Chem
J-GLOBAL ID：200907076755782404   Nikkaji number：J13.796K

3-Oxovobasan-17-oic acid methyl ester

3-オキソボバサン-17-酸メチル
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C21H24N2O3
Molecular formula furigana： C21-H24-N2-O3
Molecular weight： 352.434
InChI： InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-/t14-,17-,19-/m0/s1
InChI key： TYPMTMPLTVSOBU-XJHWFDBESA-N
SMILES： COC(=O)[C@@H]1[C@@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1/C(=C\C)/CN2C
Systematic name  (3)：
  • 3-オキソボバサン-17-酸メチル
  • メチル (1S,14R,15E,18S)-15-エチリデン-17-メチル-12-オキソ-10,17-ジアザテトラシクロ[12.3.1.03,11.04,9]オクタデカ-3(11),4,6,8-テトラエン-18-カルボキシラート
  • methyl (1S,14R,15E,18S)-15-ethylidene-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
Other name (3)：
  • ボバシン
  • Vobasine
  • 3-Oxovobasan-17-oic acid methyl ester
CAS registry number： 2134-83-0
KEGG COMPOUND： C09253
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