番泻苷 A结构式

中文名称：番泻苷 A

英文名称：Sennoside A

CAS No.：81-27-6
分子式：C₄₂H₃₈O₂₀ 分子量：862.739134311676

番泻苷 A 数据

Mol:

 -8.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 29 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 37 50  2  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  2  0
 54 55  1  0
 54 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 57 60  1  0
 60 61  2  0
 60 62  1  0
 31  4  1  0
 30  8  1  0
 11 28  1  0
 23 14  1  0
 59 32  1  0
 33 50  1  0
 48 39  1  0
 59 53  1  0
M  END

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番泻苷 A Smile 编码:

O=C(C1C=C2C(C(C3C(C2C2C4C(=C(C=C(C(O)=O)C=4)O)C(=O)C4C2=CC=CC=4OC2C(O)C(O)C(O)C(CO)O2)=CC=CC=3OC2C(O)C(O)C(O)C(CO)O2)=O)=C(O)C=1)O

番泻苷 A InChi 编码:

1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)

番泻苷 A InChiKey 编码:

IPQVTOJGNYVQEO-UHFFFAOYSA-N

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