Butanol

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01737
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
	Note 1	None

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	6	7	8	9	10	11	12	13	14
6	0.89	-12.5	-12.5	7.382	7.382	0	0	0	0
7	0	0.89	-12.5	7.382	7.382	0	0	0	0
8	0	0	0.89	7.382	7.382	0	0	0	0
9	0	0	0	1.335	-12.4	10.717	9.143	0	0
10	0	0	0	0	1.335	2.645	7.673	0	0
11	0	0	0	0	0	1.513	-12.4	5.257	8.193
12	0	0	0	0	0	0	1.513	4.357	8.739
13	0	0	0	0	0	0	0	3.594	-12.4
14	0	0	0	0	0	0	0	0	3.594

Spectra

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

PPM	Amplitude	Peak Type
0.890388	1.0	standard
1.27082	0.00114913	standard
1.28584	0.002825	standard
1.29561	0.0141271	standard
1.2983	0.0154823	standard
1.3105	0.062216	standard
1.32582	0.128318	standard
1.34106	0.145848	standard
1.35612	0.0884506	standard
1.37108	0.0241765	standard
1.38075	0.00386204	standard
1.39584	0.00156	standard
1.45089	0.001413	standard
1.46423	0.00291525	standard
1.48569	0.0521986	standard
1.49929	0.117165	standard
1.51464	0.153901	standard
1.52835	0.118569	standard
1.54194	0.0404741	standard
1.55258	0.00426513	standard
1.5652	0.00147013	standard
1.578	0.00097525	standard
3.55604	0.00403113	standard
3.5812	0.170716	standard
3.59442	0.344649	standard
3.6076	0.167152	standard
3.63285	0.00403668	standard
0.890428	1.0	standard
1.06873	0.064045	standard
1.25083	0.127211	standard
1.3389	0.252016	standard
1.43294	0.297643	standard
1.61579	0.117733	standard
1.67758	0.0758361	standard
1.83831	0.039884	standard
1.94945	0.0128151	standard
2.07353	0.00248313	standard
2.15586	0.00199913	standard
2.28401	0.00157713	standard
2.79482	0.00148513	standard
3.13096	0.00586412	standard
3.47008	0.129136	standard
3.59922	0.231581	standard
4.01084	0.00580212	standard
0.890392	1.0	standard
1.04437	0.0252211	standard
1.11822	0.018268	standard
1.17391	0.0535231	standard
1.30305	0.113723	standard
1.36804	0.218289	standard
1.4186	0.220716	standard
1.45709	0.196201	standard
1.54758	0.122493	standard
1.61648	0.0717411	standard
1.70843	0.0339082	standard
1.79502	0.0135431	standard
1.87704	0.00195713	standard
1.91136	0.00128112	standard
1.94638	0.00172612	standard
2.03158	0.00123312	standard
3.49621	0.152256	standard
3.59624	0.25838	standard
3.69579	0.110794	standard
3.8818	0.00540712	standard
0.890389	1.0	standard
1.0536	0.0118001	standard
1.11896	0.0175981	standard
1.14753	0.0201311	standard
1.21136	0.042872	standard
1.23491	0.0417701	standard
1.29958	0.0849321	standard
1.39089	0.208697	standard
1.43591	0.170587	standard
1.45768	0.155764	standard
1.48204	0.146543	standard
1.52558	0.123338	standard
1.59461	0.080059	standard
1.64857	0.03719	standard
1.68026	0.0250313	standard
1.71964	0.0167183	standard
1.77845	0.00200013	standard
1.80652	0.00141612	standard
1.84491	0.00147513	standard
1.87387	0.00126312	standard
3.25821	0.00161712	standard
3.36226	0.00481412	standard
3.5216	0.166256	standard
3.59572	0.25581	standard
3.67385	0.117874	standard
0.890388	1.0	standard
1.0898	0.00939112	standard
1.14197	0.0164372	standard
1.17183	0.0207371	standard
1.22463	0.039729	standard
1.25083	0.039554	standard
1.30471	0.077795	standard
1.38649	0.174708	standard
1.40426	0.167649	standard
1.43214	0.164979	standard
1.46557	0.143011	standard
1.51843	0.129593	standard
1.58428	0.076893	standard
1.62832	0.039761	standard
1.66307	0.024197	standard
