1401-55-4

单宁酸(1401-55-4)红外图谱(IR1)

分子式:C76H52O46

分子量: 1701.2

InChI:InChI=1/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/s3

InChIKey: LRBQNJMCXXYXIU-LTCKUDAHNA-N

Smiles:[C@H]1(OC(=O)C2C=C(C(O)=C(OC(=O)C3=CC(=C(O)C(O)=C3)O)C=2)O)[C@H](OC(=O)C2C=C(C(O)=C(OC(=O)C3C=C(C(O)=C(O)C=3)O)C=2)O)[C@H](O[C@@H](OC(=O)C2C=C(C(O)=C(OC(=O)C3=CC(=C(O)C(O)=C3)O)C=2)O)[C@@H]1OC(=O)C1C=C(C(O)=C(OC(=O)C2=CC(=C(O)C(O)=C2)O)C=1)O)COC(=O)C1C=C(C(O)=C(OC(=O)C2=CC(=C(O)C(O)=C2)O)C=1)O |&1:0,24,48,50,74,r|

IR1

IR2

Mass

                    

                    (Mass of molecular ion:      0)

   Source Temperature: 180 °C
   Sample Temperature: 210 °C
   Direct, 75 eV

      17.0       1.5
      18.0       5.9
      28.0       1.6
      29.0       1.7
      37.0       1.4
      38.0       2.7
      39.0       5.6
      40.0       1.5
      41.0       1.2
      43.0       1.2
      44.0       6.5
      45.0       1.4
      50.0       3.8
      51.0       7.1
      52.0       4.7
      53.0       5.1
      55.0       1.8
      62.0       1.0
      66.0       1.6
      67.0       2.2
      68.0       2.5
      69.0       1.8
      71.0       2.3
      77.0       1.7
      78.0       2.1
      79.0       8.1
      80.0       4.3
      95.0       1.3
      96.0       2.3
      97.0       2.0
     107.0       4.3
     108.0       8.1
     113.0       2.9
     123.0       1.2
     124.0       3.5
     125.0      13.4
     126.0      18.1
     127.0       1.3
     135.0       6.6
     141.0       1.1
     142.0       1.0
     152.0       3.8
     153.0      71.4
     154.0       5.9
     169.0       3.2
     170.0     100.0
     171.0       7.9
     172.0       1.3

KBr disc