(+)-荷包牡丹堿(485-49-4)核磁圖(¹³CNMR)

分子式:C20H17NO6

分子量: 367.35

InChI:InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1

InChIKey: IYGYMKDQCDOMRE-ZWKOTPCHSA-N

Smiles:O1C2=CC=C3[C@H]([C@@H]4C5C(=CC6OCOC=6C=5)CCN4C)OC(=O)C3=C2OC1

Mass

MS-IW-9460          
(+)-bicuculline
C20H17NO6           (Mass of molecular ion:    367)

   Source Temperature: 200 °C
   Sample Temperature: 190 °C
   Direct, 75 eV

      18.0       1.1
      28.0       2.2
      29.0       1.0
      39.0       1.7
      42.0      11.9
      51.0       1.0
      62.0       1.1
      63.0       3.1
      65.0       3.6
      77.0       1.5
      89.0       1.6
      90.0       1.0
      91.0       2.2
     117.0       1.4
     120.0       1.3
     130.0       1.6
     131.0       2.3
     132.0       2.6
     147.0       1.4
     148.0       3.4
     149.0       5.4
     160.0       1.8
     175.0       1.7
     177.0       1.9
     178.0       3.1
     188.0       5.1
     189.0       2.1
     190.0     100.0
     191.0      13.6
     192.0       1.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₀ H₁₇ N O₆	0.038 g : 0.5 ml CDCl₃
(+)-bicuculline

    Assign.     Shift(ppm)

      A             6.916
      B             6.578
      C             6.485
      D             6.186
      E     *1      6.164
      F     *1      6.154
      G     *2      5.936
      J     *2      5.929
      K             5.552
      L             4.037
      M     *3      2.839
      N     *4      2.58
      P             2.551
      Q     *3      2.54
      R     *4      2.231
     
     ASSIGNED BY C-H COSY

     Hz     ppm     Int.

   2768.31   6.927    240
   2760.38   6.907    253
   2629.15   6.579    231
   2591.92   6.486    255
   2476.81   6.198    145
   2475.83   6.195    146
   2468.87   6.178    145
   2467.90   6.176    148
   2464.36   6.167    228
   2463.01   6.163    344
   2460.21   6.156    332
   2458.86   6.153    214
   2373.41   5.939    199
   2371.95   5.936    368
   2370.12   5.931    359
   2368.65   5.927    188
   2221.44   5.559    116
   2220.58   5.557    117
   2217.41   5.549    117
   2216.55   5.547    113
   1615.48   4.043    104
   1611.45   4.033    100
   1141.97   2.858     36
   1140.01   2.853     39
   1135.25   2.841     59
   1130.37   2.829     38
   1127.08   2.821     34
   1123.90   2.813     36
   1036.62   2.594     32
   1029.91   2.578     35
   1025.02   2.565     49
   1019.78   2.552   1000
   1017.70   2.547    141
   1013.31   2.536     87
   1005.86   2.517     42

in CDCl3