6106-81-6

东莨菪碱 N-氧化物氢溴酸盐一水合物(6106-81-6)核磁图(¹HNMR)

分子式:C17H22BrNO5

分子量: 400.26

InChI:InChI=1/C17H21NO5.BrH/c1-18(21)13-7-11(8-14(18)16-15(13)23-16)22-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H/t11-,12-,13-,14+,15-,16+,18?;/s3

InChIKey: MGNNYKWRWHQLCR-WGQHSHPZNA-N

Smiles:[C@]12([H])O[C@@]1([H])[C@@]1([H])[N+]([O-])(C)[C@]2([H])C[C@@H](OC(=O)[C@H](CO)C2C=CC=CC=2)C1.Br |&1:0,3,5,10,13,17,r|

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₇ H₂₁ N O₅	0.040 g : 0.5 ml DMSO-d₆
scopolamine N-oxide hydrobromide

    Assign.     Shift(ppm)

      A            11.
      B             7.349
      C             7.304
      D             5.6
      E             4.987
      F     *1      4.512
      G     *1      4.466
      J     *2      4.246
      K     *2      4.000
      L     *3      3.967
      M             3.818
      N     *3      3.700
      P             3.392
      R             2.73
      S     *4      2.145
      T     *4      2.002
     
     assigned by C-H and H-H COSY

     Hz     ppm     Int.

   4377.68  10.954     82
   2939.82   7.356    710
   2935.43   7.346   1000
   2930.11   7.332     60
   2927.55   7.326     89
   2923.70   7.316    126
   2919.67   7.306    150
   2918.03   7.302     67
   2915.28   7.295    127
   2913.45   7.291     47
   2911.43   7.285     54
   2910.70   7.284     53
   2060.26   5.156     42
   1998.90   5.002     80
   1993.40   4.988    144
   1987.72   4.974     78
   1804.37   4.515    152
   1802.54   4.511    149
   1786.06   4.470    152
   1784.04   4.465    149
   1698.87   4.251    268
   1695.39   4.243    276
   1600.14   4.004    317
   1596.66   3.996    280
   1589.89   3.979    103
   1580.18   3.954     80
   1532.92   3.836    125
   1527.24   3.822    171
   1523.95   3.814    101
   1518.45   3.800    125
   1486.21   3.719     79
   1480.53   3.705     75
   1476.14   3.694     78
   1470.64   3.680     59
   1372.10   3.434     32
   1369.54   3.427     36
   1368.80   3.425     37
   1355.80   3.393    251
   1112.74   2.785     42
   1108.34   2.774     61
   1107.24   2.771     63
   1103.03   2.760     70
   1099.18   2.751     57
   1095.34   2.741    105
   1091.31   2.731     85
   1089.66   2.727    102
   1085.81   2.717     52
   1081.78   2.707     59
   1077.75   2.697     63
   1077.39   2.696     63
   1076.47   2.694     65
   1072.44   2.684     46
    865.46   2.166     97
    848.24   2.123     87
    808.50   2.024     96
    791.28   1.980     88

in DMSO-d6