1. 主信息
| 英文名: | Gypsoside |
| 中文名: | 绞股蓝皂苷 |
| CAS编号: | 15588-68-8 |
| 化学分子式： | C80H126O44 |
| 化学分子量： | 1791.8 g/mol |
| SMILES： | CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(CO3)O)OC4C(C(C(CO4)O)O)O)O)OC(=O)C56CCC(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6)C)C)(C)C=O)OC1C(C(C(C(O1)C(=O)O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)C)(C)C)C)O)OC1C(C(C(CO1)O)O)O)O |
| 来源： | - |
| 结构类型： | - |
| 其它名称或标识： |
- |
2. 供应商与价格
3. 结构
3.1 二维结构
3.2 三维结构
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4R,5R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(3R,4R,5R,6S)-5-[(3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(3R,4S,5R)-3,5-dihydroxy-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C80H126O44/c1-27-40(88)59(119-66-48(96)42(90)32(85)23-108-66)54(102)71(111-27)116-56-28(2)112-73(61(52(56)100)121-68-53(101)57(34(87)25-110-68)117-65-47(95)41(89)31(84)22-107-65)124-74(106)80-17-15-75(3,4)19-30(80)29-9-10-38-76(5)13-12-39(77(6,26-83)37(76)11-14-79(38,8)78(29,7)16-18-80)115-72-55(103)60(120-67-49(97)43(91)33(86)24-109-67)62(63(123-72)64(104)105)122-70-51(99)46(94)58(36(21-82)114-70)118-69-50(98)45(93)44(92)35(20-81)113-69/h9,26-28,30-63,65-73,81-82,84-103H,10-25H2,1-8H3,(H,104,105)/t27-,28+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56+,57+,58-,59+,60-,61-,62+,63+,65?,66?,67?,68?,69?,70?,71?,72?,73?,76+,77+,78-,79-,80+/m1/s1
4.3 InChlKey
VJDBQMHOQSSGGS-OHFYMGMCSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(CO3)O)OC4C(C(C(CO4)O)O)O)O)OC(=O)C56CCC(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6)C)C)(C)C=O)OC1C(C(C(C(O1)C(=O)O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)C)(C)C)C)O)OC1C(C(C(CO1)O)O)O)O
4.5 lsomeric SMILES
C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O[C@H]2[C@@H](OC([C@@H]([C@@H]2O)OC3[C@@H]([C@H]([C@@H](CO3)O)OC4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)OC(=O)[C@@]56CC[C@@]7(C(=CC[C@H]8[C@]7(CC[C@@H]9[C@@]8(CC[C@@H]([C@@]9(C)C=O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)OC1[C@@H]([C@H]([C@H](CO1)O)O)O)O)C)C)[C@@H]5CC(CC6)(C)C)C)C)O)OC1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
| 中文名称 | 英文名称 | 拉丁文名称 |
7. 相关靶点
| 基因靶点 | 靶点位置 | 参考文献 |
8. 相关疾病
| 疾病名称 | 疾病类型 | 参考文献 |
