Chem
J-GLOBAL ID：200907024634022771
Nikkaji number：J622.951D
Betulin 3β-caffeate
ベツリン3β-カフェアート
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
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
Molecular formula： C39H56O5
Molecular formula furigana： C39-H56-O5
Molecular weight： 604.872
InChI：
InChI=1S/C39H56O5/c1-24(2)26-14-19-39(23-40)21-20-37(6)27(34(26)39)10-12-31-36(5)17-16-32(35(3,4)30(36)15-18-38(31,37)7)44-33(43)13-9-25-8-11-28(41)29(42)22-25/h8-9,11,13,22,26-27,30-32,34,40-42H,1,10,12,14-21,23H2,2-7H3/b13-9+/t26-,27+,30-,31+,32-,34+,36-,37+,38+,39+/m0/s1
InChI key：
VOQSZICWRNPAMF-IUGYEWCASA-N
SMILES：
CC(=C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12
Systematic name (4)：
- ルパ-20(29)-エン-3β,28-ジオール3-[(E)-3-(3,4-ジヒドロキシフェニル)プロペノアート]
- ルパ-20(29)-エン-3β,28-ジオール3-(3,4-ジヒドロキシ-trans-シンナマート)
- (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(ヒドロキシメチル)-5a,5b,8,8,11a-ペンタメチル-1-(プロパ-1-エン-2-イル)-イコサヒドロ-1H-シクロペンタ[a]クリセン-9-イル (2E)-3-(3,4-ジヒドロキシフェニル)プロパ-2-エノアート
- (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-9-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
- ベツリン3β-カフェアート
- Betulin 3β-caffeate
- Lup-20(29)-ene-3β,28-diol 3-[(E)-3-(3,4-dihydroxyphenyl)propenoate]
- Lupa-20(29)-ene-3β,28-diol 3-(3,4-dihydroxy-trans-cinnamate)
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