Coniferyl-alcohol

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.02313
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+
	Note 1	additional coupling to OH (soln DMSO);
	Note 2	spin name(s):"11a", coupling of "6.740724" with "coupling to OH24"

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	14	15	16	20	19	23	18	17	21	22
14	3.778	-11.5	-11.5	0	0	0	0	0	0	0
15	0	3.778	-11.5	0	0	0	0	0	0	0
16	0	0	3.778	0	0	0	0	0	0	0
20	0	0	0	6.706	8.193	0	0	0	0	0
19	0	0	0	0	6.793	2.0	0	0	0	0
23	0	0	0	0	0	6.995	0	0	0	0
18	0	0	0	0	0	0	6.417	15.689	0	0
17	0	0	0	0	0	0	0	6.18	6.451	4.896
21	0	0	0	0	0	0	0	0	4.072	-11.201
22	0	0	0	0	0	0	0	0	0	4.072

Spectra

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

PPM	Amplitude	Peak Type
3.7775	1.0	standard
4.03751	0.00280606	standard
4.04506	0.00161512	standard
4.0522	0.00608327	standard
4.05998	0.103825	standard
4.0633	0.105112	standard
4.07106	0.161113	standard
4.07366	0.161092	standard
4.08142	0.105103	standard
4.08474	0.103828	standard
4.09252	0.00608202	standard
4.09966	0.0016	standard
4.1072	0.00277503	standard
6.15222	0.0405951	standard
6.16353	0.079018	standard
6.17484	0.040872	standard
6.18357	0.052647	standard
6.19492	0.102321	standard
6.20618	0.0525791	standard
6.40185	0.203441	standard
6.43324	0.156436	standard
6.69695	0.144718	standard
6.71332	0.209723	standard
6.78326	0.111945	standard
6.7872	0.111542	standard
6.79963	0.076884	standard
6.80357	0.0779103	standard
6.99279	0.20119	standard
6.99673	0.200321	standard
3.77752	1.0	standard
3.91529	0.140407	standard
3.95732	0.186824	standard
3.98234	0.124265	standard
4.00995	0.146177	standard
4.05653	0.273085	standard
4.06995	0.264691	standard
4.08361	0.26679	standard
4.13214	0.15321	standard
4.15466	0.127671	standard
4.18256	0.187465	standard
4.22413	0.122962	standard
4.32447	0.0105901	standard
4.41344	0.00508613	standard
4.50231	0.00489212	standard
4.53871	0.00379012	standard
4.58096	0.00354612	standard
4.65059	0.00286712	standard
5.68124	0.00276812	standard
5.76393	0.025111	standard
5.87698	0.020113	standard
5.97602	0.00423213	standard
6.15516	0.147009	standard
6.26916	0.302965	standard
6.3056	0.226386	standard
6.33293	0.343473	standard
6.37033	0.288815	standard
6.49427	0.0128341	standard
6.54935	0.027889	standard
6.74313	0.669117	standard
6.77366	0.484573	standard
6.97291	0.358351	standard
6.99718	0.338603	standard
3.77752	1.0	standard
3.9693	0.131821	standard
3.99427	0.164779	standard
4.06507	0.288455	standard
4.07671	0.289599	standard
4.14806	0.170988	standard
4.17346	0.133077	standard
4.23778	0.0106831	standard
4.29818	0.00301212	standard
4.36107	0.00473712	standard
4.39935	0.00256212	standard
4.42226	0.00243712	standard
4.45004	0.00231212	standard
4.51203	0.00168413	standard
5.85719	0.00234012	standard
5.91171	0.0322151	standard
5.99329	0.0378846	standard
6.0681	0.010697	standard
6.17288	0.135419	standard
6.25455	0.270282	standard
6.33167	0.35473	standard
6.34347	0.370182	standard
6.36315	0.206075	standard
6.60418	0.0948088	standard
6.74033	0.564922	standard
6.77375	0.359069	standard
6.83448	0.0256854	standard
6.90938	0.0640907	standard
