Coniferaldehyde

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01088
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
	Note 1	None

Sample description:

Compound	Type	Concentration
coniferaldehyde	Solute	Saturated1
DMSO	Solvent	100%
TMS	Reference	0.01%

Show/Hide Spin System Matrix

Spin System Matrix

	14	15	16	20	19	22	18	17	21
14	3.832	-11.5	-11.5	0	0	0	0	0	0
15	0	3.832	-11.5	0	0	0	0	0	0
16	0	0	3.832	0	0	0	0	0	0
20	0	0	0	6.851	8.239	0	0	0	0
19	0	0	0	0	7.176	1.988	0	0	0
22	0	0	0	0	0	7.351	0	0	0
18	0	0	0	0	0	0	7.602	16.061	0
17	0	0	0	0	0	0	0	6.753	7.81
21	0	0	0	0	0	0	0	0	9.592

Spectra

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

PPM	Amplitude	Peak Type
3.83186	1.0	standard
6.729	0.0821095	standard
6.74456	0.083173	standard
6.76113	0.089516	standard
6.7767	0.0886415	standard
6.84306	0.160953	standard
6.85952	0.177534	standard
7.1665	0.106556	standard
7.17011	0.110482	standard
7.18295	0.0976958	standard
7.18656	0.0994998	standard
7.34958	0.204665	standard
7.35317	0.198799	standard
7.58586	0.17365	standard
7.618	0.161079	standard
9.58417	0.169396	standard
9.59974	0.169396	standard
-0.990631	4.2125e-05	standard
3.83186	1.0	standard
6.41115	0.0504843	standard
6.59737	0.056754	standard
6.72359	0.0879182	standard
6.81241	0.133033	standard
6.92151	0.253623	standard
6.99602	0.18576	standard
7.08092	0.169687	standard
7.12184	0.188486	standard
7.33279	0.320702	standard
7.4457	0.260225	standard
7.84687	0.0938882	standard
9.50249	0.174734	standard
9.68814	0.152816	standard
-0.991821	1.9125e-05	standard
3.83186	1.0	standard
6.53374	0.0602374	standard
6.661	0.0664346	standard
6.77164	0.129948	standard
6.79972	0.135153	standard
6.90696	0.274924	standard
7.10682	0.13939	standard
7.13505	0.158072	standard
7.27228	0.10244	standard
7.33852	0.236862	standard
7.36597	0.184214	standard
7.48849	0.223253	standard
7.756	0.118122	standard
9.52996	0.176245	standard
9.65697	0.161998	standard
-0.881725	1.0125e-05	standard
3.83186	1.0	standard
6.59216	0.065701	standard
6.68849	0.0712937	standard
6.79254	0.220137	standard
6.89294	0.31418	standard
7.1215	0.128921	standard
7.14333	0.14438	standard
7.22465	0.0685641	standard
7.24603	0.0918561	standard
7.34117	0.224714	standard
7.36264	0.18702	standard
7.51296	0.208432	standard
7.71369	0.129921	standard
9.54467	0.175192	standard
9.64092	0.164177	standard
-0.880534	8.125e-06	standard
3.83186	1.0	standard
6.6111	0.0677388	standard
6.69699	0.0729989	standard
6.79611	0.188136	standard
6.88966	0.251398	standard
7.12687	0.126015	standard
7.14631	0.140209	standard
7.21829	0.0718891	standard
7.23766	0.09121	standard
7.34212	0.221229	standard
7.36147	0.187115	standard
7.52169	0.20386	standard
7.70011	0.134131	standard
9.54973	0.174849	standard
9.63552	0.164931	standard
-0.965537	7.125e-06	standard
3.83186	1.0	standard
6.62616	0.0692976	standard
6.70353	0.0742386	standard
6.7883	0.131183	standard
6.80453	0.154363	standard
6.86534	0.141736	standard
6.88709	0.225868	standard
7.13116	0.123204	standard
7.14889	0.136381	standard
7.21352	0.074651	standard
7.23102	0.0912677	standard
7.34289	0.218679	standard
7.36052	0.188144	standard
7.52888	0.200086	standard
7.68945	0.137308	standard
9.55379	0.174272	standard
9.63121	0.165372	standard
-0.867243	2.125e-06	standard
3.83186	1.0	standard
6.69151	0.0778615	standard
6.73048	0.078943	standard
6.77185	0.0955593	standard
6.81095	0.104388	standard
6.82957	0.155415	standard
6.87077	0.190631	standard
7.15245	0.11239	standard
7.16145	0.120116	standard
7.19358	0.088401	standard
7.20259	0.0951294	standard
7.34698	0.209339	standard
7.35597	0.194524	standard
7.5634	0.183301	standard
7.64364	0.151948	standard
9.57262	0.16947	standard
9.61158	0.16947	standard
-0.199124	1.125e-06	standard
3.83186	1.0	standard
6.71254	0.0801825	standard
6.73851	0.081253	standard
6.76609	0.091966	standard
6.79207	0.0918102	standard
6.83716	0.156034	standard
6.86457	0.183267	standard
7.16021	0.109448	standard
7.16613	0.115072	standard
7.18754	0.0933756	standard
7.19359	0.0972969	standard
7.34839	0.206413	standard
7.35443	0.196574	standard
7.5757	0.177884	standard
7.62921	0.156992	standard
9.57902	0.169422	standard
9.60499	0.169422	standard
3.83186	1.0	standard
6.72285	0.0813705	standard
6.74238	0.082443	standard
6.76301	0.0904	standard
6.78255	0.0896704	standard
6.84088	0.15904	standard
6.8614	0.17968	standard
7.16408	0.107483	standard
7.16858	0.112063	standard
7.18468	0.0960955	standard
7.18919	0.0986876	standard
7.34912	0.205409	standard
7.35362	0.198069	standard
7.58199	0.175246	standard
7.62216	0.15954	standard
9.58219	0.169385	standard
