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假白藜芦碱 | 36069-05-3

假白藜芦碱结构式图片|36069-05-3结构式图片
假白藜芦碱
Pseudojervine
36069-05-3
C33H49NO8
0
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:假白藜芦碱结构式
16398499
名称和标识符
InChIKey HYDDDNUKNMMWBD-VPLHBGEQSA-N
Inchi 1S/C33H49NO8/c1-15-11-22-26(34-13-15)17(3)33(42-22)10-8-20-21-6-5-18-12-19(40-31-30(39)29(38)27(36)23(14-35)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,22+,23+,25+,26-,27+,29-,30+,31+,32-,33-/m0/s1
SMILES O1[C@]2([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])N([H])[C@@]2([H])[C@@]([H])(C([H])([H])[H])[C@@]21C(C([H])([H])[H])=C1C([C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])C4=C([H])C([H])([H])[C@@]3([H])[C@]1([H])C([H])([H])C2([H])[H])O[C@@]1([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O1)O[H])O[H])O[H])=O
BRN 0072750
别名信息
- 中文别名 -
  • 伪芥芬胺
- 英文别名 -
  • Spiro[9H-benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridin]-11(1H)-one,3-(b-D-glucopyranosyloxy)-2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a,11b-hexadecahydro-3',6',10,11b-tetramethyl-,(2'R,3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-
  • (3S,3'aS,7'aR,9R)-3',6',10,11b-tetramethyl-3-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]
  • Pseudojervine
  • Spiro[9H-benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridin]-11(1H)-one,3-(b-D-glucopyranosyloxy)-2,3,3'a,4,4',5',6,6',6a,6b,7,7',
  • Spiro[9H-benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridin]-11(1H)-one,3-(b-D-glucopyranosyloxy)-2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a,11b-hexadecahydro-3',6',10,11b-tetramethyl-,(2'R,3S,3'R,3'aS,6'S,
  • Pseudojervin
  • Jervin-3-glucoside
  • O-beta-D-Glucopyranosyljervine
  • 6ZVR3FG6VQ
  • JERVINE, 3-beta-(D-GLUCOPYRANOSYLOXY)-
  • C33H49NO8
  • Q27265794
  • (2'R,3S,3'R,3a'S,6aS,6bS,6'
  • CS-0092570
  • (3S,3'R,3a'S,6aS,6bS,6'S,7a'R,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2,3,3a',4,4',5',6,6a,6b,6',7,7',7a',8,11a,11b-hexadecahydro-3'H-spiro[benzo[a]fluorene-9,2'-furo[3,2-b]pyridin]-11(1H)-one
  • BRN 0072750
  • (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]luorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-uro[3,2-b]pyridine]-11-one
  • PSEUDOJERVINE [MI]
  • (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
  • (2'R,3S,3'R,3a'S,6aS,6bS,6'S,7a'R,11aS,11bR)-3',6',10,11b-Tetramethyl-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,3,3a',4,4',5',6,6a,6b,6',7,7',7a',8,11a,11b-hexadecahydro-3'H-spiro[benzo[a]fluorene-9,2'-furo[3,2
  • HY-127063
  • NS00094303
  • 36069-05-3
  • AC-34357
  • CHEMBL2296489
  • Veratraman-11-one, 17,23-epoxy-3-(beta-D-glucopyranosyloxy)-, (3-beta,23-beta)-
  • CHEBI:184091
  • AKOS030496277
  • UNII-6ZVR3FG6VQ
  • DTXSID60957480
  • 11-Oxo-17,23-epoxyveratraman-3-yl hexopyranoside
  • 3beta-(D-glucopyranosyloxy)-jervine
  • Jervine 3-O-beta-D-glucopyranoside
物化性质
实验特性
折射率 1.5960 (estimate)
沸点 643.44°C (rough estimate)
熔点 300-301° (dec)
比旋光度 D25 -133° (c = 0.48 in 1:3 ethanol-chloroform)
密度 1.1485 (rough estimate)
计算特性
精确分子量 587.34581752 g/mol
氢键供体数量 5
氢键受体数量 9
可旋转化学键数量 3
同位素质量 587.34581752 g/mol
重原子数量 42
复杂度 1170
同位素原子数量 0
确定原子立构中心数量 15
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 138
分子量 587.7
专业数据库参考
PubChemId 16398499
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