6.98574	0.342097	standard
7.00567	0.289847	standard
3.7775	1.0	standard
3.92177	0.00870612	standard
3.94746	0.0146853	standard
3.99687	0.139141	standard
4.01599	0.151002	standard
4.06429	0.282618	standard
4.07933	0.28354	standard
4.12765	0.156116	standard
4.14319	0.140583	standard
4.14712	0.141138	standard
4.1983	0.0107601	standard
4.24125	0.00302712	standard
4.28777	0.00430912	standard
5.94398	0.00247012	standard
5.98382	0.0367981	standard
6.04787	0.0522821	standard
6.10861	0.0190993	standard
6.17981	0.120281	standard
6.24392	0.240168	standard
6.30461	0.138863	standard
6.35372	0.332657	standard
6.5492	0.0771432	standard
6.63172	0.0652686	standard
6.73314	0.466641	standard
6.75435	0.306483	standard
6.77484	0.301483	standard
6.8572	0.0277494	standard
6.87692	0.0616094	standard
6.98567	0.350762	standard
7.00514	0.300844	standard
3.7775	1.0	standard
3.91136	0.00878113	standard
3.96055	0.0130321	standard
4.00584	0.143023	standard
4.02292	0.150319	standard
4.06414	0.284264	standard
4.07972	0.285956	standard
4.12097	0.154921	standard
4.1378	0.145221	standard
4.18501	0.0106883	standard
4.2224	0.00303813	standard
4.26357	0.00441912	standard
6.00752	0.0382431	standard
6.06528	0.0574979	standard
6.1207	0.0226542	standard
6.18169	0.113516	standard
6.23956	0.226544	standard
6.29495	0.126619	standard
6.3579	0.329732	standard
6.53166	0.086918	standard
6.64126	0.0738335	standard
6.73166	0.44489	standard
6.75698	0.273099	standard
6.77557	0.278853	standard
6.8479	0.0315151	standard
6.86631	0.0624168	standard
6.98619	0.344237	standard
7.00432	0.29593	standard
3.7775	1.0	standard
3.89692	0.010434	standard
3.9299	0.00656712	standard
3.97112	0.011889	standard
4.0123	0.144738	standard
4.02815	0.150037	standard
4.06436	0.285727	standard
4.0797	0.286846	standard
4.11581	0.155217	standard
4.1316	0.148095	standard
4.1742	0.0105531	standard
4.20753	0.00302612	standard
4.24442	0.00448312	standard
6.02617	0.0393291	standard
6.07882	0.061592	standard
6.12982	0.0257112	standard
6.15009	0.00664913	standard
6.18298	0.107289	standard
6.23569	0.21339	standard
6.28662	0.117864	standard
6.36166	0.326234	standard
6.51813	0.0958581	standard
6.64892	0.0817951	standard
6.73031	0.42417	standard
6.75911	0.250289	standard
6.77619	0.259326	standard
6.84097	0.035931	standard
6.85798	0.0636945	standard
6.98683	0.336347	standard
7.00362	0.293529	standard
3.7775	1.0	standard
3.98546	0.00442633	standard
4.00419	0.00268112	standard
4.0214	0.009085	standard
4.04167	0.148288	standard
4.04996	0.150809	standard
4.06838	0.252528	standard
4.07624	0.251585	standard
4.09462	0.15156	standard
4.10289	0.14885	standard
4.12329	0.00898413	standard
4.14023	0.002393	standard
4.15899	0.00400306	standard
6.1072	0.0453981	standard
6.13487	0.084571	standard
6.16244	0.0424071	standard
6.18555	0.0813751	standard
6.21327	0.161678	standard
6.24089	0.0850422	standard
6.38369	0.309422	standard
6.46208	0.161294	standard
6.68085	0.138316	standard
6.7218	0.33975	standard
6.77188	0.178457	standard
6.78132	0.18642	standard
6.81285	0.06766	standard
6.82229	0.0811128	standard
6.99014	0.299938	standard
6.99957	0.277132	standard
