ScopolamineMethylNitrate(51-33-2) IR2
Product NameScopolamineMethylNitrate
CAS51-33-2
Molecular FormulaC18H24N2O7
Molecular Weight380.39236
InChIInChI=1S/C18H24NO4.NO3/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;2-1(3)4/h3-7,12-17,20H,8-10H2,1-2H3;/q+1;-1/t12?,13-,14-,15+,16-,17+;/m1./s1
InChIKey BSQIVYOSLFLSGE-OZVSTBQFSA-N
SmilesO1[C@]2([H])[C@@]1([H])[C@@]1([H])C([H])([H])C([H])(C([H])([H])[C@]2([H])[N+]1(C([H])([H])[H])C([H])([H])[H])OC([C@@]([H])(C1C([H])=C([H])C([H])=C([H])C=1[H])C([H])([H])O[H])=O.[O-][N+](=O)[O-]
400 MHz in D2O
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1H NMR 399.65 MHz C17 H21 N O4 0.034 g : 0.5 ml D2O scopolamine methyl nitrate 
Assign. Shift(ppm)
A 7.45 B 7.42 C 7.37 D 5.12 E 4.198 F *1 4.079 G 3.97 J *1 3.858 K *2 3.311 L 3.199 M *2 3.050 N 2.746 P 2.681 Q 2.087 R 1.845
Hz ppm Int.2987.79 7.477 57 2985.96 7.472 94 2984.38 7.468 57 2981.32 7.460 73 2979.25 7.455 248 2977.54 7.451 174 2973.39 7.440 132 2972.05 7.437 285 2967.53 7.426 87 2965.82 7.422 163 2964.23 7.418 136 2962.52 7.413 46 2961.55 7.411 60 2958.86 7.404 163 2955.32 7.395 54 2950.81 7.384 282 2949.10 7.380 312 2946.78 7.374 91 2944.09 7.367 110 2942.50 7.363 198 2941.16 7.360 149 2051.27 5.133 78 2045.29 5.118 144 2039.31 5.103 75 1690.67 4.231 67 1680.42 4.205 157 1677.49 4.198 156 1667.11 4.172 104 1632.81 4.086 106 1631.59 4.083 129 1628.91 4.076 125 1627.44 4.073 109 1595.58 3.993 119 1593.02 3.987 43 1588.87 3.976 444 1584.96 3.966 284 1582.52 3.960 292 1578.49 3.950 48 1578.25 3.950 48 1575.68 3.943 69 1543.70 3.863 194 1540.16 3.854 194 1323.49 3.312 1000 1279.91 3.203 198 1276.37 3.194 189 1218.99 3.051 760 1112.18 2.783 44 1107.91 2.773 52 1105.83 2.767 52 1101.68 2.757 49 1094.48 2.739 57 1090.21 2.728 62 1088.26 2.724 67 1085.94 2.718 62 1084.11 2.713 65 1081.67 2.707 60 1079.96 2.703 57 1075.68 2.692 49 1068.12 2.673 52 1063.84 2.662 56 1062.26 2.658 58 1057.98 2.648 46 842.29 2.108 85 842.04 2.107 85 824.46 2.063 75 745.73 1.866 85 728.15 1.822 76 727.66 1.821 75
in D2O
KBr disc
nujol mull
4880 A,200 M,powder
