666-99-9

落叶松蕈酸(666-99-9)核磁图(¹HNMR)

分子式:C22H40O7

分子量: 416.55

InChI:InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28)

InChIKey: HZLCGUXUOFWCCN-UHFFFAOYSA-N

Smiles:C(C(O)=O)C(O)(C(O)=O)C(C(O)=O)CCCCCCCCCCCCCCCC

¹HNMR

IR1

IR2

Mass

MS-NW-7192          
2-hydroxy-1,2,3-nonadecanetricarboxylic acid
C22H40O7 3/2H2O     (Mass of molecular ion:    416)

   Source Temperature: 190 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      15.0       1.1
      16.0       1.6
      17.0       4.5
      18.0      20.6
      27.0      15.1
      28.0       7.5
      29.0      38.1
      39.0       9.9
      40.0       2.6
      41.0      74.9
      42.0      14.2
      43.0     100.0
      44.0      36.7
      45.0       1.8
      52.0       1.0
      53.0       8.5
      54.0      12.9
      55.0      65.2
      56.0      15.6
      57.0      51.6
      58.0      28.0
      59.0      21.7
      60.0       3.2
      65.0       1.7
      66.0       1.9
      67.0      19.0
      68.0      11.3
      69.0      30.7
      70.0      10.2
      71.0      22.3
      72.0       1.7
      73.0       4.8
      77.0       1.8
      79.0       6.5
      80.0       5.6
      81.0      18.9
      82.0      13.9
      83.0      20.7
      84.0       9.6
      85.0      10.0
      86.0       1.4
      87.0       7.1
      91.0       1.9
      93.0       5.2
      94.0       6.4
      95.0      16.1
      96.0      12.5
      97.0      19.9
      98.0      22.0
      99.0       3.6
     100.0       2.7
     102.0      23.3
     103.0       7.8
     105.0       1.4
     107.0       4.0
     108.0       3.8
     109.0       9.9
     110.0       5.8
     111.0       8.7
     112.0       7.7
     113.0       4.4
     114.0       1.4
     115.0      24.4
     116.0       2.8
     119.0       1.3
     121.0       4.3
     122.0       4.2
     123.0       6.4
     124.0       4.5
     125.0       4.3
     126.0      18.9
     127.0       3.0
     128.0      12.4
     129.0       6.7
     130.0       1.6
     131.0       1.5
     133.0       1.4
     134.0       1.1
     135.0       3.7
     136.0       3.7
     137.0       5.6
     138.0       5.4
     139.0       5.4
     140.0       7.6
     141.0       5.2
     142.0       1.7
     144.0       2.0
     146.0       6.9
     147.0       4.8
     148.0       1.7
     149.0       2.7
     150.0       4.8
     151.0       4.8
     152.0       5.2
     153.0       3.4
     154.0       4.7
     155.0       2.4
     156.0       1.9
     157.0       1.0
     158.0       1.0
     159.0       1.7
     163.0       2.5
     164.0       2.4
     165.0       2.8
     166.0       3.7
     167.0       2.1
     168.0       3.9
     169.0       1.8
     170.0       5.6
     171.0       1.2
     177.0       2.0
     178.0       2.1
     179.0       2.3
     180.0       2.6
     181.0       1.8
     182.0       1.6
     183.0       1.0
     184.0       6.8
     188.0       1.3
     191.0       1.4
     192.0       1.5
     193.0       1.7
     194.0       2.8
     195.0       1.5
     196.0       1.8
     198.0       1.7
     205.0       1.1
     207.0       1.2
     208.0       1.0
     210.0       1.9
     221.0       1.0
     222.0       2.4
     223.0       1.1
     224.0       1.8
     234.0       1.7
     235.0       1.7
     247.0       1.6
     248.0       2.1
     262.0       1.0
     263.0       2.3
     264.0       1.8
     265.0       2.6
     266.0       1.9
     267.0       2.1
     282.0       1.8
     283.0       1.1
     290.0       1.3
     291.0       1.6
     292.0       1.3
     293.0       1.3
     306.0       2.5
     308.0       4.3
     309.0       1.3
     310.0       1.2
     316.0       1.3
     318.0       3.1
     324.0       1.4
     326.0       2.4
     334.0       6.8
     335.0       2.5
     336.0       3.4
     337.0       1.0
     352.0       3.4
     353.0       2.3
     370.0       1.3

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₂₂ H₄₀ O₇	0.038 g : 0.5 ml DMSO-d₆
2-hydroxy-1,2,3-nonadecanetricarboxylic acid

    Assign.     Shift(ppm)

      A             2.888
      B     *1      2.49
      C     *1      2.445
      D             1.648
      E             1.37
      F             1.23
      G             0.853

     Hz     ppm     Int.

   1163.08   2.911     35
   1146.84   2.870     40
    990.43   2.479     41
    984.23   2.463     28
    982.09   2.458     28
    972.48   2.434     28
    970.34   2.428     26
    508.14   1.272     56
    493.61   1.236   1000
    462.20   1.157     32
    457.50   1.145     21
    454.93   1.139     23
    348.09   0.871     63
    341.68   0.855    167
    334.63   0.838     73

KBr disc