Quinine hydrochloride(130-89-2) IR1
Product NameQuinine hydrochloride
CAS130-89-2
Molecular FormulaC20H25ClN2O2
Molecular Weight360.88
InChIInChI=1/C20H24N2O2.ClH/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 LBSFSRMTJJPTCW-QJLYHTAINA-N
SmilesC12C=C(C=CC=1N=CC=C2[C@@H](O)[C@]1([H])C[C@]2([H])CCN1C[C@@H]2C=C)OC.Cl |&1:10,12,15,21,r|
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Assign. Shift(ppm)
A 8.640 B 7.66 C 7.651 D 6.935 E 6.853 F 6.39 G 6.36 J 5.527 K 5.00 L 5.00 M 4.55 N 3.641 O 3.445 P 3.300 Q 3.150 R 3.029 S 2.70 T 2.25 U 2.13 V 2.06 W 1.85 X 1.28 J(J,L)=10.3HZ J(J,K)=17.2HZ J(J,S)=6.7HZ J(O,R)=13.4HZ J(O,S)=10.7HZ J(O,M)=11.9HZ J(Q,T)=5.3HZ J(S,R)=5.1HZ J(U,X)=13.6HZ J(U,P)=7.7HZ ASSIGNED BY H-H COSY.Spectral Code: 1H NMR : 400 MHz in CDCl3
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ppm Int. Assign.
158.14 1000 1 146.86 425 2 144.30 950 3 143.48 681 4 137.37 794 5 131.08 419 6 125.27 750 7 122.19 438 8 118.81 419 9 117.20 450 10 99.78 394 11 66.02 425 12 60.19 450 13 57.00 538 14 54.75 294 15 44.14 300 16 37.18 463 17 26.95 400 18 24.32 306 19 18.16 288 20Spectral Code: 13C NMR : in CDCl3
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Spectral Code: IR : KBr disc
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Spectral Code: Raman : 4880 A,200 M,powder
