5989-77-5

双氢麦角胺酒石酸盐(5989-77-5)核磁图(¹HNMR)

分子式:2C33H37N5O5.C4H6O6

分子量: 1317.46

InChI:InChI=1/2C33H37N5O5.C4H6O6/c2*1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h2*3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t2*21-,23-,25-,26+,27+,32-,33+;/s3

InChIKey: AYYQJUDESMECLY-ZLFFUXIXNA-N

Smiles:[C@@]12(O)O[C@@](C)(NC(=O)[C@H]3CN([C@]4([H])CC5=CNC6C=CC=C(C5=6)[C@@]4([H])C3)C)C(=O)N1[C@@H](CC1C=CC=CC=1)C(=O)N1CCC[C@@]21[H].[C@@]12(O)O[C@@](C)(NC(=O)[C@H]3CN([C@]4([H])CC5=CNC6C=CC=C(C5=6)[C@@]4([H])C3)C)C(=O)N1[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@@]21[H].C(O)(C(=O)O)C(O)C(=O)O |&1:0,3,8,11,23,30,44,46,49,54,57,69,76,90,r|

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₃₃ H₃₇ N₅ O₅	0.042 g : 0.5 ml DMSO-d₆
dihydroergotamine tartrate

    Assign.     Shift(ppm)

      A            10.73
      B     *1      9.44
      C             7.323
      D             7.220
      E             7.176
      F             7.160
      G             7.074
      J             7.026
      K             6.830
      L     *1      6.7
      M             4.519
      N             4.3
      O             4.176
      P             3.743
      Q             3.40
      R     *2      3.36
      S     *3      3.199
      T     *4      3.18
      U     *3      3.080
      V             2.99
      W             2.96
      X     *5      2.736
      Y     *2      2.668
      Z             2.534
      A1    *4      2.51
      A2            2.397
      A3    *6      1.98
      A4    *6      1.90
      A5    *6      1.74
      A6    *5      1.51
      A7            1.508
     
     ASSIGNED BY H-H AND C-H COSY.
     J(S,U)=-14.1HZ
     J(S,M)=6.6HZ
     J(U,M)=4.9HZ

     Hz     ppm     Int.

   4291.04  10.737    205
   4289.21  10.733    206
   3773.41   9.442    289
   2931.95   7.337    214
   2930.66   7.334    293
   2923.52   7.316    390
   2893.48   7.241    206
   2891.83   7.236     93
   2886.34   7.223    418
   2878.83   7.204    256
   2873.15   7.190    208
   2865.27   7.170    417
   2860.69   7.158     82
   2858.31   7.153    210
   2855.93   7.147     61
   2852.27   7.137     47
   2850.99   7.134     68
   2849.89   7.131     46
   2834.50   7.093    152
   2827.36   7.075    208
   2819.30   7.055    140
   2808.31   7.027    277
   2733.21   6.840    186
   2726.25   6.822    164
   2675.51   6.695     48
   1806.57   4.521    197
   1669.01   4.177    623
   1503.98   3.764     80
   1498.12   3.749     97
   1494.64   3.740    111
   1491.71   3.733     44
   1488.78   3.726     86
   1369.35   3.427     54
   1367.34   3.422     48
   1360.19   3.404     84
   1352.87   3.386    171
   1349.94   3.378    154
   1343.89   3.363     98
   1339.13   3.351    146
   1334.92   3.341     95
   1291.14   3.231     73
   1284.55   3.215     87
   1277.04   3.196    181
   1273.74   3.188    105
   1273.19   3.186    106
   1270.81   3.180    147
   1264.76   3.165     82
   1263.67   3.162     80
   1262.93   3.161     79
   1239.30   3.101    105
   1234.36   3.089    120
   1225.38   3.067     79
   1220.44   3.054     70
   1204.50   3.014     46
   1204.14   3.013     46
   1195.53   2.992    110
   1184.17   2.964    113
   1172.27   2.934     47
   1100.46   2.754     62
   1087.46   2.722     68
   1078.67   2.700     62
   1067.49   2.672     79
   1067.13   2.671     79
   1066.40   2.669     80
   1053.02   2.635     57
   1052.66   2.634     58
   1052.29   2.634     57
   1012.73   2.535    903
   1009.61   2.527    276
    969.87   2.427     54
    966.02   2.418     57
    963.27   2.411     42
    959.43   2.401     79
    955.76   2.392     77
    949.35   2.376     45
    945.14   2.365     43
    944.77   2.364     42
    802.27   2.008     55
    798.79   1.999     65
    795.86   1.992     55
    792.56   1.984     74
    784.69   1.964     53
    775.53   1.941     48
    769.85   1.927     81
    763.07   1.910    128
    756.48   1.893     81
    752.45   1.883     85
    746.40   1.868     48
    703.73   1.761     46
    703.36   1.760     45
    694.20   1.738     62
    687.79   1.721     52
    687.24   1.720     51
    686.32   1.718     49
    685.96   1.717     48
    610.49   1.528    135
    602.98   1.509   1000
    585.77   1.466     47

in DMSO-d6