卡西林D结构式

卡西林D
中文名称:卡西林D
英文名称:cassiarin D
CAS No.:1187953-65-6
分子式:C26H23NO6 分子量:445.46392
卡西林D 数据
Mol:
.4405   13.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8017   14.0192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8019   15.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1617   16.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4410   16.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803   15.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7206   16.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597   15.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   16.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600   14.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4405   11.6639    0.0000 C   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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11  5  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  6  1  0  0  0  0
 15 16  2  0  0  0  0
 13 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
 20 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
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 21  2  0  0  0  0
 23 33  1  0  0  0  0
 33 18  1  0  0  0  0
M  END                                
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卡西林D Smile 编码:
CC(CC1C=C(O)C=C2OC(CC3(CC4NC(=CC5=CC(C=C(C=45)O3)=O)C)C)=CC(=O)C=12)=O
卡西林D InChi 编码:
InChI=1S/C26H23NO6/c1-13-4-15-6-18(30)9-23-24(15)20(27-13)12-26(3,33-23)11-19-10-21(31)25-16(5-14(2)28)7-17(29)8-22(25)32-19/h4,6-10,27,29H,5,11-12H2,1-3H3
卡西林D InChiKey 编码:
ATZHUCFEHPLHAQ-UHFFFAOYSA-N