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26-脱氧升麻素苷(SH) | 214146-75-5

26-脱氧升麻素苷(SH)结构式图片|214146-75-5结构式图片
26-脱氧升麻素苷(SH)
26-Deoxycimicifugoside
214146-75-5
C37H54O10
658.8187
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:26-脱氧升麻素苷(SH)结构式
72941763
简介
26-Deoxycimicifugoside 是一种三萜木糖,分离于 Cimicifuga racemosa。
名称和标识符
InChIKey PBKJAWKRZRAQQO-UHFFFAOYSA-N
Inchi 1S/C37H54O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h9,18,20-22,24-30,39-41H,8,10-17H2,1-7H3
SMILES O1C2(C3([H])C(C([H])([H])[H])(C([H])([H])O2)O3)C([H])([H])C([H])(C([H])([H])[H])C2([H])C1([H])C([H])([H])C1(C([H])([H])[H])C2(C([H])([H])[H])C([H])(C([H])([H])C23C1=C([H])C([H])([H])C1([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])(C([H])([H])C([H])([H])C21C3([H])[H])OC1([H])C([H])(C([H])(C([H])(C([H])([H])O1)O[H])O[H])O[H])OC(C([H])([H])[H])=O
别名信息
- 中文别名 -
  • 26-脱氧升麻苷
  • 26-脱氧升麻素苷(SH)
  • (3beta,12beta,16beta,23S,24R,25R)-12-(乙酰氧基)-16,23:23,26:24,25-三环氧-9,19-环羊毛甾-7-烯-3-基 beta-D-吡喃木糖苷
- 英文别名 -
  • b-D-Xylopyranoside, (3b,12b,16b,23S,24R,25R)-12-(acetyloxy)-16,23:23,26:24,25-triepoxy-9,19-cyclolanost-7-en-3-yl
  • 26-Deoxycimicifugoside
  • DEOXYCIMICIFUGOSIDE, 26-(SH)
  • DEOXYCIMICIFUGOSIDE, 26-(SH)(PLEASE CALL)
  • 7,8-Didehydro-27-deoxyactein
  • UNII-9H7XN615A3
  • [1,4',6',12',17',17'-Hexamethyl-18'-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[3,6-dioxabicyclo[3.1.0]hexan
  • HY-N5088
  • AKOS040760206
  • 26-DEOXYCIMICIFUGOSIDE, (-)-
  • 9H7XN615A3
  • MS-31005
  • CS-0032406
  • beta-D-Xylopyranoside, (3beta,12beta,16beta,23S,24R,25R)-12-(acetyloxy)-16,23:23,26:24,25-triepoxy-9,19-cyclolanost-7-en-3-yl
  • .BETA.-D-XYLOPYRANOSIDE, (3.BETA.,12.BETA.,16.BETA.,23S,24R,25R)-12-(ACETYLOXY)-16,23:23,26:24,25-TRIEPOXY-9,19-CYCLOLANOST-7-EN-3-YL
  • Q27272561
  • 26-DEOXYCIMICIFUGOSIDE (CONSTITUENT OF BLACK COHOSH)
  • PD171926
  • [(1R,1'S,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-yl] acetate
  • 26-DEOXYCIMICIFUGOSIDE (CONSTITUENT OF BLACK COHOSH) [DSC]
  • 214146-75-5
  • (-)-26-Deoxycimicifugoside
物化性质
实验特性
LogP 3.63030
PSA 136.44000
熔点 260-262 ºC (acetonitrile water )
溶解度 Insuluble (8.6E-3 g/L) (25 ºC),
颜色与性状 Powder
密度 1.34±0.1 g/cm3 (20 ºC 760 Torr),
计算特性
精确分子量 658.37200
氢键供体数量 3
氢键受体数量 10
可旋转化学键数量 4
同位素质量 658.37169792 g/mol
重原子数量 47
复杂度 1410
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 13
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) 3.1
拓扑分子极性表面积 136
分子量 658.8
专业数据库参考
PubChemId 72941763
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