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613-31-0

9,10-二氢蒽(613-31-0)质谱(MS)

产品名称:9,10-二氢蒽

CAS:613-31-0

分子式:C14H12

分子量: 180.25

InChI:InChI=1S/C14H12/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-8H,9-10H2

InChIKey: WPDAVTSOEQEGMS-UHFFFAOYSA-N

Smiles:C1=C2C(CC3=C(C2)C=CC=C3)=CC=C1

  • 图谱
    Mass

    MS-NW-1882          
    9,10-dihydroanthracene
    C14H12              (Mass of molecular ion:    180)
    

       Source Temperature: 240 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          39.0       2.2
          50.0       1.8
          51.0       3.0
          62.0       1.6
          63.0       5.1
          64.0       1.0
          74.0       2.0
          75.0       3.9
          76.0      13.0
          76.5       1.8
          77.0       2.0
          82.5       3.4
          87.0       1.9
          88.0       7.1
          88.5       2.1
          89.0      20.6
          89.5       5.4
          90.0       4.4
         115.0       1.6
         126.0       1.6
         127.0       1.2
         128.0       1.2
         139.0       1.8
         150.0       2.8
         151.0       5.7
         152.0       8.2
         153.0       1.6
         163.0       1.0
         165.0      19.6
         166.0       2.8
         175.0       1.3
         176.0      10.7
         177.0       7.6
         178.0      51.0
         179.0      94.6
         180.0     100.0
         181.0      14.1
         182.0       1.0
    

parameter in cyclohexane

400 MHz in CDCl3

parameter in CCl4

parameter in CDCl3

parameter in acetone-d6

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    1H NMR 300 MHz
    C14 H12 0.499 mol% in cyclohexane
    9,10-dihydroanthracene
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 7.127 D(B) 7.041 J(A,A') 0.58 J(A,B) 7.66 J(A,B') 1.37 J(A',B) 1.37 J(A',B') 7.66 J(B,B') 7.33 D(C) 3.800 DOURIS,J. & MATHIEU,A. BULL.SOC.CHIM.FR. 1971, 3367

         Hz     ppm     Int.
    

       2147.63   7.159     11
       2146.40   7.155     14
       2143.22   7.144    149
       2139.82   7.133    197
       2137.90   7.126    143
       2137.21   7.124    148
       2134.15   7.114    278
       2130.56   7.102     48
       2119.88   7.066     48
       2116.29   7.054    269
       2113.24   7.044    146
       2112.48   7.042    142
       2110.59   7.035    199
       2107.19   7.024    148
       2104.04   7.013     14
       2102.81   7.009     11
       1140.01   3.800   1000
    

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    1H NMR 399.65 MHz
    C14 H12 12.5 mg : 0.5 ml CDCl3
    9,10-dihydroanthracene
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.290 B 7.192 C 3.937

         Hz     ppm     Int.
    

       2922.12   7.312     31
       2918.58   7.303    253
       2915.28   7.295    268
       2913.33   7.290    263
       2909.67   7.281    356
       2905.88   7.272     56
       2881.96   7.212     56
       2877.93   7.202    453
       2874.63   7.193    286
       2872.44   7.188    340
       2869.02   7.179    359
       2865.48   7.170     22
       2864.99   7.169     21
       1573.61   3.938   1000
    

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    1H NMR 300 MHz
    C14 H12 0.951 mol% in CCl4
    9,10-dihydroanthracene
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 7.131 D(B) 7.047 J(A,A') 0.59 J(A,B) 7.43 J(A,B') 1.29 J(A',B) 1.29 J(A',B') 7.43 J(B,B') 7.34 D(C) 3.807 DOURIS,J. & MATHIEU,A. BULL.SOC.CHIM.FR. 1971, 3365

         Hz     ppm     Int.
    

       2148.75   7.162     10
       2147.54   7.158     13
       2144.26   7.148    154
       2140.96   7.137    200
       2139.12   7.130    145
       2138.46   7.128    149
       2135.50   7.118    279
       2131.82   7.106     47
       2121.59   7.072     46
       2117.94   7.060    279
       2114.98   7.050    149
       2114.32   7.048    145
       2112.48   7.042    200
       2109.18   7.031    158
       2105.90   7.020     14
       2104.68   7.016     10
       1142.10   3.807   1000
    

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    1H NMR 300 MHz
    C14 H12 in CDCl3
    9,10-dihydroanthracene
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 7.14 D(B) 7.22 J(A,A') 0.5 J(A,B) 7.6 J(A,B') 1.3 J(A',B) 1.3 J(A',B') 7.6 J(B,B') 6.9 D(C) 3.83 SHARPLESS,N.E. & BRADLEY,R.B. ORG.MAGN.RESON. 6, 115 (1974)

         Hz     ppm     Int.
    

       2175.09   7.250     12
       2174.00   7.247     15
       2171.11   7.237    148
       2167.80   7.226    191
       2165.81   7.219    140
       2165.08   7.217    146
       2162.15   7.207    281
       2158.75   7.196     62
       2149.28   7.164     62
       2145.88   7.153    281
       2142.96   7.143    146
       2142.22   7.141    140
       2140.23   7.134    191
       2136.92   7.123    148
       2134.03   7.113     15
       2132.94   7.110     12
       1149.00   3.830   1000
    

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    1H NMR 300 MHz
    C14 H12 1.077 mol% in acetone-d6
    9,10-dihydroanthracene
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 7.233 D(B) 7.120 J(A,A') 0.21 J(A,B) 7.34 J(A,B') 1.36 J(A',B) 1.36 J(A',B') 7.34 J(B,B') 7.42 D(C) 3.845 DOURIS,J. & MATHIEU,A. BULL.SOC.CHIM.FR. 1971, 3365

         Hz     ppm     Int.
    

       2178.46   7.262     15
       2174.67   7.249    175
       2171.36   7.238    211
       2169.17   7.231    175
       2165.96   7.220    282
       2161.95   7.206     51
       2143.99   7.147     51
       2139.98   7.133    274
       2136.77   7.123    175
       2134.57   7.115    211
       2131.27   7.104    175
       2127.45   7.091     15
       1153.50   3.845   1000
    

in CDCl3

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CCl4 solution

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KBr disc

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nujol mull

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ANION RADICAL, REDUCTION WITH K IN DME, -86C

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