ESERINE SULFATE(64-47-1) ¹H NMR

Molecular FormulaC30H44N6O8S

Molecular Weight648.77

InChIInChI=1/2C15H21N3O2.H2O4S/c2*1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;1-5(2,3)4/h2*5-6,9,13H,7-8H2,1-4H3,(H,16,19);(H2,1,2,3,4)/t2*13-,15+;/s3

InChIKey YYBNDIVPHIWTPK-UMCQNMDBNA-N

Smiles[C@@]12(C)CCN(C)[C@]1([H])N(C)C1C=CC(OC(=O)NC)=CC2=1.[C@@]12(C)CCN(C)[C@]1([H])N(C)C1C=CC(OC(=O)NC)=CC2=1.S(=O)(=O)(O)O |&1:0,6,21,27,r|

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¹HNMR

IR1

IR2

Mass

MS-IW-1129          
physostigmine sulfate
C15H21N3O2 1/2H2O4S (Mass of molecular ion:    275)

   Source Temperature: 200 °C
   Sample Temperature: 180 °C
   Direct, 75 eV

      15.0       2.2
      27.0       5.2
      28.0      12.1
      29.0       2.7
      30.0       3.1
      31.0       1.2
      39.0       2.9
      41.0       2.1
      42.0       8.4
      43.0       1.4
      44.0      13.5
      51.0       2.0
      52.0       1.0
      53.0       1.3
      55.0       2.2
      56.0       7.4
      57.0      21.4
      58.0       2.5
      63.0       1.7
      65.0       3.5
      66.0       1.3
      67.0       1.0
      70.0       1.1
      71.0       1.8
      73.0       3.2
      77.0       4.1
      78.0       1.6
      79.0       1.7
      80.0       1.9
      81.0       2.0
      82.0       1.4
      85.0       1.3
      88.0       1.3
      89.0       2.6
      90.0       1.8
      91.0       3.9
      92.0       1.3
      93.0       1.4
      94.0       3.1
      95.0       1.0
      96.0       5.9
      97.0       1.2
     100.5       1.1
     101.0       2.5
     101.5       4.9
     102.0       1.5
     103.0       2.2
     104.0       1.2
     105.0       1.5
     106.0       1.4
     107.0       1.3
     108.0       1.5
     109.0       2.1
     115.0       2.6
     116.0       2.1
     117.0       5.1
     118.0       2.3
     119.0       1.1
     122.0       1.1
     128.0       1.3
     130.0       3.6
     131.0       6.2
     132.0       7.7
     133.0       3.3
     134.0       1.8
     142.0       1.2
     143.0       1.2
     144.0       3.8
     145.0       5.4
     146.0      13.8
     147.0       6.5
     148.0       2.3
     158.0       2.8
     159.0       7.0
     160.0      77.6
     161.0      53.9
     162.0      14.9
     163.0       1.8
     170.0       1.2
     172.0       2.4
     173.0       4.0
     174.0      81.5
     175.0      19.6
     176.0       4.5
     177.0       1.7
     185.0       1.3
     186.0      10.9
     187.0       6.1
     188.0      18.2
     189.0       3.4
     190.0       1.7
     201.0       1.8
     202.0       2.3
     203.0       8.9
     204.0       1.7
     216.0       1.8
     217.0       7.5
     218.0     100.0
     219.0      15.2
     220.0       1.3
     275.0       5.0

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₅ H₂₁ N₃ O₂	0.038 g : 0.5 ml DMSO-d₆
physostigmine sulfate

    Assign.     Shift(ppm)

      A             7.44
      B             6.859
      C             6.775
      D             6.491
      E             4.526
      F             4.3
      G     *1      3.02
      J             2.951
      K     *1      2.65
      L             2.642
      M     *2      2.04
      N     *2      2.00
      P             1.393

     Hz     ppm     Int.

   2975.46   7.446     67
   2970.95   7.434     67
   2742.43   6.863    156
   2740.11   6.857    174
   2713.26   6.790     96
   2710.82   6.783     82
   2704.83   6.768    104
   2702.51   6.763     96
   2598.27   6.502    159
   2589.84   6.481    139
   1809.08   4.527    206
   1212.65   3.035     30
   1210.33   3.029     32
   1206.30   3.019     52
   1202.51   3.009     39
   1200.20   3.004     34
   1179.44   2.952    972
   1056.03   2.643   1000
   1051.51   2.632    502
    823.12   2.060     39
    816.53   2.044     42
    813.96   2.037     45
    807.25   2.020     36
    803.47   2.011     40
    799.56   2.001     48
    797.36   1.996     50
    793.33   1.986     42
    791.38   1.981     30
    556.88   1.394    590

KBr disc