3-Methylbutanal

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01562
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
	Note 1	None

Sample description:

Compound	Type	Concentration
3-Methylbutanal	solute	100mM
Chloroform-d	solvent	100.0%
TMS	reference	0.05%

Show/Hide Spin System Matrix

Spin System Matrix

	7	8	9	10	11	12	13	14	15	16
7	0.987	-12.4	-12.4	0	0	0	0	0	0	6.693
8	0	0.987	-12.4	0	0	0	0	0	0	6.693
9	0	0	0.987	0	0	0	0	0	0	6.693
10	0	0	0	0.987	-12.4	-12.4	0	0	0	6.693
11	0	0	0	0	0.987	-12.4	0	0	0	6.693
12	0	0	0	0	0	0.987	0	0	0	6.693
13	0	0	0	0	0	0	2.304	-14.0	2.331	6.748
14	0	0	0	0	0	0	0	2.304	2.331	6.748
15	0	0	0	0	0	0	0	0	9.759	0
16	0	0	0	0	0	0	0	0	0	2.208

Spectra

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

PPM	Amplitude	Peak Type
0.980697	1.00259	standard
0.994087	1.00259	standard
2.15309	0.00103765	standard
2.1668	0.00630317	standard
2.18049	0.0197991	standard
2.1941	0.0300704	standard
2.20747	0.0469346	standard
2.22097	0.052492	standard
2.23463	0.0236985	standard
2.24833	0.00807183	standard
2.26204	0.00164001	standard
2.26806	0.00130423	standard
2.27269	0.00141956	standard
2.28182	0.002824	standard
2.28665	0.00410117	standard
2.29548	0.126333	standard
2.30005	0.131314	standard
2.30867	0.0938622	standard
2.30914	0.0944034	standard
2.31336	0.0974059	standard
2.32398	0.0015175	standard
2.32715	0.000605	standard
2.32993	0.00083625	standard
2.33846	0.00033325	standard
2.3451	0.000340125	standard
2.3521	0.000249	standard
2.3584	0.000233125	standard
9.75409	0.0764772	standard
9.75871	0.145381	standard
9.76333	0.0762854	standard
0.903733	0.999997	standard
1.07105	1.00001	standard
1.46274	0.00270113	standard
1.53852	0.00233013	standard
1.64217	0.00317512	standard
1.69722	0.00334513	standard
1.73997	0.00380113	standard
1.76357	0.00334413	standard
1.81297	0.00531412	standard
1.86742	0.00898112	standard
1.91077	0.0121061	standard
1.9315	0.00868612	standard
1.95014	0.00715612	standard
2.03802	0.0170923	standard
2.08211	0.027603	standard
2.10378	0.0202701	standard
2.12551	0.0185381	standard
2.25366	0.229779	standard
2.2768	0.147106	standard
2.2969	0.204058	standard
2.37192	0.056643	standard
2.42346	0.0309361	standard
2.44459	0.0213401	standard
2.4677	0.0187901	standard
2.51784	0.015854	standard
2.55102	0.00941812	standard
2.5952	0.012457	standard
2.72687	0.00209712	standard
2.76575	0.00305112	standard
2.78946	0.00233113	standard
2.80642	0.00216912	standard
2.83866	0.00111112	standard
2.92534	0.00127213	standard
2.97672	0.00122813	standard
3.01402	0.00116513	standard
3.08008	0.00119813	standard
3.15189	0.00117512	standard
9.54931	0.00259612	standard
9.7084	0.0698391	standard
9.75741	0.111611	standard
9.7876	0.094183	standard
9.81536	0.054574	standard
10.0285	0.00216312	standard
0.931619	1.00001	standard
1.04317	1.00001	standard
1.72122	0.00129812	standard
1.7602	0.00117312	standard
1.78034	0.00125413	standard
1.83499	0.00276313	standard
1.86832	0.00262712	standard
1.8944	0.00258912	standard
1.92287	0.00338412	standard
1.94935	0.00637813	standard
1.98109	0.00828825	standard
2.00956	0.00572412	standard
2.0354	0.010992	standard
2.0943	0.015058	standard
2.14985	0.02703	standard
2.17798	0.0196824	standard
2.20924	0.0279872	standard
2.2636	0.222793	standard
2.29382	0.157402	standard
2.35582	0.0542574	standard
2.37648	0.033461	standard
2.40972	0.025056	standard
2.43523	0.0265141	standard
2.4916	0.0114391	standard
2.51878	0.00534512	standard
2.56589	0.00115612	standard
2.60596	0.00254713	standard
2.64455	0.000632125	standard
2.68472	0.000780125	standard
2.72281	0.000855125	standard
