戊曲酯结构式

中文名称：戊曲酯

英文名称：Valepotriate

CAS No.：18296-44-1
分子式：C₂₂H₃₀O₈ 分子量：422.4688

戊曲酯数据

Mol:

  0  0  0  0  0
    4.8562    7.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    6.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    4.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642    3.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642    2.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449    2.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3835    3.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7432    4.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 10  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  9  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 23 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30  8  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。

戊曲酯 Smile 编码:

CC(CC(OC1OC=C(COC(=O)C)C2C1C1(C(C=2)OC(CC(C)C)=O)CO1)=O)C

戊曲酯 InChi 编码:

1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1

戊曲酯 InChiKey 编码:

BDIAUFOIMFAIPU-KVJIRVJXSA-N

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