Chem
J-GLOBAL ID：200907079849081395   Nikkaji number：J40.237K

Isobruceine A

イソブルセインA
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： C26H34O11
Molecular formula furigana： C26-H34-O11
Molecular weight： 522.547
InChI： InChI=1S/C26H34O11/c1-10(2)6-15(28)37-17-19-25-9-35-26(19,23(33)34-5)21(31)16(29)18(25)24(4)12(8-14(25)36-22(17)32)11(3)7-13(27)20(24)30/h7,10,12,14,16-21,29-31H,6,8-9H2,1-5H3/t12-,14+,16+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1
InChI key： NTBOLWMPXFGUHO-FTSLJJEMSA-N
SMILES： COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)CC(C)C)C(=O)O[C@@H]3C[C@H]1C(=CC(=O)[C@@H](O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O)C
Systematic name  (4)：
  • 15β-(3-メチルブチリルオキシ)-13,20-エポキシ-1β,11β,12α-トリヒドロキシ-2,16-ジオキソピクラサ-3-エン-21-酸メチル
  • 13,20-エポキシ-1β,11β,12α-トリヒドロキシ-15β-(3-メチル-1-オキソブトキシ)-2,16-ジオキソピクラサ-3-エン-21-酸メチル
  • メチル (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-トリヒドロキシ-9,13-ジメチル-3-[(3-メチルブタノイル)オキシ]-4,11-ジオキソ-5,18-ジオキサペンタシクロ[12.5.0.01,6.02,17.08,13]ノナデカ-9-エン-17-カルボキシラート
  • methyl (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13-dimethyl-3-[(3-methylbutanoyl)oxy]-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Other name (3)：
  • イソブルセインA
  • Isobruceine A
  • 13,20-Epoxy-1β,11β,12α-trihydroxy-15β-(3-methyl-1-oxobutoxy)-2,16-dioxopicras-3-en-21-oic acid methyl ester
CAS registry number： 57629-50-2
KEGG COMPOUND： C08769
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