3.7775	1.0	standard
4.01432	0.00360329	standard
4.02691	0.00211513	standard
4.03865	0.00765705	standard
4.05176	0.128925	standard
4.05729	0.130694	standard
4.07	0.204678	standard
4.07464	0.204248	standard
4.08736	0.130844	standard
4.09288	0.128987	standard
4.10612	0.00765105	standard
4.11776	0.00203712	standard
4.13025	0.00347101	standard
6.13259	0.0447371	standard
6.15133	0.085656	standard
6.16998	0.043994	standard
6.18486	0.067458	standard
6.2036	0.132241	standard
6.22225	0.0686091	standard
6.39325	0.261961	standard
6.44554	0.168353	standard
6.69016	0.149462	standard
6.71744	0.275404	standard
6.77782	0.143681	standard
6.78421	0.149085	standard
6.80509	0.0756935	standard
6.81159	0.0832984	standard
6.99156	0.255617	standard
6.99801	0.242694	standard
3.7775	1.0	standard
4.02879	0.0031304	standard
4.03822	0.00181212	standard
4.0472	0.00669907	standard
4.05694	0.114425	standard
4.06109	0.115911	standard
4.07062	0.181358	standard
4.0741	0.181072	standard
4.08363	0.116091	standard
4.08778	0.114544	standard
4.0976	0.00671336	standard
4.10646	0.00178212	standard
4.11588	0.0030704	standard
6.14498	0.0427731	standard
6.15902	0.0827594	standard
6.17315	0.042723	standard
6.18416	0.058675	standard
6.1983	0.114508	standard
6.21233	0.0589961	standard
6.3985	0.227243	standard
6.43778	0.163785	standard
6.69448	0.148783	standard
6.71496	0.23547	standard
6.78108	0.124258	standard
6.78601	0.125815	standard
6.80161	0.0778432	standard
6.80644	0.0806327	standard
6.9923	0.223367	standard
6.99722	0.218776	standard
3.7775	1.0	standard
4.03752	0.00280139	standard
4.04506	0.00161125	standard
4.0522	0.00605627	standard
4.06001	0.103346	standard
4.06333	0.104684	standard
4.07105	0.161804	standard
4.0737	0.161434	standard
4.08142	0.104936	standard
4.08474	0.10365	standard
4.09254	0.00610333	standard
4.09961	0.00160212	standard
4.10716	0.00277019	standard
6.15222	0.0405281	standard
6.16353	0.078887	standard
6.17484	0.040805	standard
6.18357	0.052555	standard
6.19492	0.102142	standard
6.20618	0.0524871	standard
6.4019	0.203082	standard
6.43324	0.156176	standard
6.69695	0.14448	standard
6.71332	0.209354	standard
6.78326	0.111744	standard
6.7872	0.111343	standard
6.79963	0.0767559	standard
6.80357	0.0777803	standard
6.99279	0.200835	standard
6.99673	0.199968	standard
3.7775	1.0	standard
4.04335	0.00255382	standard
4.04962	0.00146525	standard
4.05559	0.0055649	standard
4.06205	0.0947838	standard
4.06481	0.0959006	standard
4.07128	0.147	standard
4.07344	0.146949	standard
4.07991	0.0959446	standard
4.08267	0.0947268	standard
4.08918	0.00553002	standard
4.09512	0.00144904	standard
4.10142	0.00252791	standard
6.15699	0.0382561	standard
6.16646	0.0743839	standard
6.17583	0.038652	standard
6.18317	0.04773	standard
6.19259	0.09282	standard
6.20201	0.0474941	standard
6.40416	0.184411	standard
6.43034	0.148098	standard
6.69854	0.138617	standard
6.71223	0.188997	standard
6.78465	0.100567	standard
6.788	0.100398	standard
6.79833	0.0741381	standard
6.80158	0.0742058	standard
6.99314	0.185698	standard
6.99639	0.185698	standard
3.7775	1.0	standard
4.04748	0.00233724	standard
4.05286	0.00133904	standard
