Chem
J-GLOBAL ID：201507011674605528   Nikkaji number：J3.405.291C

Coeligiosin B

セリギオシンB
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： C40H58N4O
Molecular formula furigana： C40-H58-N4-O
Molecular weight： 610.931
InChI： InChI=1S/C40H58N4O/c1-4-6-8-9-10-11-12-13-17-22-31-25-26-35(42-31)38(40-37(45-3)29-36(44-40)34-24-19-27-41-34)39-33-28-32(43-39)23-18-15-14-16-21-30(33)20-7-5-2/h19,24-30,41-43H,4-18,20-23H2,1-3H3/t30-/m0/s1
InChI key： JOFJXRCNISTDPD-PMERELPUSA-N
SMILES： CCCCCCCCCCCc1ccc([nH]1)C(=C1N=C(C=C1OC)c1ccc[nH]1)c1[nH]c2CCCCCC[C@H](CCCC)c1c2
Systematic name  (3)：
  • (2S)-2-ブチル-11-[[3-メトキシ-5-(1H-ピロール-2-イル)-2H-ピロール-2-イリデン](5-ウンデシル-1H-ピロール-2-イル)メチル]-10-アザビシクロ[7.2.1]ドデカ-1(11),9(12)-ジエン
  • (2S)-2-ブチル-11-({4-メトキシ-1'H,5H-[2,2'-ビピロール]-5-イリデン}(5-ウンデシル-1H-ピロール-2-イル)メチル)-10-アザビシクロ[7.2.1]ドデカ-1(11),9(12)-ジエン
  • (2S)-2-butyl-11-({4-methoxy-1'H,5H-[2,2'-bipyrrol]-5-ylidene}(5-undecyl-1H-pyrrol-2-yl)methyl)-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene
Other name (3)：
  • (2S)-2-Butyl-11-[[3-methoxy-5-(1H-pyrrole-2-yl)-2H-pyrrole-2-ylidene](5-undecyl-1H-pyrrole-2-yl)methyl]-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene
  • セリギオシンB
  • Coeligiosin B
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