zzstandard 品牌 蓟苦素对照品 | 24394-09-0
zzstandard 品牌 蓟苦素对照品
(+)-Cnicin
24394-09-0
C20H26O7
378.41624
名称和标识符
MDL |
MFCD00075707 |
InChIKey |
ZTDFZLVUIVPZDU-DXGIMEHUSA-N |
Inchi |
InChI=1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3/b11-5-,14-8+/t15?,16-,17+,18+/m0/s1 |
SMILES |
OCC(C(C(O[C@H]1CC(C)=CCCC(CO)=C[C@H]2OC(C(=C)[C@H]12)=O)=O)=C)O |c:9,15,&1:6,17,22| |
别名信息
- 英文别名 -
- Butanoic acid,3,4-dihydroxy-2-methylene-,(3aR,4S,6E,10Z,11aR)-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-meth
- Butanoic acid,3,4-dihydroxy-2-methylene-,(3aR,4S,6E,10Z,11aR)-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca[b]furan-4-ylester, (3R)-
- Butanoic acid,3,4-dihydroxy-2-methylene-,(3aR,4S,6E,10Z,11aR)-2,3,3a,4,5,8,9,11a-octahydro-10-...
- Cnicin
- CNICIN(RG)
- CENTAURIN
- cnicine
- CYNISIN
- Butanoic acid, 3,4-dihydroxy-2-methylene-, 2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4S*(R*),6E,10Z,11aR*))-
- Q5137363
- (Z,E)-6.ALPHA.,8.ALPHA.,15-TRIHYDROXYGERMACRA-1(10),4,11(13)-TRIEN-12-OIC ACID 12,6-LACTONE 8-(3,4-DIHYDROXY-2-METHYLENEBUTYRATE)
- C998MWY30L
- Cnicine
- DTXSID90878518
- UNII-C998MWY30L
- HY-137984
- CNICIN [MI]
- EINECS 246-221-8
- Centaurin
- Cynisin
- (3R)-3,4-DIHYDROXY-2-METHYLENEBUTANOIC ACID (3AR,4S,6E,10Z,11AR)-2,3,3A,4,5,8,9,11A-OCTAHYDRO-10-(HYDROXYMETHYL)-6-METHYL-3-METHYLENE-2-OXOCYCLODECA(B)FURAN-4-YL ESTER
- AKOS040760342
- 2,3,3a,4,5,8,9,11a-Octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca(b)furan-4-yl 3,4-dihydroxy-2-methylenebutyrate
- C09362
- SCHEMBL1869092
- Germacra-1(10),4,11(13)-trien-12-oic acid, 6-alpha,8-alpha,15-trihydroxy-, 12,6-lactone, 8-(3,4-dihydroxy-2-methylenebutyrate)
- CS-0143484
- 24394-09-0
- DTXSID80871997
- FT-0645054
- 10-(Hydroxymethyl)-6-methyl-3-methylidene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 3,4-dihydroxy-2-methylidenebutanoate
- PD149226
- (+)-Cnicin
- (+)-Cnicin
物化性质
实验特性
LogP |
0.95430 |
PSA |
113.29000 |
熔点 |
330 ºC |
溶解度 |
微溶 (3 g/L) (25 ºC), |
比旋光度 |
D20 +158° (c = 2.3 in ethanol) |
密度 |
1.27±0.1 g/cm3 (20 ºC 760 Torr), |
计算特性
精确分子量 |
378.16800 |
氢键供体数量 |
3 |
氢键受体数量 |
7 |
可旋转化学键数量 |
6 |
同位素质量 |
378.16785316g/mol |
重原子数量 |
27 |
复杂度 |
688 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
4 |
不确定原子立构中心数量 |
0 |
确定化学键立构中心数量 |
2 |
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) |
0.2 |
拓扑分子极性表面积 |
113Ų |