Brucine sulfate.(38741-38-7) ¹³C NMR

Molecular Formula

Molecular Weight

InChIInChI=1/2C23H26N2O4.H2O4S/c2*1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;1-5(2,3)4/h2*3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;(H2,1,2,3,4)/t2*13-,18-,19-,21-,22-,23+;/s3

InChIKey HCMSIGALSOEZRW-CWIYBMMRNA-N

Smiles[C@@]123CCN4CC5=CCO[C@]6(CC(=O)N(C7C=C(OC)C(OC)=CC1=7)[C@]2([C@]6([C@@]5([H])C[C@@H]34)[H])[H])[H].[C@@]123CCN4CC5=CCO[C@@]6([H])CC(=O)N(C7C=C(OC)C(OC)=CC1=7)[C@@]2([H])[C@@]6([H])[C@@]5([H])C[C@@H]34.S(=O)(=O)(O)O |&1:0,9,24,25,26,29,33,42,58,60,62,65,r|

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¹HNMR

¹³CNMR

IR1

    Assign.     Shift(ppm)

      A             7.638
      B             7.135
      C             6.184
      D             4.47
      E             4.334
      F             4.11
      G     *1      3.94
      J             3.928
      K             3.732
      L             3.720
      M             3.541
      P     *1      3.22
      Q     *1      2.97
      R     *2      2.925
      S     *3      2.597
      T     *4      2.416
      U     *3      2.02
      V     *2      1.96
      W     *4      1.495
      Z             1.353

Spectral Code: 1H NMR : 400 MHz in DMSO-d6

       ppm   Int.  Assign.

      168.38   647      1
      149.00   622      2
      145.86   647      3
      135.57   181      4
      135.43   614      5
      131.97   318      6
      121.80   528      7
      107.13   519      8
      100.34   512      9
       76.34   446     10
       63.27   484     11
       59.97   480     12
       59.12   627     13
       56.02  1000     14
       55.60   997     15
       51.34   496     16
       51.31   864     17
       50.07   391     18
       46.71   602     19
       41.29   294     20
       40.44   450     21
       30.00   602     22
       24.85   408     23

Spectral Code: 13C NMR : in DMSO-d6

Spectral Code: IR : KBr disc

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Brucine sulfate.(38741-38-7) 13C NMR

Brucine sulfate.(38741-38-7) ¹³C NMR