ATROPINE METHYL BROMIDE(2870-71-5) IR2
Product NameATROPINE METHYL BROMIDE
CAS2870-71-5
Molecular FormulaC18H26BrNO3
Molecular Weight384.31
InChIInChI=1/C18H26NO3.BrH/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;/h3-7,14-17,20H,8-12H2,1-2H3;1H/q+1;/p-1/t14-,15+,16+,17?;
InChIKey XMLNCADGRIEXPK-KUMOIWDRNA-M
Smiles[C@@]12([H])CC[C@@]([H])(C[C@@H](OC(=O)C(CO)C3C=CC=CC=3)C1)[N+]2(C)C.[Br-] |&1:0,4,7,r|
-
MassMS-NW-2311 atropine methyl bromide C17H23NO3 CH3Br (Mass of molecular ion: 289)
Source Temperature: 230 °C Sample Temperature: 210 °C Direct, 75 eV
15.0 14.2 17.0 1.9 18.0 9.7 26.0 1.0 27.0 4.0 28.0 4.7 29.0 1.1 30.0 1.5 38.0 1.2 39.0 7.6 40.0 1.5 41.0 7.1 42.0 18.3 43.0 1.7 44.0 3.9 50.0 2.1 51.0 4.6 52.0 2.0 53.0 3.4 54.0 2.2 55.0 5.7 56.0 3.0 57.0 5.0 58.0 2.8 62.0 1.2 63.0 3.0 64.0 1.2 65.0 3.8 66.0 1.1 67.0 12.7 68.0 7.5 69.0 1.2 70.0 2.1 76.0 1.3 77.0 5.4 78.0 3.0 79.0 3.3 80.0 3.9 81.0 6.0 82.0 39.7 83.0 20.9 84.0 2.2 89.0 6.3 90.0 8.1 91.0 14.4 92.0 2.4 93.0 3.3 94.0 37.0 95.0 12.4 96.0 16.0 97.0 4.3 98.0 1.3 102.0 2.9 103.0 6.4 104.0 4.9 105.0 1.6 107.0 1.0 108.0 5.4 109.0 1.1 110.0 1.1 115.0 3.1 118.0 16.9 119.0 1.5 120.0 1.3 121.0 2.6 122.0 4.7 123.0 13.5 124.0 100.0 125.0 9.6 136.0 1.0 140.0 7.0 141.0 1.3 148.0 1.1 150.0 1.2 178.0 1.0 191.0 1.9 192.0 1.1 193.0 1.6 194.0 1.0 202.0 1.3 203.0 1.0 204.0 1.4 205.0 1.1 206.0 1.0 220.0 1.5 259.0 6.2 260.0 1.2 272.0 2.0
400 MHz in DMSO-d6
-
1H NMR 399.65 MHz C18 H26 Br N O3 0.038 g : 0.5 ml DMSO-d6 atropine methyl bromide 
Assign. Shift(ppm)
A 7.34 B 7.30 C 5.12 D 5.000 E *1 3.985 F *2 3.90 G *2 3.83 J 3.819 K *1 3.690 L *3 3.150 M *3 3.038 N 2.56 P *4 2.24 Q *4 2.12 R *5 1.855 S *4 1.83 T *5 1.688 ASSIGNED BY C-H COSY
Hz ppm Int.2949.22 7.380 45 2948.12 7.377 65 2946.53 7.373 40 2942.50 7.363 106 2940.67 7.359 251 2939.70 7.356 249 2933.96 7.342 864 2929.93 7.332 99 2928.71 7.329 117 2927.12 7.325 146 2923.10 7.315 122 2921.26 7.310 104 2920.29 7.308 80 2917.60 7.301 96 2916.26 7.298 77 2914.55 7.293 120 2911.01 7.284 63 2908.33 7.278 53 2051.51 5.134 124 2046.51 5.121 197 2045.90 5.120 200 2041.02 5.108 128 2003.91 5.015 78 1998.54 5.001 142 1993.04 4.987 78 1605.83 4.019 48 1600.10 4.004 54 1596.80 3.996 79 1595.70 3.993 79 1591.06 3.982 85 1589.97 3.979 78 1586.79 3.971 78 1580.93 3.956 74 1561.16 3.907 83 1557.98 3.899 83 1554.93 3.891 84 1533.69 3.838 198 1528.20 3.824 234 1524.90 3.816 144 1519.29 3.802 117 1485.11 3.717 70 1479.86 3.703 103 1474.73 3.691 128 1469.73 3.678 92 1464.60 3.665 52 1258.91 3.151 820 1214.36 3.039 1000 1036.01 2.593 51 1018.92 2.550 106 897.83 2.247 43 888.31 2.223 44 854.25 2.138 94 845.58 2.116 84 833.50 2.086 40 752.32 1.883 90 743.77 1.862 61 735.11 1.840 125 721.44 1.806 35 682.74 1.709 88 666.02 1.667 83
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
