-3-2-4-11(12)10(8)7-9/h5-7H,2-4H2,1H3
	Note 1	19,20?21,22 (one overlaps with DMSO)

Sample description:

Compound	Type	Concentration
7-Methoxy-3,4-dihydro-1(2H)-naphthalenone	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	3.856	-14.0	-14.0	0	0	0	0	0	0	0	0	0
15	0	3.856	-14.0	0	0	0	0	0	0	0	0	0
16	0	0	3.856	0	0	0	0	0	0	0	0	0
17	0	0	0	2.095	-14.0	6.017	6.017	6.809	6.809	0	0	0
18	0	0	0	0	2.095	6.017	6.017	6.809	6.809	0	0	0
19	0	0	0	0	0	2.685	-14.0	0	0	0	0	0
20	0	0	0	0	0	0	2.685	0	0	0	0	0
21	0	0	0	0	0	0	0	2.93	-14.0	0	0	0
22	0	0	0	0	0	0	0	0	2.93	0	0	0
23	0	0	0	0	0	0	0	0	0	7.349	8.291	0
24	0	0	0	0	0	0	0	0	0	0	7.231	2.39
25	0	0	0	0	0	0	0	0	0	0	0	7.481

Spectra

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

PPM	Amplitude	Peak Type
2.07396	0.0472078	standard
2.08465	0.152065	standard
2.09531	0.225531	standard
2.10598	0.152061	standard
2.11665	0.0475709	standard
2.67546	0.176727	standard
2.68546	0.340676	standard
2.69546	0.175849	standard
2.91871	0.174523	standard
2.93004	0.339045	standard
2.94135	0.174074	standard
3.85616	1.0	standard
7.22175	0.0867734	standard
7.22564	0.0882398	standard
7.23562	0.110208	standard
7.2394	0.109147	standard
7.34276	0.188189	standard
7.35654	0.15006	standard
7.47923	0.19217	standard
7.48301	0.192167	standard
1.72241	0.0144291	standard
1.78302	0.0192601	standard
1.92366	0.0681971	standard
2.05513	0.140865	standard
2.22737	0.15134	standard
2.33608	0.0769481	standard
2.37699	0.086432	standard
2.5607	0.230992	standard
2.69126	0.274942	standard
2.79316	0.250461	standard
2.93514	0.268967	standard
3.09699	0.088716	standard
3.85616	1.0	standard
7.04862	0.0222371	standard
7.11031	0.0214401	standard
7.29894	0.477741	standard
7.46996	0.256041	standard
1.8582	0.0192851	standard
1.88389	0.0223351	standard
1.97792	0.0911903	standard
2.07988	0.174539	standard
2.18122	0.163525	standard
2.27518	0.0589973	standard
2.29743	0.060327	standard
2.41116	0.00837012	standard
2.59537	0.211243	standard
2.69006	0.280443	standard
2.82626	0.227571	standard
2.93492	0.286414	standard
3.04675	0.111822	standard
3.85616	1.0	standard
7.11438	0.0302071	standard
7.14607	0.03257	standard
7.25219	0.17553	standard
7.28726	0.27661	standard
7.31078	0.340513	standard
7.46608	0.230424	standard
7.4975	0.17757	standard
1.93497	0.0253682	standard
2.0078	0.106781	standard
2.08681	0.190993	standard
2.16466	0.168806	standard
2.23868	0.0545283	standard
2.24874	0.054285	standard
2.61586	0.203689	standard
2.68913	0.298816	standard
2.76355	0.12746	standard
2.85061	0.199306	standard
2.93361	0.305335	standard
3.0181	0.128353	standard
3.85616	1.0	standard
7.14711	0.0385683	standard
7.17176	0.041701	standard
7.25045	0.160701	standard
7.27523	0.202665	standard
7.31708	0.292167	standard
7.41999	0.0785292	standard
7.46966	0.213385	standard
7.49393	0.182552	standard
1.95183	0.0269421	standard
2.01797	0.112458	standard
2.08861	0.196348	standard
2.15828	0.168743	standard
2.22578	0.0538511	standard
2.62297	0.201545	standard
2.6886	0.306258	standard
2.75474	0.131335	standard
2.85875	0.195799	standard
2.93301	0.312318	standard
3.00817	0.133905	standard
3.85616	1.0	standard
7.15763	0.0422065	standard
7.18002	0.0456832	standard
7.24962	0.155003	standard
7.27195	0.187741	standard
7.31914	0.279148	standard
7.41063	0.0786173	standard
7.47069	0.211056	standard
7.49268	0.183633	standard
1.96557	0.028348	standard
2.02618	0.117139	standard
2.08984	0.200772	standard
