[3-(2-Furyl)phenyl]methylamine

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01942
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H11NO/c12-8-9-3-1-4-10(7-9)11-5-2-6-13-11/h1-7H,8,12H2
	Note 1	None

Sample description:

Compound	Type	Concentration
[3-(2-Furyl)phenyl]methylamine	Solute	75uM
DSS	Reference	15uM
bis-Tris-d19	Buffer	11mM
NaCl	.	150mM
NaN3	.	0.04%.
Na Formate	.	200uM

Show/Hide Spin System Matrix

Spin System Matrix

	14	15	16	17	18	19	20	21	22
14	7.527	0	8.035	8.035	0	0	0	0	0
15	0	6.611	0	0	3.72	1.77	0	0	0
16	0	0	7.378	1.5	0	0	1.484	0	0
17	0	0	0	7.793	0	0	1.484	0	0
18	0	0	0	0	6.898	1.017	0	0	0
19	0	0	0	0	0	7.629	0	0	0
20	0	0	0	0	0	0	7.802	0	0
21	0	0	0	0	0	0	0	4.225	-14.0
22	0	0	0	0	0	0	0	0	4.225

Spectra

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

PPM	Amplitude	Peak Type
4.22493	1.0	standard
6.60718	0.168306	standard
6.60976	0.187549	standard
6.61305	0.191483	standard
6.61576	0.172342	standard
6.89523	0.221372	standard
6.90086	0.213648	standard
7.37123	0.15354	standard
7.38461	0.182148	standard
7.51398	0.126306	standard
7.52711	0.232855	standard
7.54031	0.116508	standard
7.62891	0.308527	standard
7.78628	0.181633	standard
7.80168	0.468579	standard
4.22493	1.0	standard
6.54085	0.128232	standard
6.5819	0.158182	standard
6.63038	0.228381	standard
6.66893	0.229412	standard
6.86354	0.27941	standard
6.94467	0.167823	standard
7.37003	0.282974	standard
7.46272	0.2824	standard
7.54531	0.406312	standard
7.62777	0.416206	standard
7.72173	0.371023	standard
7.7989	0.516625	standard
7.93911	0.0653181	standard
4.22493	1.0	standard
6.56543	0.14041	standard
6.59276	0.1679	standard
6.62518	0.215335	standard
6.65139	0.207833	standard
6.87319	0.258477	standard
6.92828	0.180656	standard
7.31449	0.061267	standard
7.41173	0.343848	standard
7.53699	0.28992	standard
7.63084	0.35795	standard
7.74015	0.244792	standard
7.79759	0.430838	standard
4.22493	1.0	standard
6.5774	0.146359	standard
6.59788	0.172327	standard
6.6222	0.20779	standard
6.64205	0.196637	standard
6.87829	0.246615	standard
6.92021	0.189201	standard
7.31682	0.0704282	standard
7.3311	0.0664813	standard
7.41452	0.252811	standard
7.43353	0.306924	standard
7.48454	0.0662891	standard
7.53369	0.25584	standard
7.63068	0.413673	standard
7.75271	0.233383	standard
7.80075	0.392417	standard
4.22493	1.0	standard
6.5813	0.149993	standard
6.59953	0.172414	standard
6.62123	0.20762	standard
6.6387	0.19396	standard
6.88032	0.241929	standard
6.91781	0.191982	standard
7.32314	0.0778941	standard
7.33616	0.0695911	standard
7.4091	0.236643	standard
7.42717	0.207657	standard
7.44314	0.205872	standard
7.49238	0.0581291	standard
7.53261	0.248986	standard
7.62394	0.393985	standard
7.75637	0.23097	standard
7.80116	0.384642	standard
4.22493	1.0	standard
6.58447	0.152303	standard
6.60081	0.17441	standard
6.62032	0.205598	standard
6.63615	0.189401	standard
6.88194	0.240408	standard
6.91572	0.194594	standard
7.3289	0.0846973	standard
7.40696	0.231758	standard
7.45184	0.172413	standard
7.49902	0.0534782	standard
7.53176	0.244765	standard
7.62657	0.339167	standard
7.75923	0.227547	standard
7.80144	0.380396	standard
4.22493	1.0	standard
6.59829	0.160845	standard
6.60638	0.181885	standard
6.61611	0.197513	standard
6.62408	0.179403	standard
6.88972	0.228879	standard
6.90666	0.20434	standard
7.35548	0.123754	standard
7.39547	0.208952	standard
7.48768	0.133351	standard
7.52847	0.230274	standard
7.56878	0.112129	standard
7.62885	0.305423	standard
7.77432	0.205206	standard
7.78083	0.17669	standard
7.80233	0.390728	standard
4.22493	1.0	standard
6.60266	0.163127	standard
6.60813	0.184102	standard
6.61456	0.194454	standard
6.61998	0.175463	standard
6.89243	0.224843	standard
6.9038	0.20939	standard
7.36367	0.13869	standard
7.39035	0.195561	standard
7.50039	0.122927	standard
7.5277	0.219592	standard
7.55477	0.108219	standard
7.629	0.304586	standard
7.78006	0.193822	standard
7.80234	0.454804	standard
4.22493	1.0	standard
6.6049	0.164653	standard
6.609	0.185207	standard
6.61386	0.193	standard
6.61792	0.173916	standard
6.89385	0.22139	standard
6.90231	0.209907	standard
