Methscopolamine bromide(155-41-9) IR2
Product NameMethscopolamine bromide
CAS155-41-9
Molecular FormulaC18H24BrNO4
Molecular Weight398.29
InChIInChI=1/C18H24NO4.BrH/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;/h3-7,12-17,20H,8-10H2,1-2H3;1H/q+1;/p-1/t12-,13-,14-,15+,16-,17+;/s3
InChIKey CXYRUNPLKGGUJF-YWZHJWNJNA-M
Smiles[C@]12([H])O[C@@]1([H])[C@@]1([H])[N+](C)(C)[C@]2([H])C[C@@H](OC(=O)[C@H](CO)C2C=CC=CC=2)C1.[Br-] |&1:0,3,5,10,13,17,r|
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MassMS-IW-1021 scopolamine methyl bromide C17H21NO4 CH3Br (Mass of molecular ion: 303)
Source Temperature: 200 °C Sample Temperature: 220 °C Direct, 75 eV
15.0 14.3 17.0 1.5 18.0 9.2 27.0 2.3 28.0 4.4 29.0 6.4 30.0 6.7 39.0 5.5 40.0 1.4 41.0 10.3 42.0 34.7 43.0 3.8 44.0 6.0 45.0 1.3 50.0 1.3 51.0 3.5 52.0 1.8 53.0 2.9 54.0 2.1 55.0 6.1 56.0 4.6 57.0 15.3 58.0 4.7 62.0 1.1 63.0 3.6 64.0 1.4 65.0 5.5 66.0 2.5 67.0 7.9 68.0 8.6 69.0 4.8 70.0 6.8 71.0 1.5 72.0 1.8 77.0 8.9 78.0 4.8 79.0 7.3 80.0 3.8 81.0 18.8 82.0 11.0 83.0 4.0 84.0 3.9 86.0 2.3 89.0 11.8 90.0 16.4 91.0 20.7 92.0 3.8 93.0 9.4 94.0 100.0 95.0 11.4 96.0 47.5 97.0 20.5 98.0 4.6 102.0 1.9 103.0 18.3 104.0 5.0 105.0 1.5 106.0 3.2 107.0 4.6 108.0 46.6 109.0 10.3 110.0 13.1 111.0 3.6 112.0 2.6 118.0 23.8 119.0 3.1 120.0 14.6 121.0 9.5 122.0 4.2 124.0 1.7 126.0 2.9 136.0 38.7 137.0 24.8 138.0 66.4 139.0 6.4 148.0 2.3 154.0 47.2 155.0 8.7 156.0 1.6 214.0 1.1 273.0 6.3 274.0 1.3 285.0 5.7 286.0 1.7 303.0 23.3 304.0 4.7
400 MHz in D2O
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1H NMR 399.65 MHz C17 H21 N O4 0.035 g : 0.5 ml D2O scopolamine methyl bromide 
Assign. Shift(ppm)
A 7.451 B 7.42 C 7.381 D 5.127 E 4.201 F 4.098 G 3.98 to 3.96 K 3.872 L *1 3.320 M 3.210 N *1 3.061 P 2.751 Q 2.688 R 2.095 S 1.852
Hz ppm Int.2989.26 7.480 61 2987.43 7.476 102 2982.91 7.464 70 2980.71 7.459 255 2979.00 7.455 183 2974.98 7.444 138 2973.51 7.441 331 2972.66 7.439 231 2971.07 7.435 73 2968.87 7.429 85 2967.04 7.425 168 2965.45 7.421 157 2960.08 7.407 180 2956.54 7.398 65 2953.98 7.392 296 2952.15 7.387 335 2949.83 7.382 77 2947.27 7.375 106 2945.56 7.371 198 2944.21 7.367 142 2054.93 5.142 75 2048.95 5.127 139 2042.85 5.112 70 1692.02 4.234 65 1683.72 4.213 61 1681.27 4.207 154 1678.22 4.200 156 1675.90 4.194 57 1667.48 4.173 103 1640.75 4.106 99 1639.16 4.102 120 1636.60 4.096 116 1635.01 4.092 96 1599.49 4.003 98 1595.95 3.994 124 1594.36 3.990 152 1592.77 3.986 249 1590.45 3.980 396 1588.87 3.976 265 1583.37 3.962 205 1576.66 3.946 82 1549.44 3.877 201 1545.90 3.869 199 1327.15 3.321 1000 1284.79 3.215 205 1281.25 3.206 193 1223.63 3.062 713 1114.50 2.789 44 1110.23 2.779 48 1108.28 2.774 48 1104.00 2.763 46 1096.92 2.745 55 1092.65 2.735 57 1090.58 2.729 60 1088.26 2.724 55 1086.43 2.719 58 1083.98 2.713 53 1082.28 2.709 51 1078.00 2.698 46 1070.56 2.679 51 1066.28 2.669 52 1064.45 2.664 51 1060.30 2.654 43 845.34 2.116 76 827.76 2.072 66 748.29 1.873 76 730.59 1.829 67
in D2O
KBr disc
nujol mull
4880 A,200 M,powder
