86436-19-3

(+)-1,6-双-(2-氯苯基)-1,6-二苯基-2,4-己二炔-1,6-二醇(86436-19-3)质谱(MS)

产品名称:(+)-1,6-双-(2-氯苯基)-1,6-二苯基-2,4-己二炔-1,6-二醇

分子式:C30H20Cl2O2

分子量: 483.38

InChI:InChI=1S/C30H20Cl2O2/c31-27-19-9-7-17-25(27)29(33,23-13-3-1-4-14-23)21-11-12-22-30(34,24-15-5-2-6-16-24)26-18-8-10-20-28(26)32/h1-10,13-20,33-34H/t29-,30-/m0/s1

InChIKey: CJETXAUUVYDHTN-KYJUHHDHSA-N

Smiles:[C@](C1=CC=CC=C1Cl)(C1=CC=CC=C1)(O)C#CC#C[C@@](C1=CC=CC=C1Cl)(C1=CC=CC=C1)O

Mass

MS-IW-4043          
(+)-1,6-bis(o-chlorophenyl)-1,6-diphenyl-2,4-hexadiyne-1,6-diol
C30H20Cl2O2         (Mass of molecular ion:    482)

   Source Temperature: 180 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      18.0       5.1
      39.0       1.0
      49.0       1.7
      50.0       8.1
      51.0      11.3
      63.0       1.9
      74.0       2.3
      75.0      10.2
      76.0       7.3
      77.0      46.2
      78.0       4.1
      87.0       1.6
      88.0       3.3
      93.5       1.0
      94.0       1.6
      99.0       1.3
     100.0       3.1
     100.5       1.6
     101.0       9.0
     101.5       2.0
     105.0     100.0
     105.5       1.0
     106.0       8.7
     106.5       2.2
     107.0       1.3
     111.0      16.9
     112.0       1.9
     113.0       5.6
     125.0       1.7
     126.0       4.3
     127.0       2.1
     137.0       1.4
     139.0      51.2
     140.0       4.1
     141.0      16.6
     142.0       1.3
     150.0       1.3
     151.0       2.4
     152.0       4.3
     153.0       1.9
     154.0       4.4
     155.0       3.1
     160.0       1.6
     163.0       1.1
     176.0       1.0
     180.0       1.1
     181.0       4.8
     187.0       1.2
     188.0       5.5
     189.0       2.8
     190.0       2.0
     199.0       1.0
     200.0       3.9
     201.0       5.6
     202.0      32.2
     203.0      21.0
     204.0       3.3
     211.0       1.8
     212.0       1.5
     213.0       5.5
     214.0       1.6
     215.0       1.4
     216.0      42.9
     217.0       6.4
     218.0      14.2
     219.0       2.1
     230.0       3.7
     231.0      40.1
     232.0       7.4
     238.0       1.4
     249.0       1.9
     265.0       4.6
     266.0       1.3
     267.0       1.6
     343.0       1.7

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₃₀ H₂₀ Cl₂ O₂	0.039 g : 0.5 ml CDCl₃
(+)-1,6-bis(o-chlorophenyl)-1,6-diphenyl-2,4-hexadiyne-1,6-diol

    Assign.     Shift(ppm)

      A             7.885
      B             7.472
      C          7.48 to 7.46
      D             7.29
      E             3.26

     Hz     ppm     Int.

   3156.37   7.898    181
   3155.27   7.896    142
   3154.91   7.895    155
   3151.49   7.886     55
   3150.15   7.883     56
   3148.93   7.880    171
   3148.56   7.879    189
   3146.61   7.874    173
   2993.65   7.491     50
   2991.94   7.487    274
   2989.75   7.481    189
   2987.79   7.477    121
   2986.69   7.474    126
   2985.84   7.472    169
   2983.89   7.467    387
   2982.30   7.463    360
   2980.22   7.458     41
   2979.13   7.455     45
   2937.99   7.352     68
   2936.28   7.348     51
   2934.08   7.342    185
   2932.25   7.338    187
   2931.15   7.335    173
   2929.69   7.331    397
   2927.25   7.325    262
   2926.27   7.323    201
   2925.42   7.320    465
   2924.44   7.318    362
   2923.34   7.315    625
   2922.97   7.314    621
   2921.75   7.311    664
   2918.70   7.304    351
   2916.87   7.299    150
   2912.60   7.288    243
   2910.77   7.284    266
   2908.33   7.278     72
   2905.88   7.272    126
   2904.42   7.268    105
   2903.44   7.265    174
   2897.71   7.251     74
   2896.00   7.247     65
   1301.51   3.257   1000

in CDCl3

KBr disc

nujol mull

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