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返回ChemicalBook首页>CAS数据库列表>5989-77-5更多图谱> 双氢麦角胺酒石酸盐(5989-77-5)核磁图(1HNMR)

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

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

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KBr disc

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nujol mull

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