449729-89-9 ((+)-S-杨梅醇葡萄糖甙,(+)-S-Myricanol glucoside)

(+)-S-杨梅醇葡萄糖甙(449729-89-9)名称与标识符

名称

中文别名:
(+)-S-肉豆蔻糖苷;(+)-S-杨梅醇葡萄糖甙;(+)-S-杨梅醇葡萄糖甙标准品,对照品;
英文别名:
b-D-Glucopyranoside, (11S)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18 ),2,4,6(19),14,16-hexaen-5-yl;(+)-S-Myricanol glucoside;b-D-Glucopyranoside,(11S)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl;b-D-Glucopyranoside,(11S)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2,4...;beta-D-Glucopyranoside (11S)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl;Epimyricanol glucoside;[ "Epimyricanol glucoside" ];CHEBI:169120;AKOS040762823;2-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;Myricanol glucoside;(+)-S-Myricanol 5-beta-D-glucopyranoside;2-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.1^{2,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1(2),?]nonadeca-1(18),2(19),3,5,14,16-hexaen-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol;beta-D-Glucopyranoside, (11R)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl;Myricanol 5-glucoside;449729-89-9;

标识符

InChIKey:
NPSYWDNXSMBWKP-KUKUFDJQSA-N
Inchi:
InChI=1S/C27H36O10/c1-34-25-18-12-15(5-3-4-6-16(29)9-7-14-8-10-19(30)17(18)11-14)24(26(25)35-2)37-27-23(33)22(32)21(31)20(13-28)36-27/h8,10-12,16,20-23,27-33H,3-7,9,13H2,1-2H3
SMILES:
COC1=C2C=C(CCCCC(CCC3=CC2=C(C=C3)O)O)C(=C1OC)OC4C(C(C(C(O4)CO)O)O)O

(+)-S-杨梅醇葡萄糖甙(449729-89-9)物化性质

实验特性

  • LogP : 1.27500
  • PSA : 158.30000
  • 沸点 : 787.6±60.0 °C at 760 mmHg
  • 蒸气压 : 0.0±2.9 mmHg at 25°C
  • 闪点 : 430.1±32.9 °C
  • 颜色与性状 : Powder
  • 密度 : 1.4±0.1 g/cm3

计算特性

  • 精确分子量 : 520.23100
  • 氢键供体数量 : 6
  • 氢键受体数量 : 10
  • 可旋转化学键数量 : 5
  • 同位素质量 : 520.23084734g/mol
  • 重原子数量 : 37
  • 复杂度 : 696
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 6
  • 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) : 2.3
  • 拓扑分子极性表面积 : 158Ų

(+)-S-杨梅醇葡萄糖甙(449729-89-9)参考资料

Reaxys RN:
PubChem CID: