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黎芦碱(剧毒) | 143-57-7

黎芦碱(剧毒)结构式图片|143-57-7结构式图片
黎芦碱(剧毒)
Protoveratrine A
143-57-7
C41H63NO14
793.93722
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:黎芦碱(剧毒)结构式
8931
黎芦碱(剧毒)价格
名称和标识符
MDL MFCD00135586
InChIKey HYTGGNIMZXFORS-MGYKWWNKSA-N
Inchi InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41?/m0/s1
SMILES CC[C@H](C(O[C@H]1[C@H](O)[C@@H]2[C@]([C@@H]3CC[C@H](C)CN3C[C@H]2[C@H]2[C@@]1([C@@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]3C4(O[C@]1([C@]3(CC[C@@H]4OC([C@@](CC)(C)O)=O)C)C2)O)O)(C)O)=O)C
别名信息
- 中文别名 -
  • 原藜芦碱
  • 原藜芦碱A
  • 黎芦碱(剧毒)
- 英文别名 -
  • Cevane-3,4,6,7,14,15,16,20-octol,4,9-epoxy-, 6,7-diacetate 3-[(2S)-2-hydroxy-2-methylbutanoate]15-[(2R)-2-methylbutanoate], (3b,4a,6a,7a,15a,16b)-
  • Cevane-3,4,6,7,14,15,16,20-octol,4,9-epoxy-, 6,7-diacetate 3-[(2S)-2-hydroxy-2-methylbutanoate]15-[(2R)-2-methylbutanoate], (
  • PROTOVERATRINE A
  • Pro-AMid
  • protalba
  • Protofecaterine a
  • PROTOPINE HCL(FUMARINE HCL)(RG)(CALL)
  • protoveratrin
  • Puroverin
  • Puroverine
  • Nsc7526
  • PROTOVERATRINE A (RG)
  • HYTGGNIMZXFORS-MGYKWWNKSA-N
  • protoveratrine A
  • (3.BETA.(S),4.ALPHA.,6.ALPHA.,7.ALPHA.,15.ALPHA.(R),16.BETA.)-4,9-EPOXYCEVANE-3,4,6,7,14,15,16,20-OCTOL 6,7-DIACETATE 3-(2-HYDROXY-2-METHYLBUTANOATE) 15-(2-METHYLBUTANOATE)
  • Cevane-3,4,6,7,14,15,16,20-octol, 4,9-epoxy-, 6,7-diacetate 3-(2-hydroxy-2-methylbutanoate) 15-(2-methylbutanoate), (3beta(S),4alpha,6alpha,7alpha,15alpha(R),16beta)-
  • Cevane-3,4,6,7,14,15,16,20-octol, 4,9-epoxy-, 6,7-diacetate 3-(2-hydroxy-2-methylbutanoate) 15-(2-methylbutanoate), (3.beta.(S),4.alpha.,6.alpha.,7.alpha.,15.alpha.(R),16.beta.)-
  • [diacetoxy-tetrahydroxy-trimethyl-[(2R)-2-methylbutanoyl]oxy-[?]yl] (2S)-2-hydroxy-2-methyl-butanoate
  • NSC23865
  • WLN: T5 L6 J6 I6 G566 3CFG AO LNTJ BQ COVYQ2&1 F1 N1 RQ R1 TQ UOVY2&1 VQ A&OV1 B&OV1
  • EINECS 205-602-9
  • MFCD00135586
  • PROTOVERATRINE A [MI]
  • Protoveratrin
  • NSC 7526
  • UNII-XP343X1HJU
  • Cevane-3.beta.,6.alpha.,7.alpha.,14,15.alpha.,16.beta.,20-octol, 4,9-epoxy-, 6,7-diacetate 3-((+)-2-hydroxy-2-methylbutyrate) 15-((-)-2-methylbutyrate)
  • bmse000853
  • [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,17R,18R,19S,22S,23S,25R)-16,17-diacetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S)-2-hydroxy-2-methylbutanoate
  • Cevane-3-beta,4-beta,6-alpha,7-alpha,14,15-alpha-16-beta,20-octol, 4,9-epoxy-, 6,7-diacetate 3-((+)-2-hydroxy-2-methylbutyrate) 15-((-)-2-methylbutyrate)
  • DTXSID301009391
  • Cevane-3,4,6,7,14,15,16,20-octol,4,9-epoxy-,6,7-diacetate 3-[(2S)-2-hydroxy-2-methylbutanoate]15-[(2R)-2-methylbutanoate],(3b,4a,6a,7a,15a,16b)-
  • Proveratrine A
