Saligenin

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01850
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2
	Note 1	Qm results can't distinguish
	Note 2	hsqc for connectivities
	Note 3	12?13

Sample description:

Compound	Type	Concentration
saligenin	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	10	11	13	12	14	15
10	6.972	7.311	1.104	7.653	0	0
11	0	7.261	7.968	1.645	0	0
13	0	0	6.932	0	0	0
12	0	0	0	7.321	0	0
14	0	0	0	0	4.655	-12.4
15	0	0	0	0	0	4.655

Spectra

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

PPM	Amplitude	Peak Type
4.6551	1.0	standard
6.92248	0.134526	standard
6.92463	0.144391	standard
6.9384	0.147229	standard
6.9405	0.16176	standard
6.95519	0.0710709	standard
6.95735	0.0659624	standard
6.97021	0.142453	standard
6.97226	0.131511	standard
6.98514	0.0845374	standard
6.9873	0.0778461	standard
7.24469	0.072403	standard
7.24791	0.0797544	standard
7.26036	0.101777	standard
7.26277	0.107485	standard
7.27524	0.0602632	standard
7.27846	0.0656161	standard
7.31183	0.149695	standard
7.31506	0.135508	standard
7.32711	0.136655	standard
7.33033	0.124957	standard
-0.752286	1.125e-06	standard
4.6551	1.0	standard
6.72699	0.03508	standard
6.77928	0.037229	standard
6.83364	0.0812	standard
6.86562	0.0611193	standard
6.91881	0.107863	standard
6.9593	0.098446	standard
7.00891	0.279992	standard
7.0779	0.271312	standard
7.13261	0.129628	standard
7.15897	0.253292	standard
7.23387	0.264754	standard
7.30194	0.0885031	standard
7.34425	0.075283	standard
7.3728	0.070266	standard
7.40954	0.0772724	standard
7.46327	0.050456	standard
7.49863	0.0293571	standard
7.51484	0.029905	standard
-0.986664	1.125e-06	standard
4.6551	1.0	standard
6.81652	0.0505061	standard
6.84109	0.0676873	standard
6.86843	0.111181	standard
6.94134	0.141292	standard
6.9705	0.139783	standard
6.99182	0.259679	standard
7.05735	0.188858	standard
7.08469	0.0908963	standard
7.14249	0.0899131	standard
7.17779	0.18187	standard
7.20728	0.036847	standard
7.25894	0.228992	standard
7.29336	0.178451	standard
7.37712	0.0977694	standard
7.41129	0.070314	standard
7.42268	0.056411	standard
4.6551	1.0	standard
6.86024	0.0774393	standard
6.86658	0.0800061	standard
6.88342	0.137698	standard
6.96007	0.21392	standard
6.96989	0.196256	standard
6.98004	0.200164	standard
7.04222	0.154005	standard
7.05968	0.090076	standard
7.16837	0.0858334	standard
7.19246	0.150128	standard
7.25077	0.0673587	standard
7.27192	0.274116	standard
7.28572	0.222412	standard
7.36335	0.141586	standard
7.37803	0.101687	standard
4.6551	1.0	standard
6.87467	0.105821	standard
6.88828	0.15611	standard
6.96187	0.28701	standard
7.03617	0.143168	standard
7.05105	0.090185	standard
7.17758	0.0847738	standard
7.19822	0.140234	standard
7.24925	0.0568836	standard
7.27531	0.281794	standard
7.35875	0.156238	standard
4.6551	1.0	standard
6.88556	0.130524	standard
6.89404	0.163133	standard
6.96392	0.345378	standard
7.03102	0.135013	standard
7.04382	0.0882131	standard
7.18501	0.0836926	standard
7.20318	0.132451	standard
7.24968	0.0502561	standard
7.27784	0.259907	standard
7.29694	0.09544	standard
7.33657	0.042459	standard
7.35397	0.183762	standard
4.6551	1.0	standard
6.90811	0.119385	standard
6.9134	0.140706	standard
6.92946	0.0718065	standard
6.93508	0.062806	standard
6.94718	0.138126	standard
6.95254	0.194571	standard
6.96686	0.170551	standard
6.97246	0.123543	standard
7.00404	0.102009	standard
7.00959	0.0832441	standard
7.22113	0.0773297	standard