2.15293	0.16867	standard
2.21507	0.0534381	standard
2.62879	0.199544	standard
2.68813	0.312201	standard
2.74768	0.135544	standard
2.86541	0.193983	standard
2.93253	0.317019	standard
3.00018	0.138678	standard
3.85616	1.0	standard
7.16601	0.045602	standard
7.18652	0.0493922	standard
7.2487	0.150352	standard
7.26912	0.177328	standard
7.32101	0.269948	standard
7.40339	0.0818275	standard
7.47146	0.209286	standard
7.49172	0.184566	standard
2.03019	0.0382945	standard
2.06208	0.139755	standard
2.09403	0.218759	standard
2.1259	0.161507	standard
2.15791	0.0526484	standard
2.65617	0.190733	standard
2.68613	0.334064	standard
2.7161	0.158857	standard
2.89672	0.184422	standard
2.93065	0.334111	standard
2.96458	0.161281	standard
3.85616	1.0	standard
7.20118	0.0663012	standard
7.2122	0.0711732	standard
7.24261	0.126665	standard
7.25361	0.136226	standard
7.33205	0.225061	standard
7.37348	0.116243	standard
7.47575	0.200961	standard
7.48673	0.187693	standard
2.05221	0.042798	standard
2.0735	0.147979	standard
2.09483	0.222644	standard
2.11611	0.154395	standard
2.13743	0.0509295	standard
2.6657	0.183378	standard
2.6857	0.33852	standard
2.70571	0.16823	standard
2.90762	0.177679	standard
2.93026	0.337391	standard
2.95292	0.169335	standard
3.85616	1.0	standard
7.21186	0.0756773	standard
7.21931	0.0801741	standard
7.2394	0.117809	standard
7.24696	0.122905	standard
7.33706	0.207104	standard
7.36462	0.132305	standard
7.47749	0.197596	standard
7.48493	0.188716	standard
2.06314	0.0449928	standard
2.07913	0.150767	standard
2.09512	0.223014	standard
2.11109	0.153139	standard
2.12714	0.0492093	standard
2.67056	0.180015	standard
2.68556	0.339986	standard
2.7006	0.172429	standard
2.91314	0.175867	standard
2.93012	0.338481	standard
2.94712	0.172114	standard
3.85616	1.0	standard
7.21696	0.0810056	standard
7.22252	0.0850338	standard
7.23767	0.1139	standard
7.24323	0.117023	standard
7.33978	0.197698	standard
7.3605	0.140979	standard
7.47833	0.19561	standard
7.484	0.188925	standard
2.06966	0.0468118	standard
2.08246	0.151304	standard
2.09525	0.224886	standard
2.10805	0.152799	standard
2.12085	0.0482977	standard
2.67348	0.178219	standard
2.68549	0.340479	standard
2.69749	0.174437	standard
2.91648	0.174648	standard
2.93006	0.339533	standard
2.94364	0.173823	standard
3.85616	1.0	standard
7.21989	0.0852353	standard
7.22443	0.086586	standard
7.23644	0.112329	standard
7.24097	0.111422	standard
7.34157	0.192021	standard
7.35813	0.146388	standard
7.47891	0.19214	standard
7.48344	0.192134	standard
2.07396	0.0472028	standard
2.08465	0.152031	standard
2.09531	0.225327	standard
2.10598	0.152065	standard
2.11665	0.0475718	standard
2.67546	0.176711	standard
2.68546	0.34066	standard
2.69546	0.175828	standard
2.91871	0.174517	standard
2.93004	0.339502	standard
2.94135	0.174092	standard
3.85616	1.0	standard
7.22175	0.0867784	standard
7.22564	0.0882448	standard
7.23562	0.110214	standard
7.2394	0.109154	standard
7.34276	0.188199	standard
7.35654	0.150068	standard
7.47923	0.192181	standard
7.48301	0.192178	standard
2.07708	0.0473689	standard
2.08624	0.152476	standard
2.09539	0.225254	standard
2.10453	0.150815	standard
2.11367	0.0474271	standard
2.67685	0.176362	standard
2.68541	0.34159	standard
2.69403	0.176263	standard
2.9203	0.174469	standard
2.93001	0.339726	standard
2.93972	0.174468	standard
3.85616	1.0	standard
7.22312	0.0883501	standard
7.22644	0.0898526	standard
7.23502	0.108916	standard
