DOI: 10.14469/hpc/11534 Metadata

Created: 2022-10-25 11:38

Last modified: 2024-06-25 17:23

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Primary NMR data for Compound 17.

Files

Filename	Size	Type	Description
17-hmbc.zip	2MB	application/zip	Bruker primary data archive
17-hmbc.mnpub	0	chemical/x-mnpub	Mestrenova signature file for 17-hmbc.zip
17-hmbc.mnova	1MB	chemical/x-mnova	Mnova data archive
17-hmbc.mnpub	0	chemical/x-mnpub	Mestrenova signature file for 17-hmbc.mnova
17-hmbc.jdx	753KB	chemical/x-jcamp-dx	JCAMP-DX spectrum
17-hmbc.pdf	20KB	application/pdf	Spectrum as PDF
17.png	30KB	image/png	Image structure representation
17.cdxml	20KB	chemical/x-cdxml	Chemdraw connection table
18.mol	2KB	chemical/x-mdl-molfile	MDL Molfile connection table Deprecated
17.cdxml	19KB	chemical/x-cdxml	Chemdraw connection table V2
17.png	43KB	image/png	Image structure representation V2
17.mol	5KB	chemical/x-mdl-molfile	MDL Molfile connection table V2

Member of collection / collaboration

DOI	Description
10.14469/hpc/11528	NMR Data for Compound 17.

Subject Keywords

Keyword	Value
inchi	InChI=1S/2C18H16N2O3.2C2H6O.Mg/c2*1-23-15-9-7-13(8-10-15)12-20-18(22)16(11-19-20)17(21)14-5-3-2-4-6-14;2*1-2-3;/h2*2-11,22H,12H2,1H3;2*3H,2H2,1H3;/q;;;;+2/p-2
inchi	InChI=1S/C10H15NO.CH4.Mg.H3N.2H2O/c1-11(2)8-9-4-6-10(12-3)7-5-9;;;;;/h4-7H,8H2,1-3H3;1H4;;1H3;2*1H2
inchi	InChI=1S/2C6H8N2O3.2C2H6O.Mg/c2*1-2-11-6(10)4-3-7-8-5(4)9;2*1-2-3;/h2*3H,2H2,1H3,(H2,7,8,9);2*3H,2H2,1H3;/q;;;;+2/p-2
inchikey	RZJUIECYXQVFPY-UHFFFAOYSA-L
inchikey	VHSWAKOPFLHREY-UHFFFAOYSA-L
inchikey	RZJUIECYXQVFPY-UHFFFAOYSA-L
inchikey	WLPBLMMJLHVYBH-UHFFFAOYSA-N
NMR_Expt	HSQC
NMR_Nucleus1	1H
NMR_Nucleus2	13C
SMILES	[H]O(CC)[Mg]12(OC3=C(C(C4=CC=CC=C4)=O1)C=NN3CC5=CC=C(OC)C=C5)(OC6=C(C(C7=CC=CC=C7)=O2)C=NN6CC8=CC=C(OC)C=C8)O([H])CC

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