2.76625	0.000746125	standard
2.80156	0.000797125	standard
2.82973	0.000797125	standard
2.88002	0.000773125	standard
9.61467	0.00214313	standard
9.72344	0.0760741	standard
9.75779	0.120841	standard
9.77386	0.0826607	standard
9.79611	0.0576432	standard
9.94278	0.00173213	standard
0.945563	1.00002	standard
1.02922	1.00002	standard
1.8459	0.00133113	standard
1.88587	0.00126712	standard
1.89718	0.00133213	standard
1.9312	0.00268212	standard
1.95203	0.00205913	standard
1.97107	0.00217513	standard
1.98248	0.00252612	standard
2.01635	0.005742	standard
2.03736	0.00613604	standard
2.05608	0.00395612	standard
2.06847	0.00495113	standard
2.07929	0.00577912	standard
2.08633	0.00579113	standard
2.12285	0.0133912	standard
2.17302	0.0137274	standard
2.18373	0.0150641	standard
2.20835	0.0227152	standard
2.26788	0.117673	standard
2.29266	0.107132	standard
2.31169	0.045866	standard
2.34641	0.0459828	standard
2.37587	0.0251412	standard
2.39495	0.020159	standard
2.42083	0.00656	standard
2.43804	0.00595025	standard
2.46557	0.003424	standard
2.50648	0.00176712	standard
2.52681	0.00147812	standard
2.5534	0.00110613	standard
2.59109	0.00102312	standard
2.61955	0.00100312	standard
2.64137	0.000970125	standard
2.67986	0.000997125	standard
2.70356	0.000988125	standard
9.64294	0.00178913	standard
9.73163	0.0572287	standard
9.75819	0.0921395	standard
9.77937	0.049775	standard
9.78567	0.0450244	standard
9.90459	0.00154613	standard
0.95021	1.0	standard
1.02457	1.00001	standard
1.88736	0.00129712	standard
1.93537	0.00131412	standard
1.96314	0.00259012	standard
1.9803	0.00191613	standard
2.00261	0.00217813	standard
2.01114	0.00247713	standard
2.03941	0.00551025	standard
2.05637	0.00532112	standard
2.07819	0.00393712	standard
2.08752	0.00466312	standard
2.09714	0.00525812	standard
2.13265	0.0109098	standard
2.17852	0.011683	standard
2.19285	0.0130694	standard
2.20872	0.0172497	standard
2.2545	0.053594	standard
2.27036	0.093415	standard
2.29144	0.085406	standard
2.31333	0.0390881	standard
2.33107	0.019869	standard
2.34354	0.0389496	standard
2.36351	0.023581	standard
2.38245	0.020273	standard
2.40065	0.00660712	standard
2.42505	0.00393613	standard
2.44479	0.00269012	standard
2.48188	0.00169913	standard
2.50103	0.00121113	standard
2.52384	0.00110713	standard
2.56044	0.00102212	standard
2.57809	0.000970125	standard
2.58484	0.000968125	standard
2.6017	0.000979125	standard
2.64187	0.000998125	standard
2.66855	0.000988125	standard
2.70803	0.000973125	standard
9.73445	0.0509333	standard
9.75836	0.0826068	standard
9.77851	0.0437445	standard
0.953929	1.00006	standard
1.02086	1.00006	standard
1.92039	0.00117612	standard
1.96532	0.00121712	standard
1.98853	0.00270213	standard
2.00301	0.00184312	standard
2.03366	0.00262925	standard
2.05707	0.00585425	standard
2.0714	0.00566	standard
2.09565	0.00455712	standard
2.10215	0.005252	standard
2.11112	0.00559825	standard
2.13987	0.0121623	standard
2.15358	0.00466712	standard
2.18321	0.0125661	standard
2.19474	0.0105403	standard
2.20805	0.0197604	standard
2.24998	0.0527121	standard
2.27346	0.0984341	standard
2.29182	0.0887631	standard
2.3144	0.046821	standard
2.3407	0.0439782	standard
2.35493	0.0255648	standard
2.37264	0.0243351	standard
2.4064	0.00341912	standard
2.4126	0.003418	standard
2.42902	0.00268412	standard
2.45788	0.00152712	standard
2.48188	0.000933125	standard
2.50003	0.000964125	standard
2.53356	0.000888125	standard
2.55221	0.000826125	standard
2.56936	0.000829125	standard
2.59892	0.000854125	standard
2.63572	0.000836125	standard
9.7367	0.0557755	standard
9.75851	0.0917206	standard
