(4-hydroxy-3,5-diisopropylphenyl)mercury(II) chloride (propofol p-chloromercurate). 199Hg NMR

DOI: 10.14469/hpc/2635 Metadata

Created: 2017-06-03 07:01

Author: Henry Rzepa

Funding Body: Universidade Nova De Lisboa

Grant: SPECTROSCOPIC STUDIES ON NATURAL PRODUCTS -- 20/05/04 UNDL

Computed and measured NMR data for propofol p-chloromercurate

Files

FilenameSizeTypeDescription
cml.cml 2KB chemical/x-cml Molecular information in XML format.
gaussian.log 1MB chemical/x-gaussian-log Output from a Gaussian calculation
input.gjf 9KB chemical/x-gaussian-input Input for a Gaussian calculation
checkpoint.fchk 17MB chemical/x-gaussian-checkpoint Formatted checkpoint file from a Gaussian calculation
Hg.cdxml 5KB chemical/x-cdxml Chemdraw connection table
Hg.mnova 333KB chemical/x-mnova NMR data in MestreNova format
Hg.mnpub 0 chemical/x-mnpub Mestrenova signature file for Hg.mnova
Hg.zip 147KB application/zip NMR data in Bruker instrumental format
Hg.mnpub 0 chemical/x-mnpub Mestrenova signature file for Hg.zip
Hg.dx 706KB chemical/x-jcamp-dx NMR Data in JCAMP-DX format

Member of

DOIDescription
10.14469/hpc/1975 199Hg NMR chemical shifts: a comparison between calculated and measured values

Metadata

KeyValue
inchi InChI=1S/C8H9O.ClH.Hg/c1-6-4-3-5-7(2)8(6)9;;/h4-5,9H,1-2H3;1H;/q;;+1/p-1
inchi InChI=1S/C12H17O.ClH.Hg/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;;/h6-9,13H,1-4H3;1H;/q;;+1/p-1
inchikey XZYDALXOGPZGNV-UHFFFAOYSA-M
inchikey FQUDEUMEGGIBAC-UHFFFAOYSA-M

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