42975-12-2 (阿朱加内酯,Ajugalactone)

快速询单

结构式：

阿朱加内酯MOL文件

CAS号：

42975-12-2

中文名称：

阿朱加内酯

英文名称：

Ajugalactone

分子式：

C₂₉H₄₀O₈

分子量：

516.623109817505

阿朱加内酯(42975-12-2)名称与标识符

名称

英文别名：

Ajugalactone;(2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthrene;DTXSID80962819;C08810;42975-12-2;2,3,14,20-Tetrahydroxy-22,26-epoxystigmasta-7,24-diene-6,12,26-trione;LMST01040152;AKOS040750252;CHEMBL2087160;Stigmasta-7,24-dien-26-oic acid, 2,3,14,20,22-pentahydroxy-6,12-dioxo-, delta-lactone, (2beta,3beta,5beta,22R)-;CHEBI:27984;(22R)-2beta,3beta,14,20-tetrahydroxy-22,26-epoxy-5beta-stigmasta-7,24-diene-6,12,26-trione;(2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthrene-6,12-dione;Q27103441;SCHEMBL26485882;

标识符

InChIKey：

LLPOMLNTBDOEOC-LYUHEGIFSA-N

Inchi：

1S/C29H40O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,20-22,24,31-32,35-36H,6-9,11-13H2,1-5H3/t16-,18-,20+,21-,22-,24+,26+,27-,28+,29+/m0/s1

SMILES：

O[C@@]12CC[C@H]([C@](C)([C@H]3CC(CC)=C(C)C(=O)O3)O)[C@@]1(C)C(C[C@H]1C2=CC([C@@H]2C[C@H]([C@H](C[C@]12C)O)O)=O)=O