7.36752	0.146363	standard
7.38758	0.188334	standard
7.50712	0.113467	standard
7.52739	0.208774	standard
7.5476	0.102764	standard
7.62901	0.30438	standard
7.78309	0.187768	standard
7.80147	0.480599	standard
4.22493	1.0	standard
6.60621	0.165648	standard
6.60949	0.186263	standard
6.61335	0.192482	standard
6.61661	0.173057	standard
6.89459	0.223339	standard
6.90149	0.213957	standard
7.36981	0.150658	standard
7.3858	0.184979	standard
7.51148	0.118127	standard
7.52719	0.216339	standard
7.543	0.10703	standard
7.62891	0.301276	standard
7.78501	0.18453	standard
7.80227	0.481295	standard
4.22493	1.0	standard
6.60718	0.168307	standard
6.60976	0.18755	standard
6.61305	0.191485	standard
6.61576	0.172344	standard
6.89523	0.221374	standard
6.90086	0.21365	standard
7.37123	0.153541	standard
7.38461	0.18215	standard
7.51398	0.126305	standard
7.52711	0.232854	standard
7.54031	0.116508	standard
7.62891	0.308529	standard
7.78628	0.181635	standard
7.80168	0.468584	standard
4.22493	1.0	standard
6.6077	0.168626	standard
6.61007	0.188817	standard
6.61286	0.190324	standard
6.61509	0.171116	standard
6.89563	0.214705	standard
6.90048	0.214705	standard
7.37227	0.155277	standard
7.3837	0.179594	standard
7.51579	0.129593	standard
7.52711	0.243904	standard
7.5385	0.120881	standard
7.62891	0.308172	standard
7.7872	0.179146	standard
7.8004	0.407648	standard
7.80153	0.399256	standard
4.22493	1.0	standard
6.60799	0.169334	standard
6.61017	0.189365	standard
6.61274	0.189365	standard
6.61492	0.169335	standard
6.89573	0.220458	standard
6.90038	0.220457	standard
7.37266	0.156239	standard
7.38336	0.178647	standard
7.51653	0.130686	standard
7.52713	0.246542	standard
7.53775	0.122619	standard
7.62891	0.3027	standard
7.78755	0.178643	standard
7.80017	0.385157	standard
7.80175	0.375161	standard
4.22493	1.0	standard
6.60817	0.168074	standard
6.61028	0.189045	standard
6.61263	0.189045	standard
6.61474	0.168074	standard
6.89586	0.222059	standard
6.90012	0.215962	standard
7.37302	0.156433	standard
7.38307	0.178767	standard
7.51713	0.130843	standard
7.52711	0.248449	standard
7.53706	0.123342	standard
7.62891	0.297987	standard
7.78789	0.178421	standard
7.80013	0.350527	standard
7.80185	0.359678	standard
4.22493	1.0	standard
6.60855	0.169046	standard
6.61036	0.188517	standard
6.61255	0.188517	standard
6.61436	0.169046	standard
6.89611	0.218949	standard
6.9	0.218949	standard
7.3736	0.158831	standard
7.38251	0.177878	standard
7.51817	0.131503	standard
7.52704	0.250624	standard
7.53592	0.124799	standard
7.62891	0.303455	standard
7.78843	0.17556	standard
7.79743	0.198429	standard
7.80055	0.294297	standard
7.80187	0.344835	standard
4.22493	1.0	standard
6.60874	0.169411	standard
6.61047	0.190506	standard
6.61244	0.190507	standard
6.61417	0.169411	standard
6.89625	0.214822	standard
6.89986	0.214822	standard
7.37391	0.158189	standard
7.38233	0.176057	standard
7.51867	0.131505	standard
7.52707	0.25165	standard
7.53552	0.125127	standard
7.62891	0.301893	standard
7.78863	0.175323	standard
7.79716	0.191076	standard
7.80188	0.342658	standard
4.22493	1.0	standard
6.60883	0.169017	standard
6.61046	0.18815	standard
6.61245	0.18815	standard
6.61408	0.169018	standard
6.8964	0.211419	standard
6.89975	0.218833	standard
7.37411	0.159276	standard
7.38213	0.176362	standard
7.51906	0.131444	standard
7.52707	0.251947	standard
7.53507	0.125742	standard
7.62891	0.301046	standard
7.78888	0.175584	standard
7.79693	0.18621	standard
7.79823	0.172131	standard
7.80189	0.340087	standard
4.22493	1.0	standard
6.60951	0.173208	standard
6.61064	0.189966	standard
6.61227	0.189966	standard
6.6134	0.173209	standard
6.89674	0.215742	standard
6.89937	0.215743	standard
7.37511	0.161593	standard
7.38123	0.174835	standard
7.5209	0.132971	standard
7.52704	0.25339	standard
7.53319	0.125521	standard
7.62891	0.300407	standard
7.78982	0.172417	standard
7.79598	0.176165	standard
7.80188	0.333041	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

[3-(2-Furyl)phenyl]methylamine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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