9.77774	0.0481926	standard
0.97066	1.00016	standard
1.00412	1.00016	standard
2.06728	0.000891125	standard
2.10153	0.00320925	standard
2.129	0.00430213	standard
2.13573	0.00827124	standard
2.13937	0.00612013	standard
2.16306	0.00900109	standard
2.16671	0.00800502	standard
2.17422	0.010746	standard
2.2017	0.0179187	standard
2.20826	0.0162983	standard
2.23554	0.0414363	standard
2.24218	0.0154424	standard
2.2487	0.00667238	standard
2.26984	0.0171865	standard
2.28401	0.0788111	standard
2.28562	0.0777848	standard
2.29507	0.0793993	standard
2.31305	0.0427776	standard
2.32462	0.05427	standard
2.33281	0.0384241	standard
2.35162	0.00238704	standard
2.36321	0.001421	standard
2.37387	0.000749125	standard
2.38587	0.000647125	standard
2.39747	0.000494125	standard
2.41037	0.000520125	standard
2.41989	0.000489125	standard
2.43189	0.000455125	standard
2.44618	0.000477125	standard
9.74733	0.0549701	standard
9.7588	0.101961	standard
9.76989	0.0544338	standard
0.976238	1.00081	standard
0.998547	1.00081	standard
2.11527	0.000927225	standard
2.13811	0.00465092	standard
2.16093	0.0134202	standard
2.18092	0.0159765	standard
2.18249	0.015705	standard
2.18544	0.0167357	standard
2.20566	0.0301978	standard
2.22811	0.047668	standard
2.25092	0.0197612	standard
2.26732	0.00430613	standard
2.27393	0.010364	standard
2.29035	0.103771	standard
2.29765	0.105017	standard
2.31086	0.0635748	standard
2.31437	0.0655851	standard
2.31862	0.0685561	standard
2.32177	0.0618446	standard
2.33509	0.002083	standard
2.33881	0.000938	standard
2.34296	0.000965125	standard
2.34887	0.000752125	standard
2.358	0.00032725	standard
2.36211	0.000198	standard
2.36578	0.00018	standard
2.37417	0.000382125	standard
2.38071	0.000296125	standard
2.38498	0.000284125	standard
2.38855	0.000259125	standard
2.39599	0.000305125	standard
9.75103	0.0695696	standard
9.75874	0.131997	standard
9.76629	0.06946	standard
0.979027	1.0008	standard
0.995758	1.0008	standard
2.13897	0.0009792	standard
2.15611	0.005519	standard
2.17323	0.016759	standard
2.1902	0.0230409	standard
2.20698	0.0385881	standard
2.2238	0.0491143	standard
2.24088	0.0212912	standard
2.25804	0.00817963	standard
2.26476	0.00184263	standard
2.27594	0.00377821	standard
2.28247	0.00424	standard
2.29354	0.117511	standard
2.29921	0.117971	standard
2.30945	0.0774432	standard
2.31108	0.0788133	standard
2.31529	0.0818997	standard
2.31659	0.078597	standard
2.32709	0.00185605	standard
2.32957	0.00125604	standard
2.33305	0.000678011	standard
2.33677	0.000796125	standard
2.34431	0.0002045	standard
2.34729	0.00027725	standard
2.35016	5.15e-05	standard
2.35582	0.000351125	standard
2.36445	0.000258125	standard
2.37278	0.000256125	standard
9.75296	0.073066	standard
9.75874	0.138982	standard
9.76442	0.0732505	standard
0.9807	1.00237	standard
0.994085	1.00237	standard
2.1531	0.001038	standard
2.1668	0.00629982	standard
2.1805	0.0197914	standard
2.1941	0.0300831	standard
2.20747	0.0469745	standard
2.22097	0.052483	standard
2.23463	0.0236877	standard
2.24832	0.00806812	standard
2.26203	0.00163914	standard
2.26806	0.00130323	standard
2.27269	0.00141856	standard
2.28182	0.00282313	standard
2.28666	0.00409928	standard
2.29548	0.12628	standard
2.30005	0.13126	standard
2.30867	0.0938229	standard
2.30914	0.0943623	standard
2.31336	0.0973672	standard
2.32395	0.00151613	standard
2.32714	0.000605333	standard
2.32993	0.000835125	standard
2.33841	0.000333	standard
2.3451	0.000340125	standard
2.3521	0.000249	standard
2.3583	0.000233125	standard
9.75409	0.0764502	standard
9.75871	0.145333	standard
9.76333	0.0762576	standard
0.981815	1.00078	standard