9.60172	0.169385	standard
3.83186	1.0	standard
6.729	0.0821095	standard
6.74456	0.083172	standard
6.76113	0.089513	standard
6.7767	0.0886384	standard
6.84306	0.160954	standard
6.85952	0.177529	standard
7.1665	0.106543	standard
7.17011	0.110469	standard
7.18295	0.097687	standard
7.18656	0.099491	standard
7.34958	0.204646	standard
7.35317	0.19878	standard
7.58586	0.173647	standard
7.618	0.16108	standard
9.58417	0.169394	standard
9.59974	0.169394	standard
3.83186	1.0	standard
6.73306	0.0825915	standard
6.74605	0.083657	standard
6.75984	0.088929	standard
6.77283	0.0879895	standard
6.84445	0.16227	standard
6.85823	0.176113	standard
7.16804	0.10649	standard
7.17113	0.10761	standard
7.18182	0.10024	standard
7.18479	0.0990657	standard
7.34985	0.200567	standard
7.35293	0.200566	standard
7.58844	0.172574	standard
7.61522	0.1621	standard
9.58546	0.16937	standard
9.59845	0.16937	standard
3.83186	1.0	standard
6.73594	0.0829295	standard
6.74714	0.084001	standard
6.75895	0.088534	standard
6.77005	0.0875625	standard
6.84544	0.163225	standard
6.85724	0.175101	standard
7.16921	0.106033	standard
7.17184	0.107149	standard
7.181	0.100113	standard
7.18363	0.0989117	standard
7.35014	0.202942	standard
7.35264	0.202941	standard
7.59033	0.171821	standard
7.61324	0.162844	standard
9.58635	0.169336	standard
9.59756	0.169336	standard
3.83186	1.0	standard
6.73713	0.0830855	standard
6.74754	0.084155	standard
6.75855	0.088365	standard
6.76896	0.0873785	standard
6.84593	0.163655	standard
6.85684	0.174739	standard
7.1697	0.105867	standard
7.17214	0.106987	standard
7.1807	0.100413	standard
7.18314	0.0992156	standard
7.35023	0.203253	standard
7.35254	0.203252	standard
7.59102	0.171518	standard
7.61244	0.163138	standard
9.58675	0.169359	standard
9.59716	0.169359	standard
3.83186	1.0	standard
6.73812	0.0831954	standard
6.74794	0.084269	standard
6.75825	0.088238	standard
6.76797	0.0872445	standard
6.84623	0.163949	standard
6.85654	0.174345	standard
7.17009	0.10604	standard
7.17234	0.107144	standard
7.1804	0.100957	standard
7.18265	0.099781	standard
7.35031	0.201707	standard
7.35256	0.201707	standard
7.59171	0.171257	standard
7.61175	0.163401	standard
9.58705	0.169329	standard
9.59686	0.169329	standard
3.83186	1.0	standard
6.73981	0.0834064	standard
6.74853	0.084489	standard
6.75766	0.087993	standard
6.76638	0.0869715	standard
6.84683	0.164534	standard
6.85595	0.173777	standard
7.17077	0.104632	standard
7.17286	0.105794	standard
7.17999	0.101585	standard
7.18196	0.100422	standard
7.3504	0.202303	standard
7.35237	0.202302	standard
7.59281	0.170814	standard
7.61066	0.163831	standard
9.58764	0.169389	standard
9.59627	0.169389	standard
3.83186	1.0	standard
6.7405	0.0851464	standard
6.74873	0.084571	standard
6.75746	0.086235	standard
6.76569	0.0868614	standard
6.84712	0.164781	standard
6.85575	0.173539	standard
7.17107	0.105596	standard
7.17296	0.106687	standard
7.17979	0.10147	standard
7.18167	0.100318	standard
7.35038	0.199148	standard
7.35239	0.199148	standard
7.5932	0.168982	standard
7.61016	0.165657	standard
9.58784	0.169345	standard
9.59607	0.169344	standard
3.83186	1.0	standard
6.74119	0.0852035	standard
6.74893	0.086244	standard
6.75726	0.08625	standard
6.76499	0.0852215	standard
6.84732	0.164973	standard
6.85555	0.173295	standard
7.17136	0.105407	standard
7.17316	0.106531	standard
7.17958	0.101581	standard
7.18138	0.100398	standard
7.35049	0.201687	standard
7.35228	0.201687	standard
7.5937	0.167321	standard
7.60977	0.16732	standard
9.58804	0.169341	standard
9.59587	0.169341	standard
3.83186	1.0	standard
6.74228	0.0851955	standard
6.74932	0.086243	standard
6.75686	0.086214	standard
6.764	0.0851665	standard
6.84772	0.165373	standard
6.85516	0.172938	standard
7.17185	0.105507	standard
7.17346	0.106639	standard
7.17928	0.102126	standard
7.18089	0.100942	standard
7.35058	0.20228	standard
7.35219	0.20228	standard
7.59439	0.167321	standard
7.60897	0.167321	standard
9.58844	0.169402	standard
9.59547	0.169402	standard
3.83186	1.0	standard
6.74397	0.0851945	standard
6.74992	0.08625	standard
6.75627	0.086214	standard
6.76232	0.0851534	standard
6.84831	0.169183	standard
6.85456	0.16918	standard
7.17253	0.103645	standard
7.17387	0.104752	standard
7.17887	0.104752	standard
7.18021	0.103646	standard
7.35066	0.199359	standard
7.35211	0.199359	standard
7.59548	0.167313	standard
7.60788	0.167312	standard
9.58893	0.169321	standard
9.59498	0.169321	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Coniferaldehyde

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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