4,4',4''-((1S,3S,5S)-Adamantane-1,3,5-triyl)trianiline结构式

4,4',4''-((1S,3S,5S)-Adamantane-1,3,5-triyl)trianiline
英文名称:4,4',4''-((1S,3S,5S)-Adamantane-1,3,5-triyl)trianiline
CAS No.:1298062-84-6
分子式:C28H31N3 分子量:409.565846681595
4,4',4''-((1S,3S,5S)-Adamantane-1,3,5-triyl)trianiline 数据
Mol:
.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790    0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480   -2.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975    1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472   -0.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4799   -2.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1295    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2551   -3.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060    0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2210   -3.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    3.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  4  8  1  0
  4  9  1  0
  4 11  1  0
  4 14  1  0
  5  8  1  0
  5 10  1  0
  5 12  1  0
  5 15  1  0
  6  9  1  0
  6 10  1  0
  6 13  1  0
  6 16  1  0
  7 11  1  0
  7 12  1  0
  7 13  1  0
 14 17  2  0
 14 20  1  0
 15 18  2  0
 15 21  1  0
 16 19  2  0
 16 22  1  0
 17 23  1  0
 18 24  1  0
 19 25  1  0
 20 26  2  0
 21 27  2  0
 22 28  2  0
 23 29  2  0
 24 30  2  0
 25 31  2  0
 26 29  1  0
 27 30  1  0
 28 31  1  0
M  END                                
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4,4',4''-((1S,3S,5S)-Adamantane-1,3,5-triyl)trianiline Smile 编码:
NC1C=CC(=CC=1)C12CC3CC(C4C=CC(=CC=4)N)(CC(C4C=CC(=CC=4)N)(C3)C1)C2
4,4',4''-((1S,3S,5S)-Adamantane-1,3,5-triyl)trianiline InChi 编码:
1S/C28H31N3/c29-23-7-1-20(2-8-23)26-13-19-14-27(16-26,21-3-9-24(30)10-4-21)18-28(15-19,17-26)22-5-11-25(31)12-6-22/h1-12,19H,13-18,29-31H2
4,4',4''-((1S,3S,5S)-Adamantane-1,3,5-triyl)trianiline InChiKey 编码:
NQMCPETYSRIHER-UHFFFAOYSA-N