Chem
J-GLOBAL ID：200907080421022880   Nikkaji number：J20.706C

Isobruceine B

イソブルセイン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： C23H28O11
Molecular formula furigana： C23-H28-O11
Molecular weight： 480.466
InChI： InChI=1S/C23H28O11/c1-8-5-11(25)17(27)21(3)10(8)6-12-22-7-32-23(20(30)31-4,18(28)13(26)15(21)22)16(22)14(19(29)34-12)33-9(2)24/h5,10,12-18,26-28H,6-7H2,1-4H3/t10-,12+,13+,14+,15+,16+,17+,18-,21-,22+,23-/m0/s1
InChI key： WAYNIXHIORQRDI-RWLFMTGCSA-N
SMILES： COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)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  (3)：
  • 15β-アセトキシ-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
  • メチル (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-3-(アセチルオキシ)-12,15,16-トリヒドロキシ-9,13-ジメチル-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)-3-(acetyloxy)-12,15,16-trihydroxy-9,13-dimethyl-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B
  • Isobruceine B
  • 15β-Acetoxy-13,20-epoxy-1β,11β,12α-trihydroxy-2,16-dioxopicras-3-en-21-oic acid methyl ester
CAS registry number： 53663-03-9
KEGG COMPOUND： C08770
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