0.992969	1.00078	standard
2.16247	0.00108131	standard
2.17388	0.00685442	standard
2.18529	0.0219968	standard
2.19663	0.0356072	standard
2.20788	0.0528115	standard
2.21911	0.0545449	standard
2.23049	0.0252236	standard
2.24189	0.00831325	standard
2.2533	0.00145319	standard
2.26261	0.000473042	standard
2.2665	0.000506	standard
2.27401	0.00115656	standard
2.27789	0.0012891	standard
2.28546	0.00267441	standard
2.28961	0.003991	standard
2.29681	0.137277	standard
2.30066	0.138045	standard
2.30809	0.108551	standard
2.31185	0.112458	standard
2.32054	0.00158204	standard
2.32517	0.000886125	standard
2.33264	0.000350042	standard
2.33796	0.000339125	standard
2.34401	0.000242125	standard
2.34887	0.000222125	standard
9.75483	0.0776708	standard
9.75871	0.14818	standard
9.76259	0.0779548	standard
0.982612	1.00077	standard
0.992172	1.00077	standard
2.16909	0.00129118	standard
2.17887	0.00866889	standard
2.18863	0.0283094	standard
2.19833	0.0476585	standard
2.20798	0.068713	standard
2.21763	0.0679526	standard
2.22738	0.0319477	standard
2.23714	0.0102594	standard
2.24692	0.0016422	standard
2.26853	0.000440375	standard
2.27184	0.000502042	standard
2.27829	0.00119504	standard
2.2816	0.0014065	standard
2.28821	0.00291027	standard
2.2917	0.00465101	standard
2.29781	0.162477	standard
2.30111	0.170491	standard
2.30742	0.147336	standard
2.31071	0.139445	standard
2.31795	0.00206535	standard
2.32206	0.00105404	standard
2.32842	0.000414125	standard
2.3329	0.000364125	standard
2.33816	0.000247125	standard
2.34233	0.000215125	standard
9.75538	0.0950552	standard
9.75871	0.180675	standard
9.762	0.0952593	standard
0.98293	1.00001	standard
0.991854	1.00001	standard
2.17179	0.00130729	standard
2.18091	0.00886541	standard
2.19001	0.0292025	standard
2.19907	0.0502146	standard
2.20812	0.0715772	standard
2.21714	0.0689845	standard
2.22624	0.0325226	standard
2.23535	0.0103137	standard
2.24447	0.00161628	standard
2.27086	0.000427	standard
2.27399	0.00048225	standard
2.27997	0.00119044	standard
2.28311	0.00134665	standard
2.28914	0.00291066	standard
2.2982	0.173106	standard
2.30131	0.167837	standard
2.30723	0.145722	standard
2.31027	0.144361	standard
2.32077	0.00107204	standard
2.32683	0.000419125	standard
2.33092	0.000367125	standard
2.33588	0.000248125	standard
2.33975	0.000215125	standard
9.75557	0.094454	standard
9.75874	0.180557	standard
9.7618	0.0948814	standard
0.98321	1.00075	standard
0.991575	1.00075	standard
2.17409	0.00131768	standard
2.18264	0.0089935	standard
2.19117	0.0297264	standard
2.19966	0.051647	standard
2.20814	0.0728205	standard
2.2166	0.0690937	standard
2.22513	0.0327492	standard
2.23367	0.0103043	standard
2.24221	0.00159071	standard
2.27293	0.000406042	standard
2.27587	0.000471625	standard
2.28148	0.001111	standard
2.2844	0.0013254	standard
2.29014	0.0027559	standard
2.29855	0.16445	standard
2.30146	0.172834	standard
2.30698	0.151309	standard
2.30983	0.150012	standard
2.31611	0.0021112	standard
2.31956	0.001099	standard
2.32532	0.000433	standard
2.32899	0.000372	standard
2.3338	0.000251125	standard
2.33717	0.000217125	standard
9.75577	0.0942711	standard
9.75874	0.180218	standard
9.7616	0.0947277	standard
0.983674	1.00761	standard
0.99111	1.00761	standard
2.17793	0.00134327	standard
2.18553	0.00919845	standard
2.19311	0.0304677	standard
2.20066	0.0538522	standard
2.20822	0.0749803	standard
2.21575	0.0697457	standard
2.22333	0.0333563	standard
2.23092	0.0104307	standard
2.23852	0.00158531	standard
2.27635	0.000393446	standard
2.27895	0.000454625	standard
2.28396	0.00108702	standard
2.28654	0.00127311	standard