  • NSC-7526
  • NSC 23865
  • Cevane-3.beta.,6.alpha.,7.alpha.,14,15.alpha.,16.beta.,20-octol, 4,9-epoxy-, 6,7-diacetate, 3-((+)-2-hydroxy-2-methylbutyrate) 15-((-)-2-methylbutyrate)
  • Cevane-3,6,7,14,15,16,20-octol, 4,9-epoxy-, 6,7-diacetate 3-(2-hydroxy-2-methylbutanoate) 15-(2-methylbutanoate), [3.beta.(S),4.alpha.,6.alpha.,7.alpha.,15.alpha.(R),16.beta.]-
  • 143-57-7
  • NS00008506
  • NSC-23865
  • Cevane-3beta,4beta,6alpha,7alpha,14,15alpha,16beta,20-octol, 4,9-epoxy-, 6,7-diacetate 3-((+)-2-hydroxy-2-methylbutyrate) 15-((-)-2-methylbutyrate)
  • PROTOVERATRINE A [WHO-DD]
  • CHEBI:8594
  • Q27108102
  • CEVANE-3,4,6,7,14,15,16,20-OCTOL, 4,9-EPOXY-, 6,7-DIACETATE 3-((2S)-2-HYDROXY-2-METHYLBUTANOATE) 15-((2R)-2-METHYLBUTANOATE), (3.BETA.,4.ALPHA.,6.ALPHA.,7.ALPHA.,15.ALPHA.,16.BETA.)-
  • Cevane-3beta,4beta,6alpha,7alpha,14,15alpha,16beta,20-octol, 4,9-epoxy-, 6,7-diacetate 3-((+)-2-hydroxy-2-methylbutyrate) 15-((-)-2-methylbutyrate) (8CI)
  • Protalba
  • XP343X1HJU
  • Cevane-3,4,6,7,14,15,16,20-octol, 4,9-epoxy-, 6,7-diacetate 3-(2-hydroxy-2-methylbutanoate) 15-(2-methylbutanoate), (3beta(S),4alpha,6alpha,7alpha,15alpha(R),16beta)- (9CI)
  • PROTOVERINE 3-((+)-(2S)-2-HYDROXY-2-METHYLBUTYRATE) 6,7-DIACETATE 15-((-)-(2R)-2-METHYLBUTYRATE)
  • Protofecaterine A
  • Protoveratrine A, >=80%
  • CHEMBL2105769
  • BRN 0077415
  • (3beta(S),4alpha,6alpha,7alpha,15alpha(R),16beta)-4,9-Epoxycevane-3,4,6,7,14,15,16,20-octol 6,7-diacetate 3-(2-hydroxy-2-methylbutyrate) 15-(2-methylbutyrate)
  • (3S,4S,4AR,5R,6S,6aS,6bR,8R,8aR,9S,9aS,12S,15aS,15bS,16aR,16bS)-5,6-bis(acetyloxy)-4,6b,8,9-tetrahydroxy-9,12,16b-trimethyl-7-{[(2S)-2-methylbutanoyl]oxy}docosahydro-2H-4,16a-epoxybenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinolin-3-yl (2S)-2-hydroxy-2-m...
  • 4-21-00-06845 (Beilstein Handbook Reference)
  • Protoveratrine
  • Protoveratrine A
物化性质
实验特性
LogP 1.54510
PSA 218.82000
折射率 1.6220 (estimate)
沸点 747.91°C (rough estimate)
熔点 270-271 ºC (dec.)
蒸气压 0.0±6.6 mmHg at 25°C
闪点 444.0±34.3 °C
溶解度 Insuluble (2.9E-3 g/L) (25 ºC),
颜色与性状 Powder
比旋光度 D25 -40.5° (pyridine); D25 -10.5° (chloroform)
密度 1.36±0.1 g/cm3 (20 ºC 760 Torr),
计算特性
精确分子量 793.42500
氢键供体数量 5
氢键受体数量 15
可旋转化学键数量 12
同位素质量 793.42485568g/mol
重原子数量 56
复杂度 1630
同位素原子数量 0
确定原子立构中心数量 19
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) 2.1
拓扑分子极性表面积 219Ų
国际标准相关数据
EINECS 205-602-9
相关文献
专业数据库参考
PubChemId 8931
参考资料
Reaxys RN
化合物详情(旧版)

SMILES

CC[C@@H](C)C(=O)O[C@@H]1[C@@]2(O)[C@H]3[C@]4(C[C@H]2[C@H]5[C@@H]([C@@](O)(C)[C@H]6N(C[C@@H](C)CC6)C5)[C@H]1O)[C@]7(C)[C@H]([C@@H](OC(C)=O)[C@H]3OC(C)=O)C([C@@H](OC(=O)[C@](O)(C)CC)CC7)(O)O4

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