羊角拗质结构式

中文名称:羊角拗质
英文名称:Ouabain Octahydrate
CAS No.:11018-89-6
分子式:C29H44O12 分子量:584.6525
羊角拗质 数据
Mol:
 0  0  0  0  0  0  0  0  0  0  0
    4.1062    4.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    2.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764    2.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702    1.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441    3.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521    0.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1517    9.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4317    9.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3383    9.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717    9.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7783    9.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0583    9.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9650    9.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2450    9.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 14 13  1  1  0  0  0
 14  3  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 18 30  1  1  0  0  0
  7 31  1  1  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 32  1  0  0  0  0
 38 39  1  1  0  0  0
 37 40  1  1  0  0  0
 36 41  1  6  0  0  0
M  END                                
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羊角拗质 Smile 编码:
OC[C@@]12[C@H]3[C@@H](C[C@]4(C)[C@@H](C5COC(=O)C=5)CC[C@]4(O)[C@@H]3CC[C@]1(O)C[C@@H](O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O1)C[C@H]2O)O.O.O.O.O.O.O.O.O
羊角拗质 InChi 编码:
1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
羊角拗质 InChiKey 编码:
LPMXVESGRSUGHW-HBYQJFLCSA-N