N-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethyl)-N-methylamine

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01696
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H11NO2S/c1-9-4-7-8-6(5-12-7)10-2-3-11-8/h5,9H,2-4H2,1H3
	Note 1	None

Sample description:

Compound	Type	Concentration
N-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethyl)-N-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

	13	14	15	16	17	18	19	20	21	22
13	2.697	-14.0	-14.0	0	0	0	0	0	0	0
14	0	2.697	-14.0	0	0	0	0	0	0	0
15	0	0	2.697	0	0	0	0	0	0	0
16	0	0	0	4.305	-14.0	5.837	5.758	0	0	0
17	0	0	0	0	4.305	6.619	6.537	0	0	0
18	0	0	0	0	0	4.267	-14.0	0	0	0
19	0	0	0	0	0	0	4.267	0	0	0
20	0	0	0	0	0	0	0	4.256	-14.0	0
21	0	0	0	0	0	0	0	0	4.256	0
22	0	0	0	0	0	0	0	0	0	6.617

Spectra

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

PPM	Amplitude	Peak Type
2.69727	1.0	standard
4.2565	0.740925	standard
4.26681	0.255105	standard
4.2759	0.232774	standard
4.29636	0.22859	standard
4.30536	0.238607	standard
4.31505	0.0780369	standard
4.31777	0.0657881	standard
6.61751	0.333334	standard
2.69727	0.667622	standard
4.28092	1.0	standard
6.61751	0.222617	standard
2.69727	0.792388	standard
4.28435	1.0	standard
6.61751	0.263183	standard
2.69727	0.905766	standard
4.25907	0.861285	standard
4.28537	1.0	standard
6.61751	0.299483	standard
2.69727	0.960356	standard
4.25828	0.869091	standard
4.28559	1.00001	standard
6.61751	0.319791	standard
2.69727	1.0	standard
4.25779	0.870443	standard
4.28577	0.986585	standard
4.40967	0.0153391	standard
6.61751	0.333274	standard
2.69727	1.0	standard
4.22068	0.035153	standard
4.25662	0.734542	standard
4.26657	0.412148	standard
4.28409	0.555169	standard
4.28758	0.549946	standard
4.30435	0.30188	standard
4.33178	0.0520733	standard
4.35278	0.024646	standard
6.61751	0.330057	standard
2.69727	1.0	standard
4.23879	0.0551562	standard
4.25649	0.710013	standard
4.2667	0.319785	standard
4.2807	0.351146	standard
4.2913	0.348013	standard
4.30527	0.264046	standard
4.32316	0.077492	standard
4.33452	0.0351135	standard
6.61751	0.329191	standard
2.69727	1.0	standard
4.25651	0.738847	standard
4.26668	0.275322	standard
4.27905	0.271121	standard
4.29316	0.272466	standard
4.30537	0.246647	standard
4.31476	0.0755646	standard
4.31917	0.0702851	standard
4.32585	0.0458933	standard
6.61751	0.333299	standard
2.69727	1.0	standard
4.25644	0.733281	standard
4.26675	0.256024	standard
4.27709	0.250896	standard
4.29517	0.244767	standard
4.30537	0.239697	standard
4.31071	0.0954298	standard
4.31673	0.0726703	standard
4.32099	0.0556576	standard
6.61751	0.33329	standard
2.69727	1.0	standard
4.2565	0.739681	standard
4.26681	0.254686	standard
4.2759	0.232413	standard
4.29636	0.22826	standard
4.30536	0.238219	standard
4.31505	0.0779109	standard
4.31777	0.0656821	standard
6.61751	0.332055	standard
2.69727	1.0	standard
4.25648	0.741308	standard
4.26683	0.255839	standard
4.27476	0.226586	standard
4.2975	0.223194	standard
4.30536	0.24607	standard
4.31372	0.0837404	standard
4.31552	0.0747248	standard
6.61751	0.333333	standard
2.69727	1.0	standard
4.25652	0.726335	standard
4.26683	0.258138	standard
4.27437	0.215805	standard
4.29787	0.218306	standard
4.30536	0.249629	standard
4.31326	0.0867132	standard
4.31466	0.079267	standard
6.61751	0.333333	standard
2.69727	1.0	standard
4.2565	0.705215	standard
4.26683	0.261058	standard
4.27393	0.218008	standard
4.29833	0.215079	standard
4.30536	0.249871	standard
4.31278	0.0893786	standard
6.61751	0.333333	standard
2.69727	1.0	standard
4.25648	0.685205	standard
4.26678	0.269498	standard
4.27327	0.208069	standard
4.29896	0.21187	standard
4.30536	0.259949	standard
4.31205	0.0961842	standard
6.61751	0.333333	standard
2.69727	1.0	standard
4.25648	0.68052	standard
4.26678	0.275258	standard
4.27301	0.207526	standard
4.29925	0.205255	standard
4.30538	0.261467	standard
4.31181	0.100776	standard
6.61751	0.332333	standard
2.69727	1.0	standard
4.25648	0.67839	standard
4.26	0.145968	standard
4.26678	0.274867	standard
4.27275	0.208154	standard
4.29951	0.206101	standard
4.30536	0.265887	standard
4.31137	0.100624	standard
6.61751	0.333324	standard
2.69727	1.0	standard
4.25648	0.671763	standard
4.2621	0.129771	standard
4.26686	0.300167	standard
4.2715	0.203404	standard
4.30066	0.201578	standard
4.30534	0.285531	standard
4.3101	0.122638	standard
6.61751	0.33316	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

N-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethyl)-N-methylamine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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