QUININE HYDROBROMIDE(549-49-5) IR2
Product NameQUININE HYDROBROMIDE
CAS549-49-5
Molecular FormulaC20H25BrN2O2
Molecular Weight405.33
InChIInChI=1/C20H24N2O2.BrH/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1H/t13-,14-,19-,20+;/s3
InChIKey HDZGBIRSORQVNB-QJLYHTAINA-N
SmilesC12C=C(C=CC1=NC=CC=2[C@@H](O)[C@]1([H])C[C@]2([H])CCN1C[C@@H]2C=C)OC.Br |&1:10,12,15,21,r|
400 MHz in CDCl3
-
1H NMR 399.65 MHz C20 H24 N2 O2 0.035 g : 0.5 ml CDCl3 quinine hydrobromide 
Assign. Shift(ppm)
A 8.652 B 7.729 C 7.661 D 7.026 E 6.953 F 6.49 G 5.920 J 5.530 K 5.01 L 5.00 M 4.54 N 3.697 O 3.480 P 3.341 Q 3.188 R 3.077 S 2.71 T 2.23 U 2.12 V 2.08 W 1.88 X 1.293
Hz ppm Int.3459.83 8.658 127 3455.44 8.647 132 3091.67 7.736 162 3082.33 7.713 178 3065.11 7.670 138 3060.71 7.659 131 2812.34 7.038 95 2809.77 7.031 109 2803.18 7.015 89 2800.62 7.008 107 2776.25 6.947 151 2773.87 6.941 134 2594.19 6.492 99 2593.45 6.490 99 2383.73 5.965 66 2380.61 5.957 66 2380.25 5.956 66 2228.04 5.575 38 2221.26 5.559 42 2217.60 5.549 44 2210.82 5.532 87 2204.04 5.515 48 2200.38 5.506 52 2193.60 5.489 51 2011.90 5.035 124 2006.04 5.020 132 1995.42 4.993 206 1995.05 4.992 207 1816.10 4.545 38 1815.55 4.543 38 1814.45 4.541 39 1813.90 4.539 39 1813.35 4.538 38 1812.98 4.537 38 1812.62 4.536 38 1811.88 4.534 39 1475.77 3.693 1000 1403.24 3.512 51 1392.61 3.485 69 1390.05 3.479 72 1379.24 3.452 63 1343.34 3.362 38 1342.98 3.361 39 1334.37 3.339 60 1333.82 3.338 61 1325.03 3.316 43 1276.85 3.195 43 1271.36 3.182 45 1238.75 3.100 39 1237.84 3.098 38 1236.19 3.094 44 1235.27 3.091 41 1233.81 3.088 45 1231.43 3.082 41 1225.20 3.066 35 1224.47 3.064 34 1222.82 3.060 38 1220.44 3.054 40 1218.97 3.051 35 1218.24 3.049 35 1217.87 3.048 35 1085.08 2.716 47 890.19 2.228 41 858.87 2.150 38 850.81 2.129 40 849.71 2.127 38 848.24 2.123 34 845.31 2.116 43 835.97 2.092 89 832.86 2.084 87 830.29 2.078 78 748.60 1.874 39 517.26 1.295 48 514.70 1.288 46
in CDCl3
KBr disc
nujol mull
