Bromocriptinine结构式

Bromocriptinine
中文名称:Bromocriptinine
英文名称:5'-Isobromocriptine
CAS No.:68944-89-8
分子式:C32H40BrN5O5 分子量:654.59
Bromocriptinine 数据
Mol:
  0  0
    1.2024   -3.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435   -3.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568   -2.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775   -1.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567   -2.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099   -3.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1668   -1.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030   -1.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1483   -1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -0.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2519   -0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901   -0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7693   -0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3268   -3.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669   -0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
  3  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6  5  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10  2  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 14  2  0  0  0  0
 17 21  1  0  0  0  0
 18 16  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  2  0  0  0  0
 21 18  2  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  1  0  0  0
 26 27  1  0  0  0  0
 28 26  1  0  0  0  0
 30 22  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 23  1  0  0  0  0
 33 34  1  1  0  0  0
 33 27  1  0  0  0  0
 35 36  1  0  0  0  0
 35 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 39  1  0  0  0  0
 38 27  1  0  0  0  0
 39 41  1  1  0  0  0
 39 28  1  0  0  0  0
 40 38  2  0  0  0  0
 41 45  1  0  0  0  0
 42 41  1  0  0  0  0
 43  9  1  0  0  0  0
 39  7  1  6     0  0
 26 44  1  6  0  0  0
M  END                                
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Bromocriptinine Smile 编码:
C1C=CC2=C3C(=C(N2)Br)C[C@@]2([H])N(C)C[C@H](C(=O)N[C@@]4(O[C@]5(O)N(C4=O)[C@H](CC(C)C)C(N4[C@@]5([H])CCC4)=O)C(C)C)C=C2C=13
Bromocriptinine InChi 编码:
1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24-,25+,31-,32+/m1/s1
Bromocriptinine InChiKey 编码:
OZVBMTJYIDMWIL-OLFUOBMLSA-N