4.05797	0.00511249	standard
4.06352	0.087537	standard
4.06589	0.0885714	standard
4.07148	0.133952	standard
4.07326	0.134322	standard
4.07886	0.0883198	standard
4.08123	0.0872464	standard
4.08681	0.00513268	standard
4.09187	0.00133538	standard
4.09724	0.00233024	standard
6.16046	0.0360831	standard
6.16849	0.070482	standard
6.17662	0.036513	standard
6.18287	0.043766	standard
6.19091	0.084976	standard
6.19904	0.0434281	standard
6.40584	0.168816	standard
6.42826	0.139858	standard
6.69963	0.132188	standard
6.71134	0.172488	standard
6.78574	0.0917819	standard
6.78859	0.0917391	standard
6.79744	0.0705398	standard
6.8003	0.0704972	standard
6.99333	0.17071	standard
6.99619	0.170709	standard
3.7775	1.0	standard
4.04914	0.00224356	standard
4.05418	0.0012825	standard
4.05893	0.00488891	standard
4.06411	0.0833567	standard
4.06632	0.0843989	standard
4.07154	0.128587	standard
4.07321	0.128261	standard
4.07842	0.0847146	standard
4.08063	0.0836554	standard
4.08584	0.00486991	standard
4.09059	0.00127425	standard
4.09563	0.00222845	standard
6.16175	0.0348081	standard
6.16928	0.068033	standard
6.17682	0.035255	standard
6.18267	0.041739	standard
6.19021	0.081012	standard
6.19775	0.0413981	standard
6.40654	0.16093	standard
6.42747	0.134999	standard
6.70013	0.128097	standard
6.71104	0.164229	standard
6.78623	0.0877521	standard
6.78879	0.0877402	standard
6.79714	0.0686485	standard
6.7997	0.068586	standard
6.99343	0.163231	standard
6.99609	0.16323	standard
3.7775	1.0	standard
4.05061	0.00217026	standard
4.05532	0.00124	standard
4.05975	0.00475956	standard
4.06461	0.0811446	standard
4.06669	0.0821014	standard
4.07161	0.123187	standard
4.07312	0.123748	standard
4.07806	0.0817915	standard
4.08013	0.0808003	standard
4.08502	0.00474167	standard
4.08944	0.001233	standard
4.09416	0.00215713	standard
6.16294	0.0340221	standard
6.17003	0.0661031	standard
6.17712	0.034485	standard
6.18257	0.040404	standard
6.18962	0.078372	standard
6.19676	0.0400241	standard
6.40713	0.155693	standard
6.42677	0.13204	standard
6.70048	0.124896	standard
6.71074	0.15871	standard
6.78653	0.084552	standard
6.78899	0.0845733	standard
6.79684	0.0671854	standard
6.79931	0.0670977	standard
6.99353	0.158515	standard
6.99599	0.158515	standard
3.7775	1.0	standard
4.05301	0.00201406	standard
4.05721	0.001154	standard
4.06119	0.00443475	standard
4.06548	0.0759147	standard
4.06732	0.0767652	standard
4.07169	0.115254	standard
4.07305	0.115753	standard
4.07743	0.0763747	standard
4.07927	0.0754688	standard
4.08359	0.004457	standard
4.08751	0.00115338	standard
4.09171	0.0020164	standard
6.16492	0.0322501	standard
6.17117	0.063091	standard
6.17752	0.032697	standard
6.18238	0.037651	standard
6.18862	0.072986	standard
6.19497	0.0372551	standard
6.40812	0.144988	standard
6.42558	0.125223	standard
6.70112	0.119909	standard
6.71025	0.147531	standard
6.78722	0.0786659	standard
6.78939	0.0787331	standard
6.79635	0.0641627	standard
6.79851	0.0640389	standard
6.99363	0.148388	standard
6.99579	0.148388	standard
3.7775	1.0	standard
4.05405	0.0019423	standard
4.05801	0.00110902	standard
4.06178	0.00424122	standard
