Nortanshinone - ≥99% , CAS No.97399-70-7

CAS: 97399-70-7 Cat. No.: N1007597 PubChem CID: 10062187

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

仕様と純度

≥99%

保管条件

Room temperature

純度

≥99%

名前と識別子

カノニカル・スマイル

CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4=O

IUPAC Name

1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6,10,11-trione

InChIKey

YUFZXVOYNSJPSJ-UHFFFAOYSA-N

INCHI

1S/C17H12O4/c1-8-7-21-17-11-6-5-9-10(3-2-4-12(9)18)14(11)16(20)15(19)13(8)17/h5-7H,2-4H2,1H3

異性体SMILES

CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4=O

PubChem CID

10062187

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Prenol lipids
      • Subclass Diterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Tanshinones, isotanshinones, and derivatives
• Alternative Parents: Phenanthrenes and derivatives Naphthofurans Tetralins Naphthalenes O-quinones Aryl alkyl ketones Heteroaromatic compounds Furans Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tanshinone skeleton - Phenanthrene - Naphthofuran - Naphthalene - Tetralin - O-quinone - Quinone - Aryl ketone - Aryl alkyl ketone - Benzenoid - Heteroaromatic compound - Furan - Ketone - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as tanshinones, isotanshinones, and derivatives. These are a group of abietane-type norditerpenoid quinones.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

化学的性質と物理的性質

• 分子量: 280.270 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 280.074 Da
• Monoisotopic Mass: 280.074 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 511.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1