4-Methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03351
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H10N2O/c1-12-4-5-13-10-6-8(7-11)2-3-9(10)12/h2-3,6H,4-5H2,1H3
	Note 1	None

Sample description:

Compound	Type	Concentration
4-Methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile	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	23
14	2.96	-14.0	-14.0	0	0	0	0	0	0	0
15	0	2.96	-14.0	0	0	0	0	0	0	0
16	0	0	2.96	0	0	0	0	0	0	0
17	0	0	0	7.283	9.098	0	0	0	0	2.024
18	0	0	0	0	6.803	0	0	0	0	0
19	0	0	0	0	0	3.416	-14.0	4.673	4.673	0
20	0	0	0	0	0	0	3.416	4.673	4.673	0
21	0	0	0	0	0	0	0	4.274	-14.0	0
22	0	0	0	0	0	0	0	0	4.274	0
23	0	0	0	0	0	0	0	0	0	7.096

Spectra

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

PPM	Amplitude	Peak Type
2.96021	1.0	standard
3.40854	0.202491	standard
3.41617	0.363764	standard
3.4238	0.202489	standard
4.266	0.202149	standard
4.27368	0.364202	standard
4.28126	0.202907	standard
6.79495	0.244918	standard
6.81012	0.260475	standard
7.09454	0.300456	standard
7.09762	0.300457	standard
7.27437	0.15744	standard
7.27745	0.158695	standard
7.28953	0.149465	standard
7.29262	0.148124	standard
2.96022	1.0	standard
3.2968	0.170074	standard
3.40931	0.348489	standard
3.52198	0.249442	standard
4.16785	0.246073	standard
4.28043	0.342462	standard
4.39251	0.158718	standard
6.66524	0.145648	standard
6.88898	0.353118	standard
7.11545	0.41031	standard
7.17579	0.325608	standard
7.40176	0.10516	standard
7.44457	0.0848001	standard
2.96021	1.0	standard
3.33731	0.176929	standard
3.4129	0.357376	standard
3.48882	0.233401	standard
4.20095	0.231526	standard
4.27691	0.354136	standard
4.35247	0.172924	standard
6.71576	0.17758	standard
6.86618	0.32742	standard
7.08093	0.272145	standard
7.10991	0.351626	standard
7.20572	0.240754	standard
7.23493	0.177893	standard
7.35635	0.121841	standard
7.38617	0.102299	standard
2.96021	1.0	standard
3.35743	0.182389	standard
3.4143	0.35998	standard
3.4714	0.225414	standard
4.21839	0.224325	standard
4.2755	0.358679	standard
4.3324	0.180255	standard
6.73939	0.195839	standard
6.85257	0.309206	standard
7.08434	0.277004	standard
7.10685	0.332766	standard
7.2226	0.213164	standard
7.24504	0.173056	standard
7.33582	0.130427	standard
7.3585	0.112805	standard
2.96021	1.0	standard
3.36407	0.184212	standard
3.4147	0.360706	standard
3.46551	0.222685	standard
4.22428	0.221748	standard
4.27513	0.359382	standard
4.32577	0.182722	standard
6.74707	0.201261	standard
6.84771	0.304859	standard
7.08567	0.278959	standard
7.10574	0.329522	standard
7.2285	0.20397	standard
7.24874	0.170195	standard
7.3293	0.132561	standard
7.34948	0.116158	standard
2.96021	1.0	standard
3.36942	0.185984	standard
3.41498	0.361277	standard
3.46075	0.220687	standard
4.22906	0.219925	standard
4.27485	0.360443	standard
4.32048	0.184694	standard
6.75302	0.207707	standard
6.84369	0.298858	standard
7.08664	0.281945	standard
7.10485	0.325186	standard
7.23353	0.197546	standard
7.25171	0.168778	standard
7.32418	0.134498	standard
7.3424	0.118972	standard
2.96021	1.0	standard
3.39301	0.196748	standard
3.41588	0.364133	standard
3.43883	0.208388	standard
4.25103	0.208106	standard
4.27395	0.363336	standard
4.29679	0.196507	standard
6.77884	0.229662	standard
6.82425	0.276078	standard
7.09137	0.290319	standard
7.1006	0.311578	standard
7.25715	0.173316	standard
7.2664	0.161872	standard
7.30265	0.14471	standard
7.3119	0.134609	standard
2.96021	1.0	standard
3.40081	0.201384	standard
3.41607	0.363852	standard
3.43133	0.203815	standard
4.25852	0.203669	standard
4.27378	0.363862	standard
4.28904	0.201223	standard
6.78702	0.237235	standard
6.81726	0.268275	standard
7.09293	0.293546	standard
7.09909	0.307657	standard
7.26566	0.166123	standard
7.27183	0.159417	standard
7.296	0.147954	standard
7.30216	0.140386	standard
2.96021	1.0	standard
3.4047	0.202625	standard
3.41612	0.363961	standard
