3,6-甲基苯并呋喃-7(6H)-酮,4-[(2S)-3,4-二氢-5,7-二羟基-4-氧代-2H-1-苯并吡喃-2-基]-2,3,3a,7a-四氢-7a-羟基-8-(4-羟基-3-甲氧基苯基)-(3R,3aR,6R,7aR,8R)-(9CI) | 70815-31-5
3,6-甲基苯并呋喃-7(6H)-酮,4-[(2S)-3,4-二氢-5,7-二羟基-4-氧代-2H-1-苯并吡喃-2-基]-2,3,3a,7a-四氢-7a-羟基-8-(4-羟基-3-甲氧基苯基)-(3R,3aR,6R,7aR,8R)-(9CI)
3,6-Methanobenzofuran-7(6H)-one,4-[(2S)-3,4-dihydro-5,7-dihydroxy-4-oxo-2H-1-benzopyran-2-yl]-2,3,3a,7a-tetrahydro-7a-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-,(3R,3aR,6R,7aR,8R)- (9CI)
70815-31-5
C25H22O9
466.4368
名称和标识符
InChIKey |
YBGWTZSEYYMFJI-UHFFFAOYSA-N |
Inchi |
InChI=1S/C25H22O9/c1-32-19-4-10(2-3-15(19)27)21-13-7-12(23-14(21)9-33-25(23,31)24(13)30)18-8-17(29)22-16(28)5-11(26)6-20(22)34-18/h2-7,13-14,18,21,23,26-28,31H,8-9H2,1H3 |
SMILES |
COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@]4([C@H]3C(=C[C@H]2C4=O)[C@@H]5CC(=O)C6=C(C=C(C=C6O5)O)O)O)O |
别名信息
- 英文别名 -
- 3,6-Methanobenzofuran-7(6H)-one,4-[(2S)-3,4-dihydro-5,7-dihydroxy-4-oxo-2H-1-benzopyran-2-yl]-2,3,3a,7a-tetrahydro-7a-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-,(3R,3aR,6R,7aR,8R)- (9CI)
- 3,6-Methanobenzofuran-7(6H)-one,4-[(2S)-3,4-dihydro-5,7-dihydroxy-4-oxo-2H-1-benzopyran-2-yl]-2,3,3a,7a-tetrahydro-7a-hydroxy
- Silymonin
- SILYMONIN(RG)
- (1R,3R,6R,7R,10R)-8-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
- (1R,3R,6R,7R,10R)-8-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
- 3,6-Methanobenzofuran-7(6H)-one, 4-(3,4-dihydro-5,7-dihydroxy-4-oxo-2H-1-benzopyran-2-yl)-2,3,3a,7a-tetrahydro-7a-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-, (3R-(3alpha,3abeta,4(S*),6alpha,7abeta,8R*))-
- 3,6-Methanobenzofuran-7(6H)-one, 4-(3,4-dihydro-5,7-dihydroxy-4-oxo-2H-1-benzopyran-2-yl)-2,3,3a,7a-tetrahydro-7a-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-, (3R-(3alpha,3abeta,4(S*),6alpha,7abeta,8R*))-
- CHEBI:172698
- CHEBI:172698
- DTXSID40858704
- DTXSID40858704
- 70815-31-5
- 70815-31-5
- (+)-Silymonin
- (+)-Silymonin
物化性质
计算特性
精确分子量 |
466.12638228g/mol |
氢键供体数量 |
4 |
氢键受体数量 |
9 |
可旋转化学键数量 |
3 |
同位素质量 |
466.12638228g/mol |
重原子数量 |
34 |
复杂度 |
903 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
6 |
不确定原子立构中心数量 |
0 |
确定化学键立构中心数量 |
0 |
不确定化学键立构中心数量 |
0 |
共价键单元数量 |
1 |
疏水参数计算参考值(XlogP) |
-0.742999999999999 |
拓扑分子极性表面积 |
143Ų |
3,6-甲基苯并呋喃-7(6H)-酮,4-[(2S)-3,4-二氢-5,7-二羟基-4-氧代-2H-1-苯并吡喃-2-基]-2,3,3a,7a-四氢-7a-羟基-8-(4-羟基-3-甲氧基苯基)-(3R,3aR,6R,7aR,8R)-(9CI)推荐生产厂家