番泻苷元A结构式

中文名称：番泻苷元A

英文名称：Sennidin A

CAS No.：641-12-3
分子式：C₃₀H₁₈O₁₀ 分子量：538.4579

番泻苷元A 数据

Mol:

 0  0  0
    8.1591   10.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5189    9.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1590   12.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998    8.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188    7.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589    8.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193    5.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790    5.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790    3.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193    2.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597    3.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597    5.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17  6  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20  4  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 27 31  2  0  0  0  0
 31 22  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 21  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

如需查看或获取完整mol文件，请关注官方微信公众号（微信搜一搜：Chem960），回复CAS号+“mol”（如回复：98-98-6 mol）免费获取。

番泻苷元A Smile 编码:

OC(C1C=C(O)C2=C(C(C3C4C=CC=C(O)C=4C(=O)C4C(=CC(=CC3=4)C(=O)O)O)C3C=CC=C(O)C=3C2=O)C=1)=O

番泻苷元A InChi 编码:

1S/C30H18O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,21-22,31-34H,(H,37,38)(H,39,40)

番泻苷元A InChiKey 编码:

JPMRHWLJLNKRTJ-UHFFFAOYSA-N

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