7.23823	0.107771	standard
7.34365	0.185493	standard
7.35545	0.152751	standard
7.47952	0.19191	standard
7.48278	0.191705	standard
2.07827	0.0474533	standard
2.08684	0.150678	standard
2.09541	0.225204	standard
2.10392	0.154407	standard
2.11244	0.0475076	standard
2.67739	0.176526	standard
2.68541	0.341463	standard
2.69343	0.176559	standard
2.92089	0.174313	standard
2.93001	0.339528	standard
2.93902	0.174493	standard
3.85616	1.0	standard
7.22372	0.08938	standard
7.22674	0.0908834	standard
7.23471	0.108121	standard
7.23774	0.10691	standard
7.34395	0.184334	standard
7.35505	0.153754	standard
7.47961	0.192138	standard
7.48263	0.192136	standard
2.07936	0.0474405	standard
2.08739	0.151979	standard
2.0954	0.22542	standard
2.10342	0.151987	standard
2.1114	0.0476932	standard
2.67789	0.176542	standard
2.68541	0.341285	standard
2.69294	0.176517	standard
2.92148	0.174389	standard
2.93001	0.339707	standard
2.93853	0.174389	standard
3.85616	1.0	standard
7.22421	0.0899265	standard
7.22704	0.0914446	standard
7.23451	0.107615	standard
7.23735	0.106371	standard
7.3443	0.183144	standard
7.35466	0.154747	standard
7.47971	0.192168	standard
7.48254	0.192167	standard
2.08119	0.0476325	standard
2.08832	0.152588	standard
2.0954	0.224983	standard
2.10253	0.15375	standard
2.10966	0.0473555	standard
2.67873	0.176808	standard
2.68541	0.341502	standard
2.69205	0.176476	standard
2.92243	0.174616	standard
2.93001	0.339553	standard
2.93754	0.174246	standard
3.85616	1.0	standard
7.225	0.0913288	standard
7.22744	0.0927706	standard
7.23421	0.107259	standard
7.23665	0.106047	standard
7.34484	0.181825	standard
7.35406	0.156306	standard
7.47989	0.191595	standard
7.48245	0.191594	standard
2.08193	0.0473377	standard
2.08869	0.152727	standard
2.09542	0.225448	standard
2.10216	0.151626	standard
2.10892	0.0475635	standard
2.67907	0.17637	standard
2.68541	0.341101	standard
2.69175	0.176401	standard
2.92282	0.17457	standard
2.93001	0.339105	standard
2.93714	0.174319	standard
3.85616	1.0	standard
7.22529	0.0913663	standard
7.22765	0.092855	standard
7.23401	0.106526	standard
7.23636	0.10526	standard
7.34504	0.181124	standard
7.35376	0.156947	standard
7.47999	0.192583	standard
7.48235	0.192583	standard
2.08263	0.0473029	standard
2.08905	0.152025	standard
2.09543	0.225853	standard
2.10184	0.151864	standard
2.10823	0.0476356	standard
2.67937	0.176309	standard
2.68541	0.341284	standard
2.6914	0.176871	standard
2.92317	0.174169	standard
2.93	0.339177	standard
2.93679	0.17466	standard
3.85616	1.0	standard
7.22558	0.0914758	standard
7.22785	0.0929706	standard
7.2339	0.105934	standard
7.23617	0.10465	standard
7.34524	0.180532	standard
7.35357	0.157551	standard
7.47999	0.192139	standard
7.48225	0.192138	standard
2.0856	0.047696	standard
2.09055	0.151505	standard
2.09547	0.22338	standard
2.10038	0.152985	standard
2.10531	0.0477132	standard
2.68076	0.176158	standard
2.68536	0.342001	standard
2.69002	0.176689	standard
2.9247	0.174586	standard
2.92996	0.340243	standard
2.93521	0.17459	standard
3.85616	1.0	standard
7.22685	0.0924097	standard
7.22866	0.0940426	standard
7.23319	0.103943	standard
7.235	0.102484	standard
7.34613	0.177901	standard
7.35252	0.159529	standard
7.48027	0.192128	standard
7.48202	0.191398	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

7-Methoxy-3,4-dihydro-1(2H)-naphthalenone

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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