Cuminaldehyde

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.01561
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
	Note 1	18,19?20,12

Sample description:

Compound	Type	Concentration
cuminaldehyde	Solute	Saturated1
CDCl3	Solvent	100%
TMS	Reference	0.5%

Show/Hide Spin System Matrix

Spin System Matrix

	12	13	14	23	15	16	17	20	21	18	19	22
12	1.285	-12.5	-12.5	7.057	0	0	0	0	0	0	0	0
13	0	1.285	1.285	7.057	0	0	0	0	0	0	0	0
14	0	0	1.284	7.057	0	0	0	0	0	0	0	0
23	0	0	0	2.992	7.057	7.057	7.057	0	0	0	0	0
15	0	0	0	0	1.285	-12.5	-12.5	0	0	0	0	0
16	0	0	0	0	0	1.285	-12.5	0	0	0	0	0
17	0	0	0	0	0	0	1.285	0	0	0	0	0
20	0	0	0	0	0	0	0	7.389	8.188	0	2.0	0
21	0	0	0	0	0	0	0	0	7.816	2.0	0	0
18	0	0	0	0	0	0	0	0	0	7.816	8.188	0
19	0	0	0	0	0	0	0	0	0	0	7.389	0
22	0	0	0	0	0	0	0	0	0	0	0	9.975

