1,5-二咖啡酰奎宁酸结构式

中文名称:1,5-二咖啡酰奎宁酸
英文名称:1,3-Dicaffeoylquinic acid
CAS No.:19870-46-3
分子式:C25H24O12 分子量:516.4509
1,5-二咖啡酰奎宁酸 数据
Mol:
   6.0010   -1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8312    2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8312    2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3312    3.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3312    3.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8312    3.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8312    3.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1     0  0
  1 20  1  0     0  0
 15  2  1  6     0  0
  2 21  1  0     0  0
 17  3  1  1     0  0
 18  4  1  1     0  0
  5 19  1  0     0  0
  6 19  2  0     0  0
  7 20  2  0     0  0
  8 21  2  0     0  0
  9 32  1  0     0  0
 10 34  1  0     0  0
 11 36  1  0     0  0
 12 37  1  0     0  0
 13 14  1  0     0  0
 13 16  1  0     0  0
 13 19  1  0     0  0
 14 15  1  0     0  0
 15 17  1  0     0  0
 16 18  1  0     0  0
 17 18  1  0     0  0
 20 22  1  0     0  0
 21 23  1  0     0  0
 22 24  2  0     0  0
 23 25  2  0     0  0
 24 26  1  0     0  0
 25 27  1  0     0  0
 26 28  2  0     0  0
 26 29  1  0     0  0
 27 30  2  0     0  0
 27 31  1  0     0  0
 28 32  1  0     0  0
 29 33  2  0     0  0
 30 34  1  0     0  0
 31 35  2  0     0  0
 32 36  2  0     0  0
 33 36  1  0     0  0
 34 37  2  0     0  0
 35 37  1  0     0  0
M  END                                
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1,5-二咖啡酰奎宁酸 Smile 编码:
O(C(/C=C/C1C=CC(=C(C=1)O)O)=O)[C@@]1(C(=O)O)C[C@H]([C@H]([C@@H](C1)OC(/C=C/C1C=CC(=C(C=1)O)O)=O)O)O
1,5-二咖啡酰奎宁酸 InChi 编码:
1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1
1,5-二咖啡酰奎宁酸 InChiKey 编码:
YDDUMTOHNYZQPO-PSEXTPKNSA-N