28539-02-8

1H-苯并三唑-1-甲醇(28539-02-8)核磁圖(¹³CNMR)

產(chǎn)品名稱:1H-苯并三唑-1-甲醇

CAS:28539-02-8

分子式:C7H7N3O

分子量: 149.15

InChI:InChI=1S/C7H7N3O/c11-5-10-7-4-2-1-3-6(7)8-9-10/h1-4,11H,5H2

InChIKey: MXJIHEXYGRXHGP-UHFFFAOYSA-N

Smiles:N1(CO)C2=CC=CC=C2N=N1

Mass

MS-KW-0535          
1H-benzotriazole-1-methanol 
C7H7N3O             (Mass of molecular ion:    149)

   Source Temperature: 160 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      18.0       2.5
      26.0       1.1
      27.0       1.4
      28.0      10.4
      29.0      30.6
      30.0      23.6
      37.0       7.5
      38.0      12.5
      39.0      10.0
      40.0       2.9
      41.0      12.8
      44.5       3.4
      45.5       4.5
      49.0       1.1
      50.0       2.9
      51.0       4.1
      52.0      16.2
      59.5       1.4
      61.0       4.0
      62.0       6.8
      63.0      32.4
      64.0      60.6
      65.0      14.6
      76.0       1.2
      90.0       3.8
      91.0      85.3
      92.0       6.0
     119.0     100.0
     120.0       8.4

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇H₇N₃O	0.039 g : 0.5 ml DMSO-d₆
1H-benzotriazole-1-methanol

    Assign.     Shift(ppm)

     A           8.084
     B           7.933
     C *1        7.596
     D *1        7.443
     E           7.26
     F           6.064

     Hz     ppm     Int.

   3237.07   8.098    425
   3236.21   8.095    805
   3235.23   8.093    521
   3228.64   8.076    450
   3227.79   8.074    854
   3226.93   8.072    527
   3176.76   7.947    421
   3175.79   7.944    768
   3174.93   7.942    493
   3168.34   7.926    475
   3167.49   7.924    869
   3166.63   7.921    533
   3044.68   7.616    375
   3043.71   7.614    415
   3037.72   7.599    490
   3036.63   7.596    618
   3035.41   7.593    420
   3029.42   7.578    420
   3028.45   7.576    440
   2983.04   7.462    470
   2982.06   7.460    527
   2976.08   7.445    407
   2974.74   7.441    614
   2973.64   7.439    504
   2967.66   7.424    351
   2966.68   7.421    362
   2910.89   7.282    169
   2903.33   7.263    329
   2895.63   7.244    173
   2427.50   6.073   1000
   2420.17   6.054    958

in DMSO-d6