长春新碱结构式

中文名称:长春新碱
英文名称:Vincristine
CAS No.:57-22-7
分子式:C46H56N4O10 分子量:824.9577
长春新碱 数据
Mol:
0  0  0  0  0  0  0  0  0  0
    6.2866   11.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822   11.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179   12.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464    9.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5419    7.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    7.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614    6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843    4.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4654    6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    6.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    4.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0277    6.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5891    6.8510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6666    5.5816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3124    3.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7501    3.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266    5.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735    6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1734    7.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  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  2  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
 14 15  1  0  0  0  0
 15  3  1  0  0  0  0
 14 16  1  0  0  0  0
 16  6  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 10  1  0  0  0  0
  9 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 30  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 28  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 32 41  1  1  0  0  0
 32 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 42 47  1  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 48 53  1  0  0  0  0
 53 54  1  6  0  0  0
 54 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 31  1  0  0  0  0
 56 57  1  6  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 53  1  0  0  0  0
 58 62  1  0  0  0  0
 62 63  1  0  0  0  0
 31 63  1  1  0  0  0
M  END                                
  如需查看或获取完整mol文件,请关注官方微信公众号(微信搜一搜:Chem960),回复CAS号+“mol”(如回复:98-98-6 mol)免费获取。
长春新碱 Smile 编码:
O(C(C([H])([H])[H])=O)[C@@]1([H])[C@](C(=O)OC([H])([H])[H])([C@@]2([H])[C@@]3(C4=C([H])C([C@]5(C(=O)OC([H])([H])[H])C6=C(C7=C([H])C([H])=C([H])C([H])=C7N6[H])C([H])([H])C([H])([H])N6C([H])([H])[C@](C([H])([H])C([H])([H])[H])(C([H])([H])[C@@]([H])(C6([H])[H])C5([H])[H])O[H])=C(C([H])=C4N2C([H])=O)OC([H])([H])[H])C([H])([H])C([H])([H])N2C([H])([H])C([H])=C([H])[C@]1(C([H])([H])C([H])([H])[H])[C@]23[H])O[H]
长春新碱 InChi 编码:
1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1
长春新碱 InChiKey 编码:
OGWKCGZFUXNPDA-XQKSVPLYSA-N