1.69504	0.0180051	standard
1.74642	0.00218013	standard
1.80256	0.00131613	standard
1.83201	0.00144912	standard
3.28083	0.00127513	standard
3.38924	0.00443112	standard
3.52784	0.178418	standard
3.59573	0.264358	standard
3.66568	0.123824	standard
3.78747	0.00458612	standard
0.890388	1.0	standard
1.07244	0.00536412	standard
1.11688	0.00875113	standard
1.16241	0.0155891	standard
1.18998	0.0226181	standard
1.23709	0.0387333	standard
1.26214	0.040701	standard
1.30633	0.0762942	standard
1.35437	0.120746	standard
1.38516	0.156249	standard
1.42674	0.15463	standard
1.46711	0.147133	standard
1.49309	0.0997221	standard
1.51721	0.125211	standard
1.56436	0.069034	standard
1.57929	0.0703444	standard
1.61182	0.0438183	standard
1.64935	0.023635	standard
1.6757	0.0185691	standard
1.72003	0.00226313	standard
1.77151	0.00123112	standard
1.8091	0.00139012	standard
3.29848	0.00110413	standard
3.41066	0.00455712	standard
3.53351	0.18137	standard
3.59561	0.267998	standard
3.65858	0.125709	standard
3.78569	0.00392112	standard
0.890388	1.0	standard
1.17153	0.00139112	standard
1.20962	0.00274012	standard
1.23164	0.0103815	standard
1.24496	0.0136011	standard
1.26932	0.0446662	standard
1.28076	0.0371784	standard
1.3092	0.100044	standard
1.34716	0.136524	standard
1.36147	0.0775675	standard
1.38445	0.0923295	standard
1.42235	0.0390684	standard
1.45174	0.0542118	standard
1.48297	0.120761	standard
1.51872	0.13242	standard
1.55241	0.093314	standard
1.58345	0.0292004	standard
1.58967	0.0266492	standard
1.61281	0.00322413	standard
1.64356	0.00125413	standard
1.65006	0.001288	standard
1.67837	0.000983125	standard
3.49953	0.00411525	standard
3.56224	0.182682	standard
3.59498	0.339162	standard
3.62706	0.161731	standard
3.69047	0.00380925	standard
0.890388	1.0	standard
1.22708	0.00119713	standard
1.25217	0.00272713	standard
1.26782	0.0120576	standard
1.27446	0.0142395	standard
1.29266	0.0555424	standard
1.29822	0.0455264	standard
1.31805	0.117841	standard
1.34417	0.142276	standard
1.36928	0.0913511	standard
1.39422	0.0265672	standard
1.40988	0.00568012	standard
1.43309	0.00503725	standard
1.46876	0.0537327	standard
1.49131	0.112939	standard
1.5164	0.149501	standard
1.53869	0.108965	standard
1.56075	0.0338204	standard
1.57942	0.00353704	standard
1.60235	0.001342	standard
1.62209	0.00095	standard
3.53075	0.00414012	standard
3.57267	0.178618	standard
3.59456	0.356033	standard
3.61624	0.1711	standard
3.65827	0.00413804	standard
0.890388	1.0	standard
1.25455	0.00115725	standard
1.27325	0.00277	standard
1.28534	0.0133071	standard
1.28928	0.0149065	standard
1.30392	0.0599162	standard
1.32304	0.124741	standard
1.34231	0.14477	standard
1.36115	0.0898408	standard
1.37985	0.0250613	standard
1.39163	0.00419725	standard
1.41057	0.00187013	standard
1.42237	0.00136213	standard
1.43566	0.00174625	standard
1.45233	0.00336725	standard
1.47916	0.0528811	standard
1.4963	0.114693	standard
1.51517	0.153776	standard
1.5322	0.115559	standard
1.54907	0.0375973	standard
1.56259	0.00400104	standard
1.57899	0.00142413	standard
1.59446	0.000946125	standard
3.54657	0.00408133	standard
3.57797	0.174064	standard
3.59445	0.349441	standard
3.61085	0.168783	standard
3.64238	0.00408833	standard
0.890388	1.0	standard
1.27082	0.00114813	standard
1.28579	0.00281613	standard
1.29572	0.0142538	standard
1.29829	0.0155586	standard
1.31057	0.062677	standard
1.32583	0.128877	standard
