PHYSOSTIGMINE SALICYLATE(57-64-7) 13C NMR
Product NamePHYSOSTIGMINE SALICYLATE
CAS57-64-7
Molecular FormulaC22H27N3O5
Molecular Weight413.47
InChIInChI=1/C15H21N3O2.C7H6O3/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;8-6-4-2-1-3-5(6)7(9)10/h5-6,9,13H,7-8H2,1-4H3,(H,16,19);1-4,8H,(H,9,10)/t13-,15+;/s3
InChIKey HZOTZTANVBDFOF-DPKVYHSMNA-N
SmilesC12C=C(C=CC=1N(C)[C@@]1([H])N(CC[C@@]21C)C)OC(=O)NC.C1(C(=O)O)=CC=CC=C1O |&1:8,13,r|
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MassMS-NW-2093 eserine salicylate C15H21N3O2 C7H6O3 (Mass of molecular ion: 275)
Source Temperature: 210 °C Sample Temperature: 140 °C Direct, 75 eV
15.0 4.4 18.0 4.5 27.0 3.6 28.0 7.7 29.0 1.3 37.0 1.1 38.0 2.5 39.0 7.5 41.0 1.4 42.0 7.9 44.0 5.4 46.0 1.7 50.0 1.3 51.0 1.7 53.0 2.0 55.0 2.5 56.0 5.4 57.0 14.4 58.0 2.6 62.0 1.4 63.0 5.4 64.0 9.1 65.0 5.9 66.0 1.2 73.0 3.1 77.0 1.8 81.0 1.5 91.0 1.9 92.0 28.8 93.0 3.7 94.0 2.0 96.0 4.4 97.0 1.0 101.0 1.0 101.5 2.7 109.0 1.5 117.0 1.7 120.0 43.1 121.0 5.1 122.0 1.0 130.0 1.3 131.0 2.3 132.0 3.6 133.0 1.2 138.0 26.0 139.0 2.1 144.0 1.5 145.0 2.2 146.0 6.3 147.0 2.8 148.0 1.1 158.0 1.3 159.0 3.0 160.0 43.2 161.0 42.8 162.0 11.2 163.0 1.3 172.0 1.0 173.0 2.1 174.0 50.2 175.0 11.8 176.0 2.9 177.0 1.0 186.0 4.2 187.0 2.6 188.0 6.5 189.0 1.8 190.0 1.4 201.0 1.3 202.0 1.2 203.0 8.2 204.0 1.7 217.0 7.2 218.0 100.0 219.0 14.8 220.0 1.3 275.0 25.1 276.0 4.5
400 MHz in CDCl3
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1H NMR 399.65 MHz C15 H21 N3 O2 0.038 g : 0.5 ml CDCl3 eserine salicylate 
Assign. Shift(ppm)
A 12. B 7.918 C 7.321 D 6.92 E 6.91 F 6.83 G 6.81 J 6.529 K 5.21 L 5.024 M *1 3.483 N 3.085 P 2.860 Q 2.749 R *1 2.664 S *2 2.359 T *2 2.186 U 1.514
Hz ppm Int.3169.36 7.931 100 3167.65 7.927 101 3161.67 7.912 105 3159.75 7.907 102 2934.95 7.344 42 2933.24 7.340 42 2926.40 7.323 78 2919.57 7.306 51 2917.86 7.302 48 2769.77 6.931 75 2766.14 6.922 142 2765.29 6.920 139 2761.44 6.910 83 2758.02 6.902 140 2756.95 6.899 124 2731.31 6.835 220 2728.96 6.829 138 2724.04 6.817 119 2723.62 6.816 123 2722.98 6.814 116 2716.57 6.798 70 2715.50 6.795 66 2613.57 6.540 129 2605.24 6.519 112 2084.27 5.216 42 2079.57 5.204 42 2007.99 5.025 167 1392.79 3.486 35 1386.60 3.470 42 1382.32 3.459 43 1376.13 3.444 39 1232.96 3.086 1000 1145.56 2.867 378 1140.65 2.855 373 1098.76 2.750 756 1067.57 2.672 33 1063.08 2.661 33 1062.01 2.658 33 945.98 2.368 46 939.78 2.352 45 933.37 2.336 30 881.66 2.207 48 876.32 2.193 46 868.63 2.174 37 863.28 2.161 31 605.15 1.515 570
in CDCl3
KBr disc
nujol mull
