1-金剛烷甲酸(828-51-3)核磁圖(¹HNMR)

產品名稱:1-金剛烷甲酸

CAS:828-51-3

分子式:C11H16O2

分子量: 180.24

InChI:InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)

InChIKey: JIMXXGFJRDUSRO-UHFFFAOYSA-N

Smiles:C12(C(O)=O)CC3CC(CC(C3)C1)C2

Mass

MS-NW-2371          
tricyclo(3.3.1.1(3,7))decane-1-carboxylic acid
C11H16O2            (Mass of molecular ion:    180)

   Source Temperature: 280 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      18.0       4.9
      27.0       2.5
      28.0       1.1
      29.0       1.6
      39.0       4.7
      41.0       6.0
      51.0       1.3
      53.0       2.6
      55.0       3.7
      56.0       1.4
      65.0       1.8
      66.0       1.0
      67.0       6.7
      69.0       1.7
      77.0       5.5
      78.0       2.5
      79.0      19.7
      80.0       2.9
      81.0       5.2
      91.0       5.1
      92.0       2.6
      93.0      16.8
      94.0       2.3
      95.0       2.2
     105.0       1.2
     107.0       5.6
     134.0       1.1
     135.0     100.0
     136.0      14.0
     180.0       3.2

400 MHz in CDCl3

90 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₁ H₁₆ O₂	0.043 g : 0.5 ml CDCl₃
tricyclo(3.3.1.1(3,7))decane-1-carboxylic acid

    Assign.     Shift(ppm)

      A            11.
      B             2.026
      C             1.911
      D             1.72
     
     J(B,C)=2.9HZ.

     Hz     ppm     Int.

    809.60   2.026    295
    783.04   1.960     22
    765.27   1.915   1000
    762.34   1.908    833
    711.05   1.780     21
    702.08   1.757     96
    699.51   1.751     82
    688.89   1.724    445
    687.42   1.721    452
    685.04   1.715    414
    675.33   1.690     47
    674.42   1.688     47
    672.59   1.683     67
    672.04   1.682     67
    669.11   1.675     37

¹H NMR	89.56 MHz
C₁₁ H₁₆ O₂	0.051 g : 0.5 ml CDCl₃
tricyclo[3.3.1.1(3,7)]decane-1-carboxylic acid

    Assign.     Shift(ppm)

      A            11.62
      B             2.01
      C             1.92
      D             1.72

     Hz     ppm     Int.

   1041.81  11.633     49
   1040.70  11.621     57
   1040.14  11.614     58
   1039.35  11.606     56
   1038.95  11.601     55
   1036.18  11.570     30
    188.60   2.106     44
    181.46   2.027    218
    180.11   2.012    206
    179.32   2.003    211
    178.77   1.997    210
    176.70   1.973    169
    172.66   1.928   1000
    170.20   1.901    621
    164.40   1.836     35
    163.93   1.831     31
    156.63   1.749    485
    154.01   1.720    734

in CDCl3