Spectra

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

PPM	Amplitude	Peak Type
1.27621	0.998188	standard
1.29383	1.00032	standard
2.93994	0.00648412	standard
2.95754	0.0327471	standard
2.97515	0.0776359	standard
2.99274	0.101698	standard
3.01038	0.0774229	standard
3.02803	0.0325968	standard
3.04565	0.00647924	standard
7.37874	0.259162	standard
7.39902	0.284369	standard
7.80614	0.285069	standard
7.82641	0.259146	standard
9.97486	0.327731	standard
1.19537	0.779143	standard
1.36704	1.0	standard
2.49964	0.0123871	standard
2.66121	0.0427212	standard
2.72429	0.0174561	standard
2.8275	0.066871	standard
3.00762	0.071074	standard
3.18001	0.04723	standard
3.36112	0.020172	standard
3.54278	0.00418312	standard
7.26266	0.15617	standard
7.46918	0.386519	standard
7.73597	0.386526	standard
7.94251	0.156195	standard
9.97486	0.325388	standard
1.22496	0.859642	standard
1.34137	1.0	standard
2.65467	0.00961525	standard
2.7667	0.037719	standard
2.88195	0.069929	standard
3.00008	0.077958	standard
3.11697	0.0570981	standard
3.2355	0.0220951	standard
3.35532	0.00466613	standard
7.31024	0.188336	standard
7.44679	0.346702	standard
7.75833	0.346612	standard
7.89489	0.188408	standard
9.97486	0.322936	standard
1.24009	0.899343	standard
1.32782	1.0	standard
2.7359	0.00856712	standard
2.82156	0.036037	standard
2.90924	0.07162	standard
2.99739	0.0836711	standard
3.08537	0.062563	standard
3.17371	0.0245475	standard
3.26278	0.00499713	standard
7.33213	0.207058	standard
7.43409	0.325493	standard
7.77095	0.32538	standard
7.87302	0.207053	standard
9.97486	0.322311	standard
1.24514	0.91691	standard
1.32321	1.0	standard
2.76357	0.00827712	standard
2.84012	0.0355521	standard
2.91817	0.0715891	standard
2.99655	0.0872256	standard
3.0748	0.0665693	standard
3.15323	0.025645	standard
3.23223	0.00514512	standard
7.33901	0.214132	standard
7.42969	0.320159	standard
7.77546	0.320167	standard
7.86607	0.214057	standard
9.97486	0.323064	standard
1.24919	0.929255	standard
1.3195	1.00001	standard
2.78584	0.008056	standard
2.85512	0.0348828	standard
2.92541	0.0721631	standard
2.99588	0.0885238	standard
3.06635	0.0673391	standard
3.13684	0.026481	standard
3.20793	0.00525925	standard
7.34449	0.2195	standard
7.42601	0.315065	standard
7.77915	0.315071	standard
7.86059	0.219563	standard
9.97486	0.323035	standard
1.26727	0.987069	standard
1.30249	1.00001	standard
2.8879	0.007169	standard
2.92299	0.0312356	standard
2.95815	0.0740723	standard
2.99347	0.0985262	standard
3.02877	0.0757246	standard
3.06403	0.0320831	standard
3.09926	0.00649603	standard
7.36782	0.246081	standard
7.40847	0.29495	standard
7.79665	0.294824	standard
7.83733	0.246075	standard
9.97486	0.326333	standard
1.27323	0.994829	standard
1.29674	1.00003	standard
2.9225	0.00648712	standard
2.94591	0.0324676	standard
2.96945	0.0779266	standard
2.99296	0.101769	standard
3.01648	0.0762163	standard
3.03998	0.0332345	standard
3.06348	0.00649112	standard
7.3751	0.254993	standard
7.40227	0.288167	standard
7.80288	0.288183	standard
7.82998	0.255245	standard
9.97486	0.327813	standard
1.27621	0.999452	standard
1.29383	1.00028	standard
2.93994	0.00649113	standard
2.95752	0.0327919	standard
2.97515	0.0782261	standard
2.99274	0.101848	standard
3.01038	0.077542	standard
3.02803	0.0331199	standard
3.04565	0.00649212	standard
7.37874	0.259474	standard
7.39902	0.28472	standard
7.80614	0.285421	standard
7.82641	0.259458	standard
9.97486	0.328115	standard
1.27798	0.999365	standard
1.29209	1.00001	standard
2.95034	0.00650212	standard
2.96445	0.0331328	standard
2.97856	0.0789261	standard
2.99266	0.104473	standard
3.00676	0.078606	standard
3.02086	0.0331665	standard
3.03495	0.00650513	standard
7.38081	0.263191	standard
7.39705	0.283378	standard
7.808	0.283433	standard
7.82434	0.263125	standard
9.97486	0.329349	standard
1.27917	1.00021	standard
1.29093	0.999821	standard
2.95737	0.00652412	standard
2.96908	0.0332973	standard
2.98086	0.0782562	standard
2.9926	0.104597	standard
3.00436	0.0783025	standard
3.0161	0.0330449	standard
3.02781	0.00652212	standard
7.38229	0.26602	standard
7.39577	0.282063	standard
7.80938	0.281949	standard
7.82286	0.265028	standard
9.97486	0.329857	standard
1.28002	1.00048	standard
1.29007	0.99895	standard
2.96233	0.00654013	standard
2.97245	0.0334557	standard
2.98248	0.080178	standard
2.99259	0.105769	standard
3.00265	0.0792298	standard
3.0127	0.0331287	standard
3.02276	0.00654213	standard
7.38327	0.272649	standard
7.39489	0.276537	standard
7.81027	0.27767	standard
7.82188	0.272622	standard
9.97486	0.331433	standard
1.28035	1.00061	standard
1.28976	1.0008	standard
2.96441	0.00656111	standard
2.97374	0.0329742	standard
2.98317	0.0805166	standard
2.99258	0.104869	standard
3.00199	0.0801288	standard
3.01141	0.0335126	standard
3.02078	0.00656411	standard
7.38367	0.273888	standard
7.39449	0.277163	standard
7.81066	0.277192	standard
7.82149	0.272614	standard
9.97486	0.331784	standard
1.28064	1.00065	standard
1.28946	1.00138	standard
2.96609	0.00656392	standard
2.97493	0.0331931	standard
2.98375	0.0802608	standard
2.99255	0.105654	standard
3.00139	0.0807203	standard
3.01022	0.0330549	standard
3.019	0.00657503	standard
7.38396	0.273051	standard
7.39409	0.278709	standard
7.81095	0.277281	standard
7.82119	0.272977	standard
9.97486	0.332649	standard
1.28114	1.00126	standard
1.28897	1.00037	standard
2.96906	0.00661323	standard
2.97688	0.0335999	standard
2.98472	0.0808184	standard
2.99255	0.105756	standard
3.00038	0.0806075	standard
3.00822	0.0334612	standard
3.01602	0.00661423	standard
7.38455	0.275709	standard
7.3936	0.279562	standard
7.81155	0.279349	standard
7.8206	0.275705	standard
9.97486	0.334105	standard
1.28135	1.00078	standard
1.28877	1.00075	standard
2.97025	0.00660813	standard
2.97771	0.0336208	standard
2.98511	0.0810278	standard
2.99254	0.105166	standard
2.99999	0.0808256	standard
3.00741	0.0335809	standard
3.01483	0.00661113	standard
7.38485	0.276168	standard
7.39331	0.27979	standard
7.81174	0.278316	standard
7.8203	0.276275	standard
9.97486	0.334498	standard
1.28153	0.998907	standard
1.28857	1.00184	standard
2.97134	0.00664022	standard
2.9784	0.0337787	standard
2.98547	0.0813527	standard
2.99254	0.106659	standard
2.99959	0.0813328	standard
3.00665	0.0337067	standard
3.01364	0.00665631	standard
7.38504	0.279816	standard
7.39311	0.280118	standard
7.81204	0.280118	standard
7.82011	0.279816	standard
9.97486	0.336334	standard
1.28185	1.00068	standard
1.28828	0.997394	standard
2.97332	0.0066803	standard
2.97969	0.0339425	standard
2.98611	0.0818594	standard
2.99253	0.108063	standard
2.99893	0.081157	standard
3.00533	0.033954	standard
3.01176	0.00666021	standard
7.38544	0.279375	standard
7.39282	0.279899	standard
7.81233	0.279899	standard
7.81971	0.279375	standard
9.97486	0.336765	standard
1.28235	1.00074	standard
1.28779	0.996391	standard
2.9763	0.00677156	standard
2.98164	0.0344629	standard
2.98709	0.0832477	standard
2.99254	0.109614	standard
2.99794	0.0828205	standard
3.00335	0.0343421	standard
3.00879	0.00674024	standard
7.38593	0.282369	standard
7.39223	0.28261	standard
7.81292	0.282785	standard
7.81912	0.282545	standard
9.97486	0.340712	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Cuminaldehyde

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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