Chem
J-GLOBAL ID：200907022797312588   Nikkaji number：J17.992B

Baloxine

バロキシン
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： C21H24N2O4
Molecular formula furigana： C21-H24-N2-O4
Molecular weight： 368.433
InChI： InChI=1S/C21H24N2O4/c1-12(24)20-9-13(25)11-23-8-7-21(19(20)23)15-5-3-4-6-16(15)22-17(21)14(10-20)18(26)27-2/h3-6,12,19,22,24H,7-11H2,1-2H3/t12-,19-,20-,21-/m0/s1
InChI key： CQSFDKICYDHRGT-XSGSXHBCSA-N
SMILES： COC(=O)C1=C2Nc3ccccc3[C@]32CCN2CC(=O)C[C@](C1)([C@H](C)O)[C@@H]32
Systematic name  (3)：
  • (5α,12β,19α,20S)-2,3-ジデヒドロ-20-ヒドロキシ-7-オキソアスピドスペルミジン-3-カルボン酸メチル
  • メチル (1R,12S,19R)-12-[(1S)-1-ヒドロキシエチル]-14-オキソ-8,16-ジアザペンタシクロ[10.6.1.01,9.02,7.016,19]ノナデカ-2,4,6,9-テトラエン-10-カルボキシラート
  • methyl (1R,12S,19R)-12-[(1S)-1-hydroxyethyl]-14-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
Other name (3)：
  • バロキシン
  • Baloxine
  • (5α,12β,19α,20S)-2,3-Didehydro-20-hydroxy-7-oxoaspidospermidine-3-carboxylic acid methyl ester
CAS registry number： 38225-09-1
KEGG COMPOUND： C09045
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