23444-71-5 (1,4-萘醌,5,8-二羟基-6-(1-羟基-4-甲基-3-戊烯基)-,6-乙酸酯,(-)-(8CI),1,4-Naphthoquinone,5,8-dihydroxy-6-(1-hydroxy-4-methyl-3-pentenyl)-, 6-acetate, (-)- (8CI))

CAS号:
23444-71-5
中文名称:
1,4-萘醌,5,8-二羟基-6-(1-羟基-4-甲基-3-戊烯基)-,6-乙酸酯,(-)-(8CI)
英文名称:
1,4-Naphthoquinone,5,8-dihydroxy-6-(1-hydroxy-4-methyl-3-pentenyl)-, 6-acetate, (-)- (8CI)
分子式:
C18H18O6
分子量:
330.331925868988

1,4-萘醌,5,8-二羟基-6-(1-羟基-4-甲基-3-戊烯基)-,6-乙酸酯,(-)-(8CI)(23444-71-5)名称与标识符

名称

英文别名:
1,4-Naphthoquinone,5,8-dihydroxy-6-(1-hydroxy-4-methyl-3-pentenyl)-, 6-acetate, (-)- (8CI);NSC 140376;NSC-291844;AKOS015896725;24502-78-1;CHEBI:81069;HY-N2181A;NSC110199;InChI=1/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3;(R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl acetate;BCP18130;CHEMBL28569;Alkannin, monoacetate;acetyl shikonin;WNFXUXZJJKTDOZ-UHFFFAOYSA-;1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl acetate;106295-33-4;1, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-, 2-acetate, (+)-;ARNEBIN 3;23444-71-5;B2703-342008;NSC291844;Shikonin, acetyl;DL-Acetylshikonin;1, 2-[1-(acetyloxy)-4-methyl-3-pentenyl]-5,8-dihydroxy-;B671806K005;NSC140376;1, 2-[1-(acetyloxy)-4-methyl-3-pentenyl]-5,8-dihydroxy-, (R)-;SCHEMBL1240671;C17413;Acetylshikonin;CS-0368744;54984-93-9;NSC-140376;WNFXUXZJJKTDOZ-UHFFFAOYSA-N;1,4-Naphthalenedione, 2-(1-(acetyloxy)-4-methyl-3-pentenyl)-5,8-dihydroxy-;NSC 291844;FS-6968;Q27155025;ALKANNIN MONOACETATE;[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate;2-(1-acetyloxy-4-methyl-3-pentenyl)-5,8-dihydroxy-1,4-naphthoquinone;DTXSID30909976;ARNEBIN-3;

标识符

InChIKey:
WNFXUXZJJKTDOZ-UHFFFAOYSA-N
Inchi:
1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3
SMILES:
O(C(C)=O)C(C/C=C(\C)/C)C1=CC(C2C(=CC=C(C=2C1=O)O)O)=O

1,4-萘醌,5,8-二羟基-6-(1-羟基-4-甲基-3-戊烯基)-,6-乙酸酯,(-)-(8CI)(23444-71-5)物化性质

实验特性

  • LogP : 2.99350
  • PSA : 100.90000

计算特性

  • 精确分子量 : 330.110338
  • 氢键供体数量 : 2
  • 氢键受体数量 : 6
  • 可旋转化学键数量 : 5
  • 同位素质量 : 330.110338
  • 重原子数量 : 24
  • 复杂度 : 599
  • 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 : 1
  • 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) : 3.5
  • 拓扑分子极性表面积 : 101