6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02564
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H15NO2.ClH/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2;/h5-6,12H,3-4,7H2,1-2H3;1H
	Note 1	15,16,17?18,19,20
	Note 2	25?26
	Note 3	21,22?23,24

Sample description:

Compound	Type	Concentration
6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride	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

	15	16	17	18	19	20	21	22	23	24	25	26	27	28
15	3.846	-14.0	-14.0	0	0	0	0	0	0	0	0	0	0	0
16	0	3.846	-14.0	0	0	0	0	0	0	0	0	0	0	0
17	0	0	3.846	0	0	0	0	0	0	0	0	0	0	0
18	0	0	0	3.833	-14.0	-14.0	0	0	0	0	0	0	0	0
19	0	0	0	0	3.833	-14.0	0	0	0	0	0	0	0	0
20	0	0	0	0	0	3.833	0	0	0	0	0	0	0	0
21	0	0	0	0	0	0	3.05	-14.0	6.645	6.645	0	0	0	0
22	0	0	0	0	0	0	0	3.05	6.645	6.645	0	0	0	0
23	0	0	0	0	0	0	0	0	3.495	-14.0	0	0	0	0
24	0	0	0	0	0	0	0	0	0	3.495	0	0	0	0
25	0	0	0	0	0	0	0	0	0	0	6.917	0.5	0	0
26	0	0	0	0	0	0	0	0	0	0	0	6.857	0	0
27	0	0	0	0	0	0	0	0	0	0	0	0	4.299	-14.0
28	0	0	0	0	0	0	0	0	0	0	0	0	0	4.299

Spectra

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

PPM	Amplitude	Peak Type
3.03939	0.0945791	standard
3.05027	0.177265	standard
3.06116	0.100537	standard
3.48423	0.100462	standard
3.49517	0.177163	standard
3.50605	0.0947108	standard
3.83335	0.999661	standard
3.84614	1.0	standard
4.29903	0.327824	standard
6.85724	0.309895	standard
6.91745	0.310155	standard
3.04814	0.0810971	standard
3.17639	0.0934381	standard
3.3697	0.0950511	standard
3.49824	0.0860871	standard
3.83973	1.0	standard
4.29888	0.181177	standard
6.86043	0.194832	standard
6.91415	0.194809	standard
2.94498	0.0363521	standard
3.04501	0.088025	standard
3.14306	0.0818121	standard
3.40253	0.0829193	standard
3.50063	0.0904471	standard
3.60398	0.0419001	standard
3.83974	1.0	standard
4.299	0.193159	standard
6.85817	0.193392	standard
6.91653	0.193349	standard
2.96631	0.0440011	standard
3.04516	0.101811	standard
3.12332	0.0821063	standard
3.42222	0.082877	standard
3.50029	0.103333	standard
3.57978	0.0468021	standard
3.83974	1.0	standard
4.29902	0.211564	standard
6.85767	0.205992	standard
6.91703	0.206183	standard
2.97504	0.0483521	standard
3.04571	0.109632	standard
3.11613	0.084055	standard
3.42931	0.0847824	standard
3.4997	0.110891	standard
3.57065	0.0504881	standard
3.83974	1.0	standard
4.29902	0.22293	standard
6.85757	0.215507	standard
6.91713	0.215568	standard
2.98248	0.0525973	standard
3.04633	0.117168	standard
3.11026	0.086317	standard
3.43516	0.0870483	standard
3.49914	0.118222	standard
3.56311	0.0543031	standard
3.83643	1.0	standard
3.84305	0.999871	standard
4.29902	0.234362	standard
6.85746	0.225566	standard
6.91722	0.225428	standard
3.01675	0.076674	standard
3.04921	0.156122	standard
3.08184	0.0980247	standard
3.4636	0.0982103	standard
3.49621	0.156335	standard
3.52869	0.0770029	standard
3.83358	0.999918	standard
3.8459	1.00005	standard
4.29903	0.29405	standard
6.85724	0.27762	standard
6.91739	0.276957	standard
3.02816	0.0856032	standard
3.04984	0.168232	standard
3.07168	0.100776	standard
3.47377	0.100867	standard
3.49555	0.168411	standard
3.51728	0.0858186	standard
3.8334	1.00018	standard
3.84609	1.0001	standard
4.29903	0.313441	standard
6.8572	0.294391	standard
6.91744	0.296749	standard
3.03379	0.0898303	standard
3.05011	0.173338	standard
3.06649	0.101415	standard
3.479	0.101578	standard
3.49533	0.173282	standard
3.51164	0.0898488	standard
3.83336	1.00005	standard
3.84612	1.00001	standard
4.29903	0.321494	standard
6.85724	0.303672	standard
6.91745	0.304194	standard
3.03716	0.092058	standard
3.0502	0.175708	standard
3.06327	0.101619	standard
3.48212	0.10163	standard
3.49521	0.175772	standard
3.50829	0.0921829	standard
3.83335	1.00001	standard
3.84613	0.999108	standard
4.29903	0.325415	standard
6.85724	0.306451	standard
6.91745	0.306405	standard
3.03939	0.0945633	standard
3.05027	0.177357	standard
3.06116	0.100519	standard
3.48423	0.100434	standard
3.49517	0.17714	standard
3.50605	0.0946848	standard
3.83335	1.0	standard
3.84614	0.999711	standard
4.29903	0.327885	standard
6.85724	0.309969	standard
6.91745	0.310127	standard
3.041	0.0955577	standard
3.05027	0.178009	standard
3.05965	0.100413	standard
3.48574	0.100422	standard
3.49512	0.177908	standard
3.50449	0.0952942	standard
3.83335	0.999748	standard
3.84614	1.0	standard
4.29903	0.329129	standard
6.85719	0.309986	standard
6.9174	0.310153	standard
3.04158	0.0969533	standard
3.05032	0.178	standard
3.05906	0.0993831	standard
3.48638	0.0995064	standard
3.49512	0.177924	standard
3.50381	0.0971413	standard
3.83335	1.0	standard
3.84614	0.998756	standard
4.29903	0.328871	standard
6.85724	0.312861	standard
6.9174	0.307683	standard
3.04217	0.0974735	standard
3.05032	0.178659	standard
3.05852	0.0989117	standard
3.48692	0.0989206	standard
3.49509	0.178571	standard
3.50327	0.0975128	standard
3.83335	0.999378	standard
3.84614	1.0	standard
4.29903	0.330129	standard
6.85724	0.312314	standard
6.91745	0.311722	standard
3.0431	0.0979333	standard
3.05032	0.179024	standard
3.05765	0.0989192	standard
3.48785	0.0993008	standard
3.49507	0.179131	standard
3.50234	0.0976694	standard
3.83335	0.999589	standard
3.84614	1.0	standard
4.29903	0.330851	standard
6.85724	0.308669	standard
6.91745	0.308316	standard
3.04349	0.0980986	standard
3.05032	0.179149	standard
3.05726	0.0989933	standard
3.48819	0.0990591	standard
3.49507	0.17916	standard
3.50195	0.0977948	standard
3.83335	0.999404	standard
3.84614	1.0	standard
4.29903	0.330985	standard
6.85724	0.306534	standard
6.91745	0.306137	standard
3.04378	0.0978929	standard
3.05032	0.179132	standard
3.05686	0.0990974	standard
3.48853	0.0991114	standard
3.49507	0.179144	standard
3.50161	0.0979087	standard
3.83335	0.99867	standard
3.84614	1.0	standard
4.29903	0.331036	standard
6.85719	0.311529	standard
6.9174	0.311126	standard
3.04534	0.0987381	standard
3.05037	0.179733	standard
3.0554	0.0987381	standard
3.48999	0.0984971	standard
3.49507	0.17957	standard
3.50005	0.0990102	standard
3.83335	1.0	standard
3.84614	0.999014	standard
4.29903	0.331888	standard
6.85724	0.310606	standard
6.91745	0.310833	standard

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Guided Ideographic Spin System Model Optimization

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Web Services:

Simulation: simulation_1

External links:

6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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