507-79-9 (多花水仙碱,tazettine)

CAS号:
507-79-9
中文名称:
多花水仙碱
英文名称:
tazettine
分子式:
C18H21NO5
分子量:
331.363045454025
简介:
多花水仙碱(tazettine)是一种白色结晶,溶于甲醇、乙醇、氯仿,略溶于乙醚。分子式C18H21NO5,分子量331.37。对蛙心、猫血压、豚鼠小肠等标本上有拟胆碱样作用;在神经-肌肉标本上,可使刺激神经引起的肌肉收缩幅度有所增加;但上述作用均较加兰他敏为弱。多花水仙碱5毫克/公斤皮下注射能加快小鼠的运动-防御性条件反射的形成;大剂量(25~100毫克/公斤)能增强水合氯醛之麻醉作用。有抗吉田肉瘤的作用。

多花水仙碱(507-79-9)名称与标识符

名称

中文别名:
多花水仙碱;多花水仙鹼;
英文别名:
tazettine;(13bS)-4,4aβ,5,6-Tetrahydro-3β-methoxy-5-methyl-8H-[1,3]dioxolo[6,7][2]benzopyrano[3,4-c]indole-6aα(3H)-ol;(3S,13bS)-3β-Methoxy-5-methyl-3,4,4aβ,5,6,6a-hexahydro-8H-[1,3]dioxolo[6,7][2]benzopyrano[3,4-c]indole-6aα-ol;[3S,4aβ,6aα,13bS]-4,4a,5,6-Tetrahydro-3-methoxy-5-methyl-8H-[1,3]dioxolo[6,7][2]benzopyrano[3,4-c]indol-6a(3H)-ol;8H-[1,3]Dioxolo[6,7][2]benzopyrano[3,4-c]indol-6a(3H)-ol, 4,4a,5,6-tetrahydro-3-methoxy-5-methyl-;8H-[1,3]Dioxolo[6,7][2]benzopyrano[3,4-c]indol-6a(3H)-ol,4,4a,5,6-tetrahydro-3-methoxy-5-methyl-, (3S,4aS,6aS,13bS)-;8H-[1,3]Dioxolo[6,7][2]benzopyrano[3,4-c]indol-6a(3H)-ol, 4,4a,5,6-tetrahydro-3-methoxy-5-methyl-, [3S-(3α,4aα,6aβSekisanin;Sekisanine;Sekisanolin;Sekisanoline;Tazetine;Tazettin;Ungernin;Ungernine;UNII-76WEU12CSO;NSC-652297;NSC-115495;76WEU12CSO;NSC 652297;NSC 115495;(1S,13S,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-13-ol;507-79-9;(+)-Tazettine;(+)-(3S,4aS,6aS,13bS)-3-methoxy-5-methyl-4,4a,5,6-tetrahydro-3H,8H-[1,3]dioxolo[ 6,7][2]benzopyrano[3,4-c]indol-6a-ol;AKOS030491273;BDBM50546237;CHEMBL457605;SCHEMBL5792215;8H-(1,3)DIOXOLO(6,7)(2)BENZOPYRANO(3,4-C)INDOL-6A(3H)-OL, 4,4A,5,6-TETRAHYDRO-3-METHOXY-5-METHYL-, (3S,4AS,6AS,13BS)-;TACETTINE;CHEBI:32185;DTXSID10878333;TAZETTINE [MI];Q27114811;HY-N6622;NS00094645;CS-0034391;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-13-ol;NCGC00385876-01;8H-[1,3]Dioxolo[6,7][2]benzopyrano[3,4-c]indol-6a(3H)-ol, 4,4a,5,6-tetrahydro-3-methoxy-5-methyl-, (3S,4aS,6aS,13bS)-;NSC652297;8H-[1,7][2]benzopyrano[3,4-c]indol-6a(3H)-ol, 4,4a,5,6-tetrahydro-3-methoxy-5-methyl-, [3S-(3.alpha.,4a.alpha.,6a.beta.,13bR*)]-;8H-[1,3]Dioxolo[6,7][2]benzopyrano[3,4-c]indol-6a(3H)-ol, 4,4a,5,6-tetrahydro-3-methoxy-5-methyl-, [3S-(3.alpha.,4a.alpha.,6a.beta.,13bR*)]-;8H-[1,7][2]benzopyrano[3,4-c]indol-6a(3H)-ol, 4,4a,5,6-tetrahydro-3-methoxy-5-methyl-;[3S-(3.alpha.,4a.alpha.,6a.beta.,13bR*)]-4,4a,5,6-Tetrahydro-3-methoxy-5-methyl-8H-[1,3]dioxolo[6,7][2]benzopyrano[3,4-c]indol-6a(3H)-ol;AKOS040764366;NCGC00385876-01_C18H21NO5_Tazettine;NSC115495;YLWAQARRNQVEHD-UHFFFAOYSA-N;(1S,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-13-ol;8H-[1,3]Dioxolo[6,7][2]benzopyrano[3,4-c]indol-6a(3H)-ol, 4,4a,5,6-tetrahydro-3-methoxy-5-methyl-, (3S,4aS,6aR,13bS)-;(3S,4aS,6aR,13bS)-3-methoxy-5-methyl-4,4a,5,6-tetrahydro-8H-[1,3]dioxolo[4',5':6,7]isochromeno[3,4-c]indol-6a(3H)-ol;Tazettine (8CI)(9CI);DTXCID001016387;(+)-(3S,4aS,6aS,13bS)-3-methoxy-5-methyl-4,4a,5,6-tetrahydro-3H,8H-(1,3)dioxolo(6,7)(2)benzopyrano(3,4-c)indol-6a-ol;DA-50012;(3S-(3alpha,4aalpha,6abeta,13bR*))-4,4a,5,6-Tetrahydro-3-methoxy-5-methyl-8H-(1,3)dioxolo(6,7)(2)benzopyrano(3,4-c)indol-6a(3H)-ol;8H-(1,3)Dioxolo(6,7)(2)benzopyrano(3,4-c)indol-6a(3H)-ol, 4,4a,5,6-tetrahydro-3-methoxy-5-methyl-, (3S-(3alpha,4aalpha,6abeta,13bR*))-;(3S,4aS,6aR,13bS)-3-methoxy-5-methyl-4,4a,5,6-tetrahydro-8H-(1,3)dioxolo(4',5':6,7)isochromeno(3,4-c)indol-6a(3H)-ol;(+)-(3S,4aS,6aS,13bS)-3-methoxy-5-methyl-4,4a,5,6-tetrahydro-3H,8H-[1,3]dioxolo[6,7][2]benzopyrano[3,4-c]indol-6a-ol;STL578169;Tazettine (8CI);(1S,13S,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-13-ol;

标识符

InChIKey:
YLWAQARRNQVEHD-PBZHRCKQSA-N
Inchi:
1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16+,17+,18-/m1/s1
SMILES:
O1CC2C=C3C(=CC=2[C@@]24C=C[C@H](C[C@@H]2N(C)C[C@@]14O)OC)OCO3

多花水仙碱(507-79-9)物化性质

实验特性

  • LogP : 1.09870
  • PSA : 60.39
  • 熔点 : 210-211° (evac tube); mp 237-238° (Tsuda) and mp 175-176° (Danishefsky)
  • 比旋光度 : D25 +150.3° (82 mg in 2 ml chloroform)

计算特性

  • 精确分子量 : 331.14203
  • 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 : 331.14197277g/mol
  • 重原子数量 : 24
  • 复杂度 : 556
  • 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 : 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
  • 拓扑分子极性表面积 : 60.4Ų

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