17322-84-8 (8H-[1,3]二氧杂环[6,7][2]苯并吡喃[3,4-c]吲哚-8-醇,3,4,4a,5,6,6a-六氢-3-甲氧基-5-甲基-(3S,4aS,6aR,8R,13bS)-,8H-[1,3]Dioxolo[6,7][2]benzopyrano[3,4-c]indol-8-ol,3,4,4a,5,6,6a-hexahydro-3-methoxy-5-methyl-, (3S,4aS,6aR,8R,13bS)-)

CAS号:
17322-84-8
中文名称:
8H-[1,3]二氧杂环[6,7][2]苯并吡喃[3,4-c]吲哚-8-醇,3,4,4a,5,6,6a-六氢-3-甲氧基-5-甲基-(3S,4aS,6aR,8R,13bS)-
英文名称:
8H-[1,3]Dioxolo[6,7][2]benzopyrano[3,4-c]indol-8-ol,3,4,4a,5,6,6a-hexahydro-3-methoxy-5-methyl-, (3S,4aS,6aR,8R,13bS)-
分子式:
C18H21NO5
分子量:
331.363045454025
植物源:

8H-[1,3]二氧杂环[6,7][2]苯并吡喃[3,4-c]吲哚-8-醇,3,4,4a,5,6,6a-六氢-3-甲氧基-5-甲基-(3S,4aS,6aR,8R,13bS)-(17322-84-8)名称与标识符

名称

英文别名:
8H-[1,3]Dioxolo[6,7][2]benzopyrano[3,4-c]indol-8-ol,3,4,4a,5,6,6a-hexahydro-3-methoxy-5-methyl-, (3S,4aS,6aR,8R,13bS)-;Pretazettine;(+)-pretazettine;(3s,4as,6ar,8r,13bs)-3-methoxy-5-methyl-3,4,4a,5,6,6a-hexahydro-8h-[1,3]dioxolo[6,7]isochromeno[3,4-c]indol-8-ol;isotazettine;Pretazettin;Tazettine,6a-deoxy-8-hydroxy-,(6abeta,8beta);(6aβ)-6a-Deoxy-8β-hydroxytazettine;(3S,13bS)-3,4,4aβ,5,6,6aβ-Hexahydro-3-methoxy-5-methyl-8H-[1,3]dioxolo[6,7][2]benzopyrano[3,4-c]indol-8β-ol;DTXSID10938345;NS00094214;8H-[1,3]Dioxolo[6,7][2]benzopyrano[3,4-c]indol-8-ol,3,4,4a,5,6,6a-hexahydro-3-methoxy-5-methyl-,(3s,4as,6ar,8r,13bs)-;(1S,11R,13R,16S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-11-ol;Tazettine, 6a-deoxy-8-hydroxy-, (6abeta,8beta)-;CHEBI:8402;17322-84-8;C08536;Tazettine, 6a-deoxy-8-hydroxy-, hydrochloride, (6a.beta.,8.beta.)-;Q27108067;3-Methoxy-5-methyl-3,4,4a,5,6,6a-hexahydro-8H,11H-[1,3]dioxolo[6,7][2]benzopyrano[3,4-c]indol-8-ol;17322-85-9;8H-[1,3]Dioxolo[6,7][2]benzopyrano[3,4-c]indol-8-ol, 3,4,4a,5,6,6a-hexahydro-3-methoxy-5-methyl-, (3S,4aS,6aR,8R,13bS)-;3,4,4a,5,6,6a-Hexahydro-3-methoxy-5-methyl-8H- (1,3)dioxolo(6,7)(2)benzopyrano(3,4-c)indol-8-ol (stereoisomer);CHEMBL518912;

标识符

InChIKey:
KLJOYDMUWKSYBP-YNBLHMCPSA-N
Inchi:
1S/C18H21NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-17,20H,5,8-9H2,1-2H3/t10-,15+,16+,17-,18+/m1/s1
SMILES:
O1[C@H](C2C=C3C(=CC=2[C@@]24C=C[C@H](C[C@@H]2N(C)C[C@H]14)OC)OCO3)O

8H-[1,3]二氧杂环[6,7][2]苯并吡喃[3,4-c]吲哚-8-醇,3,4,4a,5,6,6a-六氢-3-甲氧基-5-甲基-(3S,4aS,6aR,8R,13bS)-(17322-84-8)物化性质

实验特性

  • LogP : 1.26960
  • PSA : 60.39000
  • 折射率 : 1.656
  • 沸点 : 499.6°Cat760mmHg
  • 闪点 : 255.9°C
  • 密度 : 1.41

计算特性

  • 精确分子量 : 331.14200
  • 氢键供体数量 : 1
  • 氢键受体数量 : 6
  • 可旋转化学键数量 : 1
  • 同位素质量 : 331.141973
  • 重原子数量 : 24
  • 复杂度 : 542
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 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) : 1.3
  • 拓扑分子极性表面积 : 60.4

8H-[1,3]二氧杂环[6,7][2]苯并吡喃[3,4-c]吲哚-8-醇,3,4,4a,5,6,6a-六氢-3-甲氧基-5-甲基-(3S,4aS,6aR,8R,13bS)-(17322-84-8)相关文献