(+)-丁苯那嗪结构式

中文名称:(+)-丁苯那嗪
英文名称:(+)-Tetrabenazine
CAS No.:1026016-83-0
分子式:C19H27NO3 分子量:317.4226
(+)-丁苯那嗪 数据
Mol:
4    4.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5204    3.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8800    2.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2397    3.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1607    2.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1607    0.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8010    3.1400    0.0000 C   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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15  5  1  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 10  2  0  0  0  0
M  END                                
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(+)-丁苯那嗪 Smile 编码:
CC(C[C@H]1CN2[C@H](C3=CC(OC)=C(OC)C=C3CC2)CC1=O)C
(+)-丁苯那嗪 InChi 编码:
1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1
(+)-丁苯那嗪 InChiKey 编码:
MKJIEFSOBYUXJB-GDBMZVCRSA-N