P-coumaraldehyde

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00746
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+
	Note 1	Contaminant @10.1, 3.4
	Note 2	16,17?14,15

Sample description:

Compound	Type	Concentration
p-coumaraldehyde	Solute	Saturated1
DMSO	Solvent	100%
TMS	Reference	0.01%

Show/Hide Spin System Matrix

Spin System Matrix

	16	14	15	17	12	13	18
16	7.6	8.464	0	2.228	0	0	0
14	0	6.843	2.228	0	0	0	0
15	0	0	6.843	8.464	0	0	0
17	0	0	0	7.602	0	0	0
12	0	0	0	0	7.62	15.865	0
13	0	0	0	0	0	6.66	7.855
18	0	0	0	0	0	0	9.583

Spectra

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

PPM	Amplitude	Peak Type
-0.597159	1.125e-06	standard
6.63616	0.288204	standard
6.65192	0.29219	standard
6.66789	0.30925	standard
6.68366	0.305599	standard
6.83506	0.925353	standard
6.85174	0.937445	standard
7.59272	0.931873	standard
7.60502	0.922021	standard
7.60925	1.00007	standard
7.63644	0.574637	standard
9.57535	0.589857	standard
9.59101	0.589857	standard
-0.994103	9.3125e-05	standard
6.32496	0.130522	standard
6.51405	0.147784	standard
6.72243	0.752086	standard
6.93186	1.0	standard
7.465	0.803563	standard
7.50774	0.962365	standard
7.72123	0.502493	standard
7.85705	0.274543	standard
9.49207	0.429342	standard
9.68085	0.378367	standard
-0.988548	4.6125e-05	standard
6.44449	0.170177	standard
6.57305	0.187178	standard
6.71045	0.365475	standard
6.76674	0.648931	standard
6.83746	0.425231	standard
6.90723	0.885023	standard
7.50836	0.830591	standard
7.53589	1.0	standard
7.6777	0.626155	standard
7.77008	0.36549	standard
9.52038	0.478109	standard
9.64884	0.439431	standard
-0.977638	2.6125e-05	standard
6.5016	0.186319	standard
6.59869	0.200353	standard
6.69987	0.293543	standard
6.78957	0.849871	standard
6.8925	0.852597	standard
7.5345	0.840596	standard
7.55075	1.0	standard
7.65719	0.664677	standard
7.7294	0.397951	standard
9.53545	0.479573	standard
9.63254	0.450796	standard
-0.997673	2.1125e-05	standard
6.52014	0.190416	standard
6.60672	0.201732	standard
6.69643	0.281665	standard
6.79229	0.809244	standard
6.8874	0.833842	standard
7.55573	1.0	standard
7.65058	0.669395	standard
7.71634	0.403579	standard
9.54055	0.472825	standard
9.62709	0.450358	standard
-0.957701	1.6125e-05	standard
6.53481	0.192686	standard
6.61286	0.199234	standard
6.69352	0.27228	standard
6.77226	0.404846	standard
6.79894	0.686411	standard
6.88326	0.809393	standard
7.55971	1.00001	standard
7.64532	0.665278	standard
7.706	0.402955	standard
9.54471	0.458754	standard
9.62268	0.447671	standard
-0.771429	3.125e-06	standard
6.59917	0.173094	standard
6.63834	0.175438	standard
6.67851	0.205804	standard
6.71768	0.205238	standard
6.82192	0.567826	standard
6.86391	0.632037	standard
7.58128	1.00001	standard
7.62248	0.576196	standard
7.66156	0.352718	standard
9.5637	0.372378	standard
9.60286	0.372377	standard
-0.707157	2.125e-06	standard
6.61989	0.261259	standard
6.64607	0.264868	standard
6.67275	0.294413	standard
6.69893	0.291687	standard
6.82932	0.845878	standard
6.85719	0.909213	standard
7.58737	1.00003	standard
7.5939	0.915003	standard
7.61516	0.858047	standard
7.64745	0.526678	standard
9.57014	0.547653	standard
9.59626	0.547772	standard
-0.280655	1.125e-06	standard
6.63011	0.29361	standard
6.64974	0.29765	standard
6.66978	0.321425	standard
6.68941	0.317917	standard
6.83297	0.951644	standard
6.85382	0.980079	standard
7.59064	1.00002	standard