4.06587	0.0726222	standard
4.06762	0.073514	standard
4.07169	0.112423	standard
4.07308	0.112423	standard
4.07715	0.073512	standard
4.0789	0.072623	standard
4.08299	0.00424227	standard
4.08675	0.00110604	standard
4.09072	0.00193441	standard
6.16571	0.0310361	standard
6.17166	0.060736	standard
6.17762	0.031476	standard
6.18228	0.035966	standard
6.18823	0.069725	standard
6.19418	0.0355981	standard
6.40852	0.138498	standard
6.42508	0.120542	standard
6.70142	0.115713	standard
6.71	0.139514	standard
6.78752	0.0750245	standard
6.78959	0.0751098	standard
6.79615	0.0618738	standard
6.79822	0.061737	standard
6.99373	0.141881	standard
6.9958	0.141881	standard
3.7775	1.0	standard
4.05493	0.00187302	standard
4.05869	0.00106702	standard
4.06226	0.00407503	standard
4.06617	0.0695751	standard
4.06783	0.0704556	standard
4.07175	0.107	standard
4.073	0.107222	standard
4.07691	0.0701963	standard
4.07857	0.0694846	standard
4.08238	0.00410316	standard
4.08602	0.00107163	standard
4.08979	0.00185565	standard
6.16651	0.0300941	standard
6.17216	0.058903	standard
6.17781	0.030542	standard
6.18218	0.034663	standard
6.18783	0.067156	standard
6.19348	0.0342831	standard
6.40892	0.13339	standard
6.42459	0.116902	standard
6.70162	0.112453	standard
6.70985	0.13553	standard
6.78772	0.0721808	standard
6.78969	0.0722761	standard
6.79595	0.0601165	standard
6.79792	0.0599745	standard
6.99373	0.136827	standard
6.9957	0.136826	standard
3.7775	1.0	standard
4.05652	0.00178425	standard
4.05996	0.00101123	standard
4.06322	0.00389228	standard
4.06675	0.067191	standard
4.06826	0.0679531	standard
4.07181	0.10304	standard
4.07296	0.10304	standard
4.07651	0.0679522	standard
4.07802	0.0671929	standard
4.08155	0.00389412	standard
4.08482	0.00101033	standard
4.08825	0.00177822	standard
6.1677	0.0291121	standard
6.17285	0.057014	standard
6.17801	0.029556	standard
6.18198	0.033162	standard
6.18714	0.064236	standard
6.19229	0.0327771	standard
6.40961	0.127605	standard
6.42389	0.113177	standard
6.70201	0.109285	standard
6.70945	0.129503	standard
6.78811	0.0686433	standard
6.78999	0.0687668	standard
6.79565	0.0584789	standard
6.79742	0.0583259	standard
6.99383	0.131398	standard
6.9956	0.131398	standard
3.7775	1.0	standard
4.05898	0.00157753	standard
4.06187	0.000899	standard
4.06465	0.00345001	standard
4.06762	0.0592224	standard
4.06889	0.0598931	standard
4.07189	0.0908094	standard
4.07288	0.0908094	standard
4.07588	0.059892	standard
4.07715	0.0592234	standard
4.08012	0.00345101	standard
4.08289	0.000898025	standard
4.08579	0.00157353	standard
6.16968	0.0260051	standard
6.17404	0.050946	standard
6.17841	0.02641	standard
6.18178	0.029112	standard
6.18614	0.056358	standard
6.19051	0.0287511	standard
6.4106	0.111945	standard
6.4227	0.101134	standard
6.70261	0.098216	standard
6.70896	0.113396	standard
6.78881	0.0601343	standard
6.79038	0.060274	standard
6.79515	0.052657	standard
6.79663	0.0524979	standard
6.99392	0.115175	standard
6.9955	0.115175	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Coniferyl-alcohol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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