Melatonine(73-31-4) ¹³C NMR

Product NameMelatonine

CAS 73-31-4

Molecular FormulaC13H16N2O2

Molecular Weight232.28

InChIInChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)

InChIKey DRLFMBDRBRZALE-UHFFFAOYSA-N

SmilesC(NCCC1C2=C(NC=1)C=CC(OC)=C2)(=O)C

Request For Quotation

Mass

MS-NW-7348          
N-acetyl-5-methoxytryptamine
C13H16N2O2          (Mass of molecular ion:    232)

   Source Temperature: 170 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      30.0       5.2
      39.0       1.0
      43.0       5.5
      51.0       1.3
      63.0       2.0
      76.0       1.0
      77.0       2.0
      89.0       3.7
      90.0       3.4
      91.0       1.1
     102.0       1.7
     103.0       1.6
     115.0       1.4
     116.0       2.6
     117.0      11.1
     118.0       1.9
     128.0       1.3
     129.0       1.9
     130.0       4.7
     131.0       1.2
     142.0       1.0
     144.0       2.7
     145.0      17.5
     146.0       3.4
     147.0       1.0
     158.0      10.5
     159.0       4.0
     160.0     100.0
     161.0      11.5
     162.0       1.2
     172.0       2.2
     173.0      98.6
     174.0      13.0
     175.0       1.4
     189.0       1.5
     232.0      27.1
     233.0       4.1

400 MHz in CDCl3

90 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₃ H₁₆ N₂ O₂	0.040 g : 0.5 ml CDCl₃
N-acetyl-5-methoxytryptamine

    Assign.     Shift(ppm)

      A             8.37
      B             7.248
      C             7.028
      D             6.984
      E             6.860
      F             5.70
      G             3.845
      J             3.571
      K             2.926
      L             1.916

     Hz     ppm     Int.

   3346.80   8.375     41
   3346.31   8.374     41
   2900.88   7.259    165
   2892.46   7.238    162
   2810.30   7.032    130
   2807.86   7.026    135
   2792.24   6.987    119
   2789.92   6.981    117
   2747.07   6.874     96
   2744.63   6.868     88
   2738.16   6.852     87
   2735.84   6.846     79
   2280.88   5.708     30
   2280.27   5.706     30
   2279.91   5.705     30
   2279.30   5.704     30
   1542.48   3.860     41
   1536.99   3.846   1000
   1437.26   3.597     58
   1430.54   3.580    148
   1424.44   3.565    151
   1417.85   3.548     64
   1176.27   2.944    107
   1169.56   2.927    204
   1162.72   2.910     98
    765.87   1.917    904

¹H NMR	89.56 MHz
C₁₃ H₁₆ N₂ O₂	0.043 g : 0.5 ml CDCl₃
N-acetyl-5-methoxytryptamine

    Assign.     Shift(ppm)

      A             8.35
      B             7.234
      C             7.03
      D             6.98
      E             6.863
      F             5.71
      G             3.842
      J             3.564
      K             2.926
      L             1.911

     Hz     ppm     Int.

    653.50   7.297     96
    653.06   7.292     91
    644.69   7.199    152
    644.19   7.193    143
    630.56   7.041     98
    628.38   7.017    137
    626.00   6.990    108
    623.75   6.965    103
    618.94   6.911    110
    616.44   6.883     77
    610.19   6.814     66
    607.81   6.787     51
    344.06   3.842   1000
    322.75   3.604    109
    316.63   3.536    122
    310.50   3.467     61
    268.06   2.994    104
    261.44   2.920    169
    254.63   2.844     67
    171.19   1.912    839

in CDCl3