2.29163	0.00272856	standard
2.29914	0.176496	standard
2.30171	0.177719	standard
2.30663	0.157465	standard
2.30919	0.156109	standard
2.31783	0.00111763	standard
2.32291	0.000458125	standard
2.32616	0.000379125	standard
2.33042	0.000257125	standard
2.3336	0.000219125	standard
9.75617	0.0948819	standard
9.75874	0.180817	standard
9.76131	0.0948819	standard
0.98387	1.00839	standard
0.990915	1.00839	standard
2.17953	0.00135156	standard
2.18673	0.00935828	standard
2.19391	0.0312527	standard
2.20106	0.0559517	standard
2.20822	0.0773179	standard
2.21536	0.0709241	standard
2.22254	0.0339425	standard
2.22973	0.0105177	standard
2.23692	0.00157869	standard
2.27782	0.000380025	standard
2.28024	0.0004455	standard
2.28501	0.00102734	standard
2.28744	0.00124133	standard
2.2923	0.00259827	standard
2.29939	0.168179	standard
2.30181	0.176997	standard
2.30653	0.157054	standard
2.30889	0.155768	standard
2.31703	0.0011315	standard
2.32194	0.000456	standard
2.32497	0.000382125	standard
2.32904	0.000257125	standard
2.33191	0.000220125	standard
9.75627	0.0945899	standard
9.75874	0.180705	standard
9.76111	0.095155	standard
0.984045	1.00261	standard
0.990739	1.00261	standard
2.18101	0.0013493	standard
2.18784	0.00937485	standard
2.19466	0.0314143	standard
2.20146	0.0566987	standard
2.20827	0.0779994	standard
2.21506	0.0709048	standard
2.22188	0.0340117	standard
2.22871	0.0104821	standard
2.23555	0.00156133	standard
2.27915	0.000373625	standard
2.28143	0.000434625	standard
2.28598	0.00102264	standard
2.28826	0.00120082	standard
2.2929	0.00262653	standard
2.29963	0.173927	standard
2.3019	0.17509	standard
2.30633	0.154825	standard
2.30865	0.160983	standard
2.31634	0.00113563	standard
2.32096	0.000473025	standard
2.32383	0.000382	standard
2.32775	0.000259125	standard
2.33052	0.000219125	standard
9.75637	0.0936874	standard
9.75874	0.179146	standard
9.76101	0.0942614	standard
0.984349	1.00491	standard
0.990435	1.00491	standard
2.18357	0.00136462	standard
2.18977	0.00942506	standard
2.19596	0.0314323	standard
2.20213	0.0569402	standard
2.2083	0.0776064	standard
2.21447	0.0702617	standard
2.22067	0.0341024	standard
2.22687	0.0105018	standard
2.23308	0.00155369	standard
2.28141	0.000361333	standard
2.28351	0.00042275	standard
2.28762	0.000973034	standard
2.28971	0.001153	standard
2.29391	0.00252778	standard
2.30003	0.172375	standard
2.3021	0.173571	standard
2.30613	0.153141	standard
2.30825	0.160646	standard
2.31524	0.00114645	standard
2.31944	0.000485125	standard
2.32204	0.000386	standard
2.32556	0.000262125	standard
2.32814	0.000220125	standard
9.75656	0.0935295	standard
9.75874	0.178987	standard
9.76081	0.0941489	standard
0.984818	1.00013	standard
0.989967	1.00013	standard
2.18743	0.00137398	standard
2.19267	0.00963617	standard
2.19791	0.0324505	standard
2.20313	0.0601525	standard
2.20836	0.0807855	standard
2.21358	0.0710973	standard
2.21883	0.0346855	standard
2.22407	0.0105376	standard
2.22932	0.0015292	standard
2.28482	0.00034225	standard
2.28667	0.000403446	standard
2.29007	0.00090045	standard
2.29193	0.00107964	standard
2.29539	0.00236347	standard
2.30057	0.175119	standard
2.3024	0.168256	standard
2.30578	0.159356	standard
2.30756	0.157839	standard
2.31336	0.00118812	standard
2.31701	0.000498225	standard
2.31917	0.000392	standard
2.32219	0.000265125	standard
2.32428	0.000221125	standard
9.75696	0.0930365	standard
9.75874	0.177298	standard
9.76052	0.0930365	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-Methylbutanal

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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