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Details
This molecule with other stereoconfigurations:
User input (2D)
Corina generated (3D)
General
acd_lotusv7/
hose_lotusv7/
Spectral Data
Additional Data
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Molecule
20040790
Chemical name(s)
4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenol
Double bond configurations specified for the bond from: 6 to 8
Chemical formula
C
11
H
14
O
4
Molecular weight
210.226
Number of double bond equivalents (DBEs)
5.0
Number of all rings, size of smallest set of smallest rings
1, 1
Canonical name(s)
Oc1c(OC)cc(C=CCO)cc1OC
(SMILES)
C([H])([H])([H])OC1=C([H])C(=C... (truncated)
(chiral SMILES)
InChI=1S/C11H14O4/c1-14-9-6-8(... (truncated)
(INChI)
LZFOPEXOUVTGJS-ONEGZZNKSA-N (InChI Key)
InChI=1/C11H14O4/c1-14-9-6-8(4... (truncated)
(InChI with fixed H layer)
CAS-Number
Additional information
wikidata
;
wikidata
;
ChEBI
;
Links from Unichem:
ChEMBL;KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;eMolecules;EPA (Environmental Protection Agency) CompTox Dashboard;MolPort;Brenda;Rhea;Metabolights;Human Metabolome Database (HMDB);PubChe... (truncated)
Molecule keywords
DOI
10.18716/nmrshiftdb2/20040790
13C Spectrum
20089201 Rating: 10
Type
13C
Measurement conditions
Temperature [K]
Unreported
Solvent
Unreported
Field Strength [MHz]
Unreported
Assignment Method
Unreported
Literature
Additional comments
7458.MOL.2; Multiplicities generated automatically from H count
Additional information
Spectrum categories
ocmainz inhouse-2
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