β-番茄碱苷结构式

β-番茄碱苷
中文名称:β-番茄碱苷
英文名称:β-Tomatine
CAS No.:17406-46-1
分子式:C45H75NO17 分子量:902.073
β-番茄碱苷 数据
Mol:
 3.5021    4.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725    6.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878    7.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4324    7.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104    9.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334   11.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634   11.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788   12.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193   13.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599   14.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641   14.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645   15.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341   14.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940   14.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2188   12.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2580   11.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3661   10.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5504   11.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3667   12.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0070   13.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0070   14.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  5 14  1  0  0  0  0
 14  1  1  0  0  0  0
 14 15  1  0  0  0  0
 15  7  1  0  0  0  0
 15 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 28  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 37  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 48  1  0  0  0  0
 57 58  1  0  0  0  0
 20 59  1  0  0  0  0
 59 24  1  0  0  0  0
 59 60  1  0  0  0  0
 17 61  1  0  0  0  0
 61 59  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63  1  1  0  0  0  0
M  END                                
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β-番茄碱苷 Smile 编码:
C12(CCC3C4(C)CCC(OC5C(C(C(OC6C(OC7C(O)C(O)C(O)C(CO)O7)C(O)C(O)C(CO)O6)C(CO)O5)O)O)CC4CCC3C1CC1C2C(C)C2(NCC(C)CC2)O1)C
β-番茄碱苷 InChi 编码:
InChI=1/C45H75NO17/c1-19-7-12-45(46-15-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(56)35(54)38(29(18-49)60-40)61-42-39(34(53)32(51)28(17-48)59-42)62-41-36(55)33(52)31(50)27(16-47)58-41/h19-42,46-56H,5-18H2,1-4H3/t19-,20+,21+,22+,23-,24+,25-,26-,27-,28+,29+,30-,31-,32-,33+,34-,35+,36-,37+,38-,39+,40+,41-,42-,43+,44+,45+/m0/s1
β-番茄碱苷 InChiKey 编码:
DMUPZSDWJVULSC-DSKHDKCASA-N