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Back ChemicalBook Home>CAS DataBase List>6106-81-6More Spectrum> SCOPOLAMINE N-OXIDE HYDROBROMIDE(6106-81-6) 1H NMR

SCOPOLAMINE N-OXIDE HYDROBROMIDE(6106-81-6) 1H NMR

Molecular FormulaC17H22BrNO5

Molecular Weight400.26

InChIInChI=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
    ChemicalStructure
        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



KBr disc



nujol mull



SCOPOLAMINE N-OXIDE HYDROBROMIDE(6106-81-6) 1H NMR Atlas of Related Products

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