去甲蟛蜞菊内酯-7-硫酸酯结构式

去甲蟛蜞菊内酯-7-硫酸酯
中文名称:去甲蟛蜞菊内酯-7-硫酸酯
英文名称:Demethylwedelolactone Sulfate
CAS No.:1318240-80-0
分子式:C15H8O10S 分子量:380.2830
去甲蟛蜞菊内酯-7-硫酸酯 数据
Mol:
  0  0  0  0  0  0  0  0  0
    8.9580    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7809    0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1733    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9962    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7427    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    2.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9198    3.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5274    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  2  0  0  0  0
 12  6  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 15  4  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  2  0  0  0  0
 25 18  1  0  0  0  0
 26 25  1  0  0  0  0
 26  1  1  0  0  0  0
 26 16  2  0  0  0  0
M  END                                
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去甲蟛蜞菊内酯-7-硫酸酯 Smile 编码:
C1(C2=C(OC3C2=CC(O)=C(O)C=3)C2C(=CC(=CC=2O)OS(=O)(=O)O)O1)=O
去甲蟛蜞菊内酯-7-硫酸酯 InChi 编码:
1S/C15H8O10S/c16-7-3-6-10(4-8(7)17)23-14-12(6)15(19)24-11-2-5(25-26(20,21)22)1-9(18)13(11)14/h1-4,16-18H,(H,20,21,22)
去甲蟛蜞菊内酯-7-硫酸酯 InChiKey 编码:
PHQCOGFAQDXAHJ-UHFFFAOYSA-N