Chem
J-GLOBAL ID：200907057381956743   Nikkaji number：J2.069.512I

5-epi-Smenospongidine

5-epi-スメノスポンギジン
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： C29H37NO3
Molecular formula furigana： C29-H37-N-O3
Molecular weight： 447.619
InChI： InChI=1S/C29H37NO3/c1-19-9-8-12-25-28(19,3)15-13-20(2)29(25,4)18-22-26(32)23(17-24(31)27(22)33)30-16-14-21-10-6-5-7-11-21/h5-7,10-11,17,20,25,30,33H,1,8-9,12-16,18H2,2-4H3/t20-,25+,28-,29+/m0/s1
InChI key： CVUGQYANPDQHFV-DAORKYKSSA-N
SMILES： C[C@H]1CC[C@]2(C)[C@@H](CCCC2=C)[C@]1(C)CC1=C(O)C(=O)C=C(NCCc2ccccc2)C1=O
Systematic name  (4)：
  • 2-ヒドロキシ-3-[(5α)-11-デス(2-メチルブチル)クレロダ-4(19)-エン-11-イル]-5-(フェネチルアミノ)-1,4-ベンゾキノン
  • 3-[[(1R,8aα)-デカヒドロ-1,2β,4aα-トリメチル-5-メチレンナフタレン]-1α-イルメチル]-2-ヒドロキシ-5-(フェネチルアミノ)-2,5-シクロヘキサジエン-1,4-ジオン
  • 3-{[(1R,2S,4aR,8aS)-1,2,4a-トリメチル-5-メチリデン-デカヒドロナフタレン-1-イル]メチル}-2-ヒドロキシ-5-[(2-フェニルエチル)アミノ]シクロヘキサ-2,5-ジエン-1,4-ジオン
  • 3-{[(1R,2S,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-decahydronaphthalen-1-yl]methyl}-2-hydroxy-5-[(2-phenylethyl)amino]cyclohexa-2,5-diene-1,4-dione
Other name (4)：
  • 2-Hydroxy-3-[(5α)-11-des(2-methylbutyl)cleroda-4(19)-ene-11-yl]-5-(phenethylamino)-1,4-benzoquinone
  • 3-[[(1R,8aα)-Decahydro-1,2β,4aα-trimethyl-5-methylenenaphthalene]-1α-ylmethyl]-2-hydroxy-5-(phenethylamino)-2,5-cyclohexadiene-1,4-dione
  • 5-epi-Smenospongidine
  • 5-epi-スメノスポンギジン
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