假荆芥属苷结构式

假荆芥属苷
中文名称:假荆芥属苷
英文名称:Nepitrin
CAS No.:569-90-4
分子式:C22H22O12 分子量:478.4029
假荆芥属苷 数据
Mol:
 0  0  0  0  0  0  0  0  0  0
    9.5204    2.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1608    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8010    2.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1609    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    1.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806   13.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4402   14.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7999   13.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1595   14.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4402   15.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   14.1319    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  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15  9  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  2  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31  3  1  0  0  0  0
 31 32  1  6  0  0  0
 30 33  1  1  0  0  0
 29 34  1  6  0  0  0
M  END                                
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假荆芥属苷 Smile 编码:
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC2C(OC)=C(O)C3=C(O=C(C4=CC(O)=C(O)C=C4)C=C3=O)C=2)O1
假荆芥属苷 InChi 编码:
1S/C22H22O12/c1-31-21-14(33-22-20(30)19(29)17(27)15(7-23)34-22)6-13-16(18(21)28)11(26)5-12(32-13)8-2-3-9(24)10(25)4-8/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22-/m1/s1
假荆芥属苷 InChiKey 编码:
DMXHXBGUNHLMQO-IWLDQSELSA-N