ESERINE SULFATE(64-47-1) IR2
Product NameESERINE SULFATE
CAS64-47-1
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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MassMS-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
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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
nujol mull
