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诺米林酸葡萄糖苷 | 125107-15-5

诺米林酸葡萄糖苷结构式图片|125107-15-5结构式图片
诺米林酸葡萄糖苷
Nomilinic acid glucoside
125107-15-5
C34H48O16
712.73532
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:诺米林酸葡萄糖苷结构式
137326944
名称和标识符
InChIKey MUZNNCNJBAPYJF-UNWTYGGYSA-N
Inchi InChI=1S/C34H48O16/c1-15(36)47-21(12-22(38)39)32(5)18-7-9-31(4,34(27(50-34)28(43)44)33(18,6)20(37)11-19(32)30(2,3)45)26(16-8-10-46-14-16)49-29-25(42)24(41)23(40)17(13-35)48-29/h8,10,14,17-19,21,23-27,29,35,40-42,45H,7,9,11-13H2,1-6H3,(H,38,39)(H,43,44)/t17-,18-,19+,21-,23-,24+,25-,26+,27-,29+,31+,32-,33+,34?/m1/s1
SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[C@H]([C@@]2(CC[C@@H]3[C@@]([C@@H](CC(=O)[C@@]3(C)C32O[C@@H]3C(=O)O)C(O)(C)C)(C)[C@H](OC(=O)C)CC(=O)O)C)C2C=COC=2)O1
别名信息
- 中文别名 -
- 英文别名 -
  • Nomilinic acid glucoside
  • (2'S,3S,4aR,7R,8R,8aR)-8-[(1R)-1-acetyloxy-2-carboxyethyl]-3-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-5-oxospi
  • Limonoic acid, 1-(acetyloxy)-1,4-deepoxy-19-deoxy-O17-beta-D-glucopyranosyl-4-hydroxy-
  • Nomilinic acid 17-beta-D-glucopyranoside
  • Nomilinic acid 17-O-beta-D-glucopyranoside
  • Nomilinic acid 17-O-beta-D-glucoside
  • Spiro(naphthalene-1(2H),2-oxirane)-5-propanoic acid, beta-(acetyloxy)-3-carboxy-2-((S)-3-furanyl(beta-D-glucopyranosyloxy)methyl)octahydro-6-(1-hydroxy-1-methylethyl)-2,5,8a-trimethyl-8-oxo-, (betaR,1R,2S,3S,4aR,5R,6R,8aR)-
  • 125107-15-5
  • (2'S,3S,4R,4Ar,7R,8R,8aR)-8-[(1R)-1-acetyloxy-2-carboxyethyl]-3-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-5-oxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid
  • (2'S,3S,4aR,7R,8R,8aR)-8-[(1R)-1-acetyloxy-2-carboxyethyl]-3-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-5-oxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid
  • DTXSID00925022
  • 5-[1-(Acetyloxy)-2-carboxyethyl]-2-[(furan-3-yl)(hexopyranosyloxy)methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxooctahydro-2H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid
  • Spiro(naphthalene-1(2H),2'-oxirane)-5-propanoic acid, beta-(acetyloxy)-3'-carboxy-2-((S)-3-furanyl(beta-D-glucopyranosyloxy)methyl)octahydro-6-(1-hydroxy-1-methylethyl)-2,5,8a-trimethyl-8-oxo-, (betaR,1R,2S,3'S,4aR,5R,6R,8aR)-
  • CCRIS 6988
  • Nomilinic acid glycoside
  • AKOS040753304
  • AKOS040753304
物化性质
计算特性
精确分子量 712.29423544g/mol
氢键供体数量 7
氢键受体数量 16
可旋转化学键数量 12
同位素质量 712.29423544g/mol
重原子数量 50
复杂度 1350
同位素原子数量 0
确定原子立构中心数量 12
不确定原子立构中心数量 2
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) -0.6
拓扑分子极性表面积 263Ų
国际标准相关数据
EINECS
专业数据库参考
PubChemId 137326944
参考资料
Reaxys RN
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