7.22945	0.0972884	standard
7.25901	0.105696	standard
7.26766	0.129377	standard
7.29904	0.204414	standard
7.30716	0.161049	standard
7.3369	0.134213	standard
7.34504	0.107066	standard
4.6551	1.0	standard
6.91614	0.127895	standard
6.91969	0.142707	standard
6.94304	0.185993	standard
6.94604	0.21886	standard
6.9689	0.151373	standard
6.97242	0.129104	standard
6.9938	0.0923615	standard
6.99736	0.0807833	standard
7.234	0.0745738	standard
7.23947	0.0871631	standard
7.25965	0.101758	standard
7.26462	0.114146	standard
7.28488	0.0557612	standard
7.29036	0.0656007	standard
7.30604	0.15999	standard
7.31156	0.132176	standard
7.33143	0.135671	standard
7.33686	0.117278	standard
4.6551	1.0	standard
6.92012	0.132216	standard
6.92278	0.143799	standard
6.93996	0.147115	standard
6.94262	0.166737	standard
6.95103	0.0741686	standard
6.95364	0.0664027	standard
6.96977	0.146159	standard
6.97228	0.131739	standard
6.98843	0.087838	standard
6.99104	0.079463	standard
7.24063	0.07309	standard
7.24474	0.0823649	standard
7.2602	0.0997836	standard
7.26341	0.110845	standard
7.27881	0.0581719	standard
7.28292	0.0649638	standard
7.30965	0.15332	standard
7.31371	0.134435	standard
7.3287	0.136315	standard
7.33275	0.121966	standard
4.6551	1.0	standard
6.92248	0.134517	standard
6.92463	0.144381	standard
6.9384	0.147215	standard
6.9405	0.161743	standard
6.95519	0.0710663	standard
6.95735	0.0659586	standard
6.97021	0.142435	standard
6.97226	0.131497	standard
6.98515	0.0853702	standard
6.98719	0.0788135	standard
7.24469	0.0723978	standard
7.24791	0.0797464	standard
7.26036	0.101759	standard
7.26277	0.107465	standard
7.27524	0.0602612	standard
7.27846	0.065613	standard
7.31183	0.149684	standard
7.31506	0.135501	standard
7.32711	0.136649	standard
7.33033	0.124954	standard
4.6551	1.0	standard
6.92405	0.136634	standard
6.92583	0.145123	standard
6.93735	0.149258	standard
6.93901	0.160318	standard
6.95796	0.0711945	standard
6.95974	0.0670544	standard
6.97054	0.138937	standard
6.97212	0.134573	standard
6.98296	0.083877	standard
6.98462	0.0784965	standard
7.24736	0.0715888	standard
7.2501	0.077746	standard
7.26049	0.103368	standard
7.26243	0.107094	standard
7.27285	0.0614796	standard
7.27559	0.0659039	standard
7.31332	0.147327	standard
7.316	0.135464	standard
7.32601	0.136471	standard
7.32875	0.126434	standard
4.6551	1.0	standard
6.92514	0.138579	standard
6.92663	0.146009	standard
6.93654	0.147727	standard
6.93803	0.1571	standard
6.95994	0.0717122	standard
6.96143	0.0682033	standard
6.97068	0.142989	standard
6.9721	0.135491	standard
6.98136	0.0819043	standard
6.98285	0.0771749	standard
7.24934	0.0711629	standard
7.25169	0.0764703	standard
7.26064	0.10308	standard
7.26219	0.10548	standard
7.26287	0.0992619	standard
7.27116	0.0625125	standard
7.27351	0.0662571	standard
7.31436	0.145051	standard
7.31665	0.136224	standard
7.32532	0.137304	standard
7.32756	0.128612	standard
4.6551	1.0	standard
6.92563	0.139025	standard
6.92703	0.145984	standard
6.93624	0.147644	standard
6.93764	0.156212	standard
6.96073	0.0717596	standard
6.96213	0.0685225	standard
6.97079	0.141464	standard
6.9721	0.134627	standard
6.98067	0.0813358	standard
6.98207	0.0769371	standard
7.25013	0.0711927	standard
7.25228	0.0761435	standard
7.26066	0.100034	standard
7.26225	0.109267	standard
7.27046	0.0626924	standard
7.27272	0.0661718	standard
7.3148	0.145021	standard
7.31695	0.136235	standard
7.32502	0.136879	standard
7.32717	0.128646	standard