3.42759	0.202451	standard
4.26226	0.202616	standard
4.27368	0.364448	standard
4.28516	0.202448	standard
6.79099	0.241114	standard
6.81369	0.264427	standard
7.09373	0.295284	standard
7.09835	0.305855	standard
7.26997	0.162711	standard
7.27459	0.158193	standard
7.29266	0.149589	standard
7.29729	0.143421	standard
2.96021	1.0	standard
3.40698	0.202624	standard
3.41612	0.363675	standard
3.42536	0.201995	standard
4.26455	0.202628	standard
4.27368	0.36394	standard
4.28282	0.20263	standard
6.79337	0.243367	standard
6.81151	0.262022	standard
7.09418	0.295783	standard
7.0979	0.304253	standard
7.2726	0.160399	standard
7.27633	0.15712	standard
7.29085	0.151257	standard
7.29445	0.146071	standard
2.96021	1.0	standard
3.40854	0.202537	standard
3.41617	0.3643	standard
3.4238	0.202535	standard
4.266	0.20215	standard
4.27368	0.364278	standard
4.28126	0.202908	standard
6.79495	0.244979	standard
6.81012	0.260541	standard
7.09454	0.300532	standard
7.09762	0.300533	standard
7.27437	0.15748	standard
7.27745	0.158735	standard
7.28953	0.149503	standard
7.29262	0.148162	standard
2.96021	1.0	standard
3.40966	0.202966	standard
3.41617	0.364698	standard
3.42273	0.202433	standard
4.26712	0.202915	standard
4.27363	0.364353	standard
4.2802	0.202383	standard
6.79604	0.24616	standard
6.80903	0.259503	standard
7.09472	0.301032	standard
7.09734	0.301032	standard
7.27564	0.157079	standard
7.27826	0.158334	standard
7.28862	0.150406	standard
7.29125	0.149079	standard
2.96021	1.0	standard
3.41009	0.202757	standard
3.41617	0.363807	standard
3.42229	0.202385	standard
4.26751	0.202371	standard
4.27363	0.363935	standard
4.27976	0.202371	standard
6.79649	0.246118	standard
6.80864	0.258906	standard
7.09481	0.30108	standard
7.09725	0.30108	standard
7.27612	0.155211	standard
7.27868	0.15652	standard
7.28832	0.150682	standard
7.29076	0.149363	standard
2.96021	1.0	standard
3.41048	0.202885	standard
3.41617	0.364421	standard
3.4219	0.202493	standard
4.2679	0.20237	standard
4.27363	0.363403	standard
4.27937	0.20237	standard
6.79684	0.246829	standard
6.80824	0.258499	standard
7.09491	0.302166	standard
7.09715	0.302166	standard
7.27662	0.157146	standard
7.27887	0.158365	standard
7.28802	0.151398	standard
7.29027	0.150118	standard
2.96021	1.0	standard
3.41112	0.203035	standard
3.41617	0.364399	standard
3.42132	0.201907	standard
4.26853	0.202306	standard
4.27363	0.364415	standard
4.27874	0.202306	standard
6.79753	0.247656	standard
6.80765	0.258036	standard
7.09499	0.299356	standard
7.09708	0.299356	standard
7.2774	0.157361	standard
7.27937	0.158603	standard
7.2874	0.150513	standard
7.28949	0.149142	standard
2.96021	1.0	standard
3.41141	0.203362	standard
3.41617	0.364263	standard
3.42103	0.202145	standard
4.26882	0.202615	standard
4.27363	0.364721	standard
4.27844	0.202628	standard
6.79783	0.252845	standard
6.80735	0.252846	standard
7.09509	0.302532	standard
7.09697	0.302533	standard
7.27769	0.153834	standard
7.27958	0.155113	standard
7.2872	0.153131	standard
7.2892	0.151775	standard
2.96021	1.0	standard
3.4116	0.202789	standard
3.41617	0.364347	standard
3.42079	0.201975	standard
4.26907	0.202833	standard
4.27363	0.364858	standard
4.2782	0.202845	standard
6.79803	0.252851	standard
6.80715	0.252851	standard
7.09518	0.302369	standard
7.09698	0.302369	standard
7.27799	0.153761	standard
7.27978	0.155053	standard
7.28699	0.152986	standard
7.28891	0.151611	standard
2.96021	1.0	standard
3.41267	0.202958	standard
3.41617	0.363741	standard
3.41977	0.201348	standard
4.27014	0.203093	standard
4.27363	0.364788	standard
4.27713	0.203097	standard
6.79912	0.252847	standard
6.80606	0.252847	standard
7.09535	0.298808	standard
7.09681	0.298808	standard
7.27915	0.151908	standard
7.2806	0.153234	standard
7.28618	0.153234	standard
7.28764	0.151908	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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