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Spectral Data

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Molecule	10016515
Chemical name(s)	phenanthrene
Chemical formula	C₁₄H₁₀
Molecular weight	178.229
Number of double bond equivalents (DBEs)	10.0
Number of all rings, size of smallest set of smallest rings	6, 3
Canonical name(s)	c1ccc2c(c1)ccc3ccccc32 (SMILES) phenanthrene (IUPAC from ACD/Name) phenanthrene (Index from ACD/Name) InChI=1S/C14H10/c1-3-7-13-11(5... (truncated) (INChI) YNPNZTXNASCQKK-UHFFFAOYSA-N (InChI Key) InChI=1/C14H10/c1-3-7-13-11(5-... (truncated) (InChI with fixed H layer)
CAS-Number	85-01-8
Additional information	ChEBI; Links from Unichem: PDBe (Protein Data Bank Europe);KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;eMolecules;Brenda;FDA/USP Substance Registration System (SRS);PubChem Compounds;Nikkaji;BindingDB;IBM strategic IP... (truncated)
Molecule keywords
13C Spectrum	10038554 Rating: 10
Type	13C
Measurement conditions
Temperature [K]	Unreported
Solvent	Unreported
Field Strength [MHz]	Unreported
Assignment Method	Unreported
Literature	S. Berger; S. Braun; H.-O. Kalinowski: 13-C-NMR-Spektroskopie, New York: Thieme Verlag 1984.
Additional comments	871.MOL; Multiplicities generated automatically from H count
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Spectrum categories