1.34106	0.145965	standard
1.35612	0.0884164	standard
1.37108	0.0241756	standard
1.38072	0.00386438	standard
1.39579	0.00155912	standard
1.45094	0.00141113	standard
1.46426	0.00291504	standard
1.48569	0.0521917	standard
1.49929	0.117141	standard
1.51464	0.153878	standard
1.52835	0.118556	standard
1.54194	0.040462	standard
1.55247	0.00426204	standard
1.56515	0.001471	standard
1.5779	0.000975125	standard
3.55605	0.00402825	standard
3.58121	0.17112	standard
3.59442	0.344639	standard
3.6076	0.167137	standard
3.63283	0.00403745	standard
0.890388	1.0	standard
1.28163	0.00114725	standard
1.29415	0.00285613	standard
1.30253	0.0150393	standard
1.30421	0.0160559	standard
1.31486	0.0650757	standard
1.32752	0.132338	standard
1.34011	0.146932	standard
1.35264	0.0875718	standard
1.36511	0.0236167	standard
1.37328	0.00370038	standard
1.38587	0.00143738	standard
1.46111	0.001279	standard
1.47213	0.00273104	standard
1.49012	0.0525721	standard
1.50147	0.118499	standard
1.51424	0.153352	standard
1.52575	0.120129	standard
1.5371	0.0427426	standard
1.54584	0.00442923	standard
1.55628	0.00151913	standard
1.56694	0.000976	standard
3.56244	0.00400356	standard
3.5834	0.16899	standard
3.59439	0.341472	standard
3.6054	0.167079	standard
3.62643	0.0040071	standard
0.890388	1.0	standard
1.2893	0.00114904	standard
1.30003	0.00289	standard
1.30852	0.0165019	standard
1.31791	0.0666875	standard
1.3287	0.134642	standard
1.33945	0.147757	standard
1.35017	0.0872218	standard
1.36085	0.0233079	standard
1.36793	0.00359656	standard
1.37868	0.001378	standard
1.46845	0.001195	standard
1.47787	0.002512	standard
1.49334	0.0520201	standard
1.50299	0.118302	standard
1.51406	0.151807	standard
1.52393	0.121855	standard
1.53364	0.0436574	standard
1.54102	0.00455723	standard
1.55915	0.00097825	standard
3.56695	0.00397541	standard
3.58496	0.168691	standard
3.5944	0.338951	standard
3.6038	0.165997	standard
3.62186	0.00398128	standard
0.890388	1.0	standard
1.29237	0.00115004	standard
1.30238	0.00289912	standard
1.31027	0.0166388	standard
1.31911	0.0673342	standard
1.32915	0.135311	standard
1.33916	0.147529	standard
1.34915	0.086426	standard
1.35912	0.0228799	standard
1.36578	0.00352802	standard
1.37581	0.001356	standard
1.47142	0.001174	standard
1.48017	0.00243704	standard
1.49457	0.0520439	standard
1.50366	0.119732	standard
1.51393	0.152799	standard
1.52319	0.121186	standard
1.53221	0.0442782	standard
1.53912	0.00460488	standard
1.55611	0.000977042	standard
3.56883	0.00398016	standard
3.58558	0.16831	standard
3.59439	0.337902	standard
3.60318	0.165463	standard
3.61998	0.00398416	standard
0.890388	1.0	standard
1.29499	0.00114913	standard
1.30441	0.00290208	standard
1.31179	0.0167595	standard
1.32016	0.0677071	standard
1.32954	0.135885	standard
1.33891	0.147705	standard
1.34826	0.0861131	standard
1.3576	0.0226474	standard
1.36392	0.00347706	standard
1.37332	0.00133802	standard
1.47395	0.00115512	standard
1.48224	0.00240102	standard
1.49571	0.052191	standard
1.50426	0.119834	standard
1.51381	0.151897	standard
1.52256	0.122022	standard
1.53102	0.0442503	standard
1.53756	0.00465816	standard
1.55335	0.000982	standard
3.57041	0.00397105	standard
3.58612	0.166776	standard
3.59437	0.33725	standard
3.60267	0.165193	standard
3.6184	0.00397402	standard
0.890388	1.0	standard
1.29948	0.0011515	standard
1.30781	0.00292063	standard
1.3143	0.0171663	standard
