Chem
J-GLOBAL ID：200907044841788947   Nikkaji number：J1.801.750D

ThiersinineB

チエルシニン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： C29H35NO7
Molecular formula furigana： C29-H35-N-O7
Molecular weight： 509.599
InChI： InChI=1S/C29H35NO7/c1-16(31)36-24(2,3)29(35)22(33)15-27(37-29)21(32)11-12-25(4)26(5)17(10-13-28(25,27)34)14-19-18-8-6-7-9-20(18)30-23(19)26/h6-9,17,30,34-35H,10-15H2,1-5H3/t17-,25+,26+,27+,28-,29+/m0/s1
InChI key： PWHBDZKTABFTQX-XPMXOCSUSA-N
SMILES： CC(=O)OC(C)(C)[C@]1(O)O[C@]2(CC1=O)C(=O)CC[C@]1(C)[C@]3(C)[C@H](Cc4c3[nH]c3ccccc43)CC[C@@]21O
Systematic name  (3)：
  • 酢酸1-メチル-1-[(4S)-3,4′-ジオキソ-4aβ,5′-ジヒドロキシ-12bβ,12cα-ジメチル-1,2,3,4′,5,5′,6,6aα,7,12,12b,12c-ドデカヒドロスピロ[ベンゾ[6,7]インデノ[1,2-b]インドール-4(4aH),2′(3′H)-フラン]-5′α-イル]エチル
  • 2-[(1'S,2S,5S,12'S,15'S,20'R)-5,15'-ジヒドロキシ-1',20'-ジメチル-4,17'-ジオキソ-3'-アザスピロ[オキソラン-2,16'-ペンタシクロ[10.8.0.02,10.04,9.015,20]イコサン]-2'(10'),4',6',8'-テトラエン-5-イル]プロパン-2-イル アセタート
  • 2-[(1'S,2S,5S,12'S,15'S,20'R)-5,15'-dihydroxy-1',20'-dimethyl-4,17'-dioxo-3'-azaspiro[oxolane-2,16'-pentacyclo[10.8.0.02,10.04,9.015,20]icosane]-2'(10'),4',6',8'-tetraen-5-yl]propan-2-yl acetate
Other name (3)：
  • Acetic acid 1-methyl-1-[(4S)-3,4′-dioxo-4aβ,5′-dihydroxy-12bβ,12cα-dimethyl-1,2,3,4′,5,5′,6,6aα,7,12,12b,12c-dodecahydrospiro[benzo[6,7]indeno[1,2-b]indole-4(4aH),2′(3′H)-furan]-5′α-yl]ethyl ester
  • チエルシニンB
  • ThiersinineB
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