NND-10038结构式

NND-10038
中文名称:NND-10038
英文名称:NND-10038
CAS No.:118658-99-4
分子式:C45H54Cl4N10O4 分子量:940.79
NND-10038 数据
Mol:
343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1982   -0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3850   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3151   -1.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404   -2.3367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858   -2.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -1.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3297   -1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1968   -2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0808   -1.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9181   -2.3367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7990   -1.9966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5764   -2.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9425   -1.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644   -3.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0622   -3.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -1.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7636   -5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9886   -5.1750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4636   -6.3750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0136   -6.3750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 29  1  0  0  0  0
 23  9  1  0  0  0  0
 24 22  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 50  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 44  1  0  0  0  0
 33 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 43  1  0  0  0  0
 36 37  1  0  0  0  0
 36 43  1  0  0  0  0
 37 38  2  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 55  2  0  0  0  0
 41 39  2  0  0  0  0
 41 42  1  0  0  0  0
 42 36  2  0  0  0  0
 44 45  2  0  0  0  0
 45 35  1  0  0  0  0
 46 47  1  0  0  0  0
 46 57  1  0  0  0  0
 47 48  1  0  0  0  0
 49 15  1  0  0  0  0
 49 48  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 58  1  0  0  0  0
 54 31  2  0  0  0  0
 56 53  1  0  0  0  0
 59 46  1  0  0  0  0
 18 54  1  0     0  0
 55 25  1  0     0  0
M  CHG  4   3   1   9   1  60  -1  61  -1
M  END                                
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NND-10038 Smile 编码:
C1[N+](C2=C(C)C(/N=N/C3=CC=C(C=C3)CC3=CC=C(/N=N/C4=C(N(C(=O)C([N+]5=CC=CC=C5)=C4C)CCCN(C)C)O)C=C3)=C(O)N(CCCN(C)C)C2=O)=CC=CC=1.[Cl-].[Cl-].Cl.Cl
NND-10038 InChi 编码:
1S/C46H51N9O4.4ClH/c1-33-39(43(56)54(29-13-23-50(3)4)45(58)41(33)52-25-9-7-10-26-52)32-47-37-19-15-35(16-20-37)31-36-17-21-38(22-18-36)48-49-40-34(2)42(53-27-11-8-12-28-53)46(59)55(44(40)57)30-14-24-51(5)6;;;;/h7-12,15-22,25-28,32H,13-14,23-24,29-31H2,1-6H3;4*1H
NND-10038 InChiKey 编码:
VBTDUJIIUDFFQX-UHFFFAOYSA-N