1.32189	0.0694584	standard
1.33019	0.137601	standard
1.3385	0.147923	standard
1.34682	0.0857988	standard
1.35511	0.0225345	standard
1.3607	0.00345045	standard
1.36905	0.00131703	standard
1.47822	0.00109125	standard
1.48563	0.00231812	standard
1.49764	0.0522338	standard
1.50517	0.121518	standard
1.51374	0.151462	standard
1.52149	0.122101	standard
1.52906	0.0455514	standard
1.53469	0.00476103	standard
1.54884	0.000986125	standard
3.57307	0.00396004	standard
3.58703	0.168798	standard
3.59437	0.335483	standard
3.60173	0.165444	standard
3.61574	0.00395705	standard
0.890388	1.0	standard
1.30137	0.00115463	standard
1.30928	0.00293925	standard
1.31534	0.0172981	standard
1.32258	0.0700352	standard
1.33042	0.138229	standard
1.33828	0.147923	standard
1.34615	0.0852404	standard
1.354	0.0222625	standard
1.3594	0.00340504	standard
1.36731	0.00130423	standard
1.48008	0.00108813	standard
1.48703	0.00228945	standard
1.49843	0.0520577	standard
1.5056	0.120224	standard
1.51374	0.152127	standard
1.52104	0.123072	standard
1.52816	0.0455724	standard
1.53366	0.004782	standard
1.5469	0.000991	standard
3.57416	0.00394316	standard
3.58743	0.167697	standard
3.59438	0.335032	standard
3.60133	0.164038	standard
3.61463	0.00394329	standard
0.890388	1.0	standard
1.30307	0.00115822	standard
1.31059	0.00296087	standard
1.31634	0.0172751	standard
1.32323	0.0699281	standard
1.33068	0.138055	standard
1.33815	0.147745	standard
1.34564	0.0852083	standard
1.3531	0.0222883	standard
1.35813	0.00342417	standard
1.36565	0.00130145	standard
1.48165	0.00107804	standard
1.48833	0.00227363	standard
1.49912	0.0517914	standard
1.50597	0.119557	standard
1.51365	0.150634	standard
1.52065	0.123337	standard
1.52743	0.0462749	standard
1.53249	0.00484333	standard
1.54522	0.00099	standard
3.57515	0.00393933	standard
3.58773	0.166333	standard
3.59437	0.334583	standard
3.60099	0.166374	standard
3.61356	0.00395233	standard
0.890388	1.0	standard
1.30595	0.00116122	standard
1.31279	0.00298056	standard
1.31792	0.0176032	standard
1.32431	0.0714946	standard
1.33105	0.139703	standard
1.33783	0.147762	standard
1.34462	0.0841625	standard
1.35141	0.0218235	standard
1.35602	0.00340125	standard
1.36285	0.00129045	standard
1.48453	0.00106904	standard
1.49056	0.002228	standard
1.50041	0.0515594	standard
1.50663	0.122077	standard
1.51364	0.151883	standard
1.51993	0.125148	standard
1.52609	0.0470177	standard
1.5307	0.00490845	standard
1.54226	0.000993042	standard
3.57693	0.00393298	standard
3.58837	0.168206	standard
3.59438	0.334003	standard
3.60039	0.164148	standard
3.61189	0.00392607	standard
0.890388	1.0	standard
1.31036	0.00116012	standard
1.31613	0.00297123	standard
1.32044	0.0182946	standard
1.32596	0.0739061	standard
1.33166	0.142362	standard
1.33738	0.149226	standard
1.3431	0.0845227	standard
1.34883	0.0218141	standard
1.35278	0.0033412	standard
1.35856	0.0012711	standard
1.48885	0.00105412	standard
1.49406	0.00219016	standard
1.50234	0.0515894	standard
1.50756	0.12168	standard
1.51353	0.150956	standard
1.51886	0.124728	standard
1.52411	0.0468501	standard
1.53771	0.000998225	standard
3.57959	0.00392089	standard
3.58926	0.16455	standard
3.59438	0.331744	standard
3.59945	0.164649	standard
3.60912	0.00393189	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Butanol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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