4.6551	1.0	standard
6.92602	0.140399	standard
6.92732	0.14561	standard
6.93594	0.147877	standard
6.93724	0.155797	standard
6.96143	0.0729507	standard
6.96273	0.0699151	standard
6.9709	0.136007	standard
6.97198	0.136917	standard
6.98017	0.0799168	standard
6.98147	0.075828	standard
7.25083	0.0708642	standard
7.25288	0.0755136	standard
7.26064	0.101976	standard
7.26212	0.106983	standard
7.26997	0.0637153	standard
7.27192	0.0669846	standard
7.3152	0.143204	standard
7.31715	0.135137	standard
7.32472	0.1384	standard
7.32677	0.130594	standard
4.6551	1.0	standard
6.92661	0.141503	standard
6.92783	0.14626	standard
6.93549	0.144782	standard
6.93665	0.152715	standard
6.96262	0.0738756	standard
6.96372	0.0718761	standard
6.97092	0.141471	standard
6.97199	0.131252	standard
6.97917	0.0783829	standard
6.98039	0.0739695	standard
7.25202	0.0692335	standard
7.25377	0.0741199	standard
7.26075	0.103742	standard
7.26201	0.106813	standard
7.26898	0.0659408	standard
7.27073	0.0680699	standard
7.31579	0.14228	standard
7.31755	0.135205	standard
7.32432	0.138192	standard
7.32608	0.132717	standard
4.6551	1.0	standard
6.9269	0.142658	standard
6.92803	0.147132	standard
6.93535	0.148921	standard
6.93635	0.155164	standard
6.96311	0.0754135	standard
6.96412	0.0728823	standard
6.97101	0.136384	standard
6.97197	0.138728	standard
6.97877	0.0777366	standard
6.9799	0.0743095	standard
7.25241	0.0685863	standard
7.25417	0.0725077	standard
7.26076	0.101705	standard
7.26205	0.110356	standard
7.26858	0.0662317	standard
7.27024	0.0689963	standard
7.31609	0.142063	standard
7.31775	0.135436	standard
7.32412	0.138228	standard
7.32578	0.133013	standard
4.6551	1.0	standard
6.9272	0.144923	standard
6.92822	0.147729	standard
6.93514	0.147581	standard
6.93616	0.1522	standard
6.9635	0.0737375	standard
6.96452	0.0727113	standard
6.97102	0.141104	standard
6.97197	0.137127	standard
6.97848	0.0775118	standard
6.9795	0.0757094	standard
7.25291	0.0700635	standard
7.25447	0.072183	standard
7.26074	0.105664	standard
7.26187	0.104088	standard
7.2623	0.0977425	standard
7.26818	0.0667166	standard
7.26984	0.0677157	standard
7.31629	0.140038	standard
7.31795	0.135315	standard
7.32392	0.136464	standard
7.32559	0.132994	standard
4.6551	1.0	standard
6.9276	0.145183	standard
6.92852	0.147776	standard
6.93484	0.147656	standard
6.93576	0.151777	standard
6.96419	0.0728585	standard
6.96523	0.0719408	standard
6.97101	0.135489	standard
6.97199	0.13229	standard
6.97788	0.077267	standard
6.97881	0.0756075	standard
7.2536	0.0690141	standard
7.25517	0.0710483	standard
7.2607	0.108255	standard
7.26189	0.103775	standard
7.26758	0.0671701	standard
7.26905	0.0680636	standard
7.31668	0.138782	standard
7.31815	0.136772	standard
7.32362	0.13835	standard
7.32509	0.135161	standard
4.6551	1.0	standard
6.92818	0.145118	standard
6.92903	0.146482	standard
6.93433	0.144746	standard
6.93518	0.146885	standard
6.96539	0.0763535	standard
6.96611	0.0755874	standard
6.97115	0.141799	standard
6.97186	0.132637	standard
6.97688	0.0744102	standard
6.97773	0.07296	standard
7.25479	0.0679862	standard
7.25606	0.0697122	standard
7.26087	0.103271	standard
7.26178	0.103606	standard
7.26659	0.0693215	standard
7.26776	0.070047	standard
7.31738	0.138935	standard
7.31854	0.136855	standard
7.32323	0.137112	standard
7.3245	0.135423	standard

View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Saligenin

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help