7.60093	0.784551	standard
7.61147	0.973721	standard
7.64056	0.587671	standard
9.57336	0.606865	standard
9.59299	0.606865	standard
-0.597556	1.125e-06	standard
6.63616	0.288242	standard
6.65192	0.292226	standard
6.66789	0.309283	standard
6.68366	0.305633	standard
6.83506	0.92276	standard
6.85174	0.937561	standard
7.59272	0.931905	standard
7.60502	0.922014	standard
7.60925	1.00007	standard
7.63644	0.574712	standard
9.57535	0.589931	standard
9.59101	0.589931	standard
6.64022	0.201306	standard
6.65331	0.204024	standard
6.6667	0.211224	standard
6.67979	0.208642	standard
6.83654	0.63895	standard
6.85037	0.639682	standard
7.5941	0.623321	standard
7.60759	1.00001	standard
7.63377	0.40011	standard
9.57663	0.407327	standard
9.58972	0.407327	standard
6.6431	0.280019	standard
6.6543	0.283772	standard
6.66581	0.292468	standard
6.67701	0.288867	standard
6.83753	0.878546	standard
6.84938	0.878706	standard
7.59506	0.841838	standard
7.60705	1.00024	standard
7.60872	0.929596	standard
7.63178	0.555392	standard
9.57753	0.565373	standard
9.58873	0.565373	standard
6.64429	0.311543	standard
6.6547	0.315703	standard
6.66541	0.32215	standard
6.67592	0.318085	standard
6.83791	0.965018	standard
6.84898	0.970027	standard
7.59553	0.911144	standard
7.60649	1.0	standard
7.60976	0.86236	standard
7.63099	0.617308	standard
9.57792	0.625698	standard
9.58843	0.625698	standard
6.64528	0.32516	standard
6.6551	0.328001	standard
6.66512	0.332838	standard
6.67493	0.330102	standard
6.83831	0.999636	standard
6.84869	1.00011	standard
7.59585	0.946369	standard
7.60608	0.980611	standard
7.61038	0.824868	standard
7.6303	0.642452	standard
9.57822	0.649803	standard
9.58804	0.649803	standard
6.64697	0.328987	standard
6.65569	0.333439	standard
6.66452	0.333448	standard
6.67325	0.329014	standard
6.83889	1.00001	standard
6.84811	1.00001	standard
7.59643	0.918548	standard
7.60545	0.936412	standard
7.61153	0.707221	standard
7.62921	0.650693	standard
9.57882	0.654082	standard
9.58754	0.654082	standard
6.64766	0.328056	standard
6.65589	0.332414	standard
6.66432	0.332422	standard
6.67255	0.328079	standard
6.8392	1.00005	standard
6.84781	1.00004	standard
7.59675	0.912404	standard
7.60514	0.903734	standard
7.61204	0.686252	standard
7.62871	0.648483	standard
9.57901	0.652257	standard
9.58724	0.652257	standard
6.64826	0.331294	standard
6.65609	0.335667	standard
6.66412	0.335674	standard
6.67196	0.331314	standard
6.83939	1.0	standard
6.84762	0.999997	standard
7.59695	0.910286	standard
7.60494	0.901928	standard
7.61244	0.682834	standard
7.62831	0.654637	standard
9.57921	0.658727	standard
9.58704	0.658727	standard
6.64935	0.331956	standard
6.65649	0.336293	standard
6.66383	0.336298	standard
6.67097	0.331971	standard
6.83978	1.00002	standard
6.84723	1.00002	standard
7.59736	0.865573	standard
7.60452	0.870987	standard
7.61314	0.672577	standard
7.62762	0.655504	standard
9.57961	0.660093	standard
9.58675	0.660093	standard
6.65103	0.334057	standard
6.65708	0.338514	standard
6.66323	0.338518	standard
6.66928	0.334066	standard
6.84036	0.998208	standard
6.84666	1.00107	standard
7.59807	0.843413	standard
7.60381	0.846049	standard
7.61423	0.667156	standard
7.62643	0.658971	standard
9.5801	0.664276	standard
9.58615	0.664276	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:

P-coumaraldehyde

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help