Ergonovine maleate(129-51-1) IR1

Molecular FormulaC23H27N3O6

Molecular Weight441.48

InChIInChI=1/C19H23N3O2.C4H4O4/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13;5-3(6)1-2-4(7)8/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,13+,17+;/s3

InChIKey YREISLCRUMOYAY-SNZKAASONA-N

SmilesC12C3=CC=CC=1C1=C[C@H](CN(C)[C@]1([H])CC2=CN3)C(=O)N[C@@H](C)CO.C(/C(=O)O)=C/C(=O)O |&1:8,12,21,r|

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¹HNMR

IR1

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₉ H₂₃ N₃ O₂	0.036 g : 0.5 ml DMSO-d₆
ergometrin maleate

    Assign.     Shift(ppm)

      A            11.0
      B             8.24
      C             7.291
      D             7.18
      E             7.16
      F             7.14
      G             6.529
      J             6.057
      K             4.84
      L             4.26
      M             3.58
      N             3.72
      P          3.50 to 2.84
      Q             2.854
      R             1.090
     
     PARTIALLY ASSIGNED.

     Hz     ppm     Int.

   4382.93  10.967     60
   4381.71  10.964     62
   3298.80   8.255     35
   3290.86   8.235     37
   2918.70   7.304     55
   2917.18   7.300     59
   2911.68   7.286     69
   2910.16   7.282     79
   2868.80   7.179     99
   2860.11   7.157    139
   2858.73   7.154    203
   2851.72   7.136     94
   2609.56   6.530     74
   2420.65   6.057   1000
   1540.07   3.854     35
   1539.31   3.852     35
   1532.44   3.835     31
   1486.66   3.720     43
    439.30   1.100    303
    432.43   1.083    304

KBr disc

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