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鸦胆停 | 41451-75-6

鸦胆停
Bruceantin
41451-75-6
C28H36O11
548.5788
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:鸦胆停结构式
鸦胆停MSDS
5281304
鸦胆停价格
简介
Bruceantin(NSC165563)可从鸦胆子中提取,对B16黑色素瘤,结肠癌38,L1210和白血病P388有抑制性。
名称和标识符
InChIKey IRQXZTBHNKVIRL-GOTQHHPNSA-N
Inchi 1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1
SMILES O1C([H])([H])[C@@]23[C@@]4([H])C([H])([H])[C@@]5([H])C(C([H])([H])[H])=C(C(C([H])([H])[C@]5(C([H])([H])[H])[C@@]2([H])[C@]([H])([C@@]([H])([C@]1(C(=O)OC([H])([H])[H])[C@]3([H])[C@]([H])(C(=O)O4)OC(/C(/[H])=C(\C([H])([H])[H])/C([H])(C([H])([H])[H])C([H])([H])[H])=O)O[H])O[H])=O)O[H]
别名信息
- 中文别名 -
  • 鸦胆停
  • 鸦胆亭
  • 鸦胆丁
  • 鸦胆停,鸦胆亭
  • 鸦胆子提取物
  • 鸦胆子油
  • 鸦胆籽油
- 英文别名 -
  • Bruceantin
  • * 2H-3,11c-(Epoxymethano)phenanthro(10,1-bc)pyran, picras-3-en-21-oic acid deriv. * NSC-165563
  • (-)-Bruceantin
  • NCI165563
  • NSC165563
  • Brucea javanica Oil
  • 2H-3,11c-(Epoxymethano)phenanthro[10,1-bc]pyran, picras-3-en-21-oic acid deriv.
  • Crow bile seed oil
  • NCI 165563
  • NSC 165563
  • Bruceantine
  • S3NW88DI4T
  • MLS002703020
  • Bruceantin(NSC165563)
  • IRQXZTBHNK
  • BRUCEANTIN [MI]
  • 2H-3,1-bc]pyran, picras-3-en-21-oic acid deriv.
  • 41451-75-6
  • SCHEMBL16742407
  • IRQXZTBHNKVIRL-GOTQHHPNSA-N
  • methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
  • MS-30048
  • 2H-3,11c-(Epoxymethano)phenanthro[10,1-bc]pyran, picras-3-en-21-oic acid deriv
  • Picras-3-en-21-oic acid,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, [11.beta.,12.alpha.,15.beta.(E)]-
  • BRUCEANTIN
  • NSC-165563
  • Picras-3-en-21-oic acid,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11.beta.,12.alpha.,15.beta.(E))-
  • CHEBI:3188
  • Q27105979
  • HY-N0840
  • Picras-3-en-21-oic acid,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester [11.beta.,12.alpha.,15.beta.(E]-
  • C08749
  • NCI-165563
  • PICRAS-3-EN-21-OIC ACID, 15-(((2E)-3,4-DIMETHYL-1-OXO-2-PENTEN-1-YL)OXY)-13,20-EPOXY-3,11,12-TRIHYDROXY-2,16-DIOXO-, METHYL ESTER, (11.BETA.,12.ALPHA.,15.BETA.)-
  • MFCD00866510
  • UNII-S3NW88DI4T
  • CHEMBL509895
  • Picras-3-en-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta(E))-
  • Picras-3-en-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta(E))- (9CI)
  • A873054
  • Neuro_000096
  • methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0^{1,6.0^{2,17.0^{8,13]nonadec-9-ene-17-carboxylate
  • Methyl 3-(3,4-dimethylpent-2-enoyloxy)-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
  • FT-0696731
  • NSC 165563 BRUCEANTIN BRUCEANTIN BRUCEANTIN Bruceantin Picras-3-en-21-oic acid, 15-[(3,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester [11.beta.,12.alpha.,15.beta.(E]- Picras-3-en-21-oic acid, 15-[(3,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, [11.beta.,12.alpha.,15.beta.(E)]- 2H-3,11c-(Epoxymethano)phenanthro[10,1-bc]pyran, picras-3-en-21-oic acid deriv. Picras-3-en-21-oic acid, 15-[(3,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11.beta.,12.alpha.,15.beta.(E))-
物化性质
实验特性
LogP 1.15310
PSA 165.89000
折射率 1.5970 (estimate)
沸点 540.78°C (rough estimate)
熔点 225-226 ºC
闪点 239.4±26.4 °C
溶解度 几乎不溶 (0.053 g/L) (25 ºC),
颜色与性状 Powder
比旋光度 D25 -43° (c = 0.31 in pyridine)
密度 1.41±0.1 g/cm3 (20 ºC 760 Torr),
计算特性
精确分子量 548.22600
氢键供体数量 3
氢键受体数量 11
可旋转化学键数量 6
同位素质量 548.22576196 g/mol
重原子数量 39
复杂度 1200
同位素原子数量 0
确定原子立构中心数量 10
不确定原子立构中心数量 0
确定化学键立构中心数量 1
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) 1.7
拓扑分子极性表面积 166
分子量 548.6
国际标准相关数据
EINECS 165563
专业数据库参考
PubChemId 5281304
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