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130-89-2

金鸡纳碱单盐酸盐(130-89-2)核磁图(1HNMR)

分子式:C20H25ClN2O2

分子量: 360.88

InChI:InChI=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

Smiles:C12C=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 20
    Spectral 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

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