HYDROQUINIDINE HYDROCHLORIDE(1476-98-8) MS
Product NameHYDROQUINIDINE HYDROCHLORIDE
CAS1476-98-8
Molecular FormulaC20H27ClN2O2
Molecular Weight362.89
InChIInChI=1/C20H26N2O2.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;/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3;1H/t13-,14-,19+,20-;/s3
InChIKey MULXTQKDWYBJMO-ZAXYGKDDNA-N
SmilesC12C=C(C=CC1=NC=CC=2[C@H](O)[C@@]1([H])C[C@]2([H])CCN1C[C@@H]2CC)OC.Cl |&1:10,12,15,21,r|
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MassMS-NW-8996 hydroquinidine hydrochloride C20H26N2O2 HCl (Mass of molecular ion: 326)
Source Temperature: 260 °C Sample Temperature: 220 °C Direct, 75 eV
18.0 1.7 28.0 1.6 29.0 2.1 30.0 1.7 36.0 13.1 38.0 4.3 41.0 8.1 42.0 5.8 43.0 2.0 44.0 2.6 53.0 1.1 54.0 1.3 55.0 21.3 56.0 7.7 57.0 1.3 67.0 3.1 68.0 2.3 69.0 3.4 70.0 5.3 77.0 1.0 79.0 1.0 80.0 1.1 81.0 1.9 82.0 40.3 83.0 8.6 84.0 3.8 94.0 1.5 95.0 4.0 96.0 3.3 97.0 1.5 108.0 2.0 109.0 1.8 110.0 35.1 111.0 6.5 112.0 1.2 116.0 1.6 117.0 3.4 122.0 1.3 123.0 1.6 124.0 3.5 125.0 1.5 126.0 11.6 127.0 1.3 128.0 1.0 130.0 1.0 136.0 1.4 138.0 100.0 139.0 48.8 140.0 9.1 141.0 1.0 145.0 2.4 146.0 1.0 151.0 1.1 152.0 7.8 153.0 1.0 154.0 1.8 154.5 1.0 158.0 4.3 159.0 4.3 160.0 13.3 161.0 1.7 166.0 1.1 168.0 3.7 169.0 1.4 170.0 1.3 172.0 7.7 173.0 14.4 174.0 6.8 175.0 1.1 176.0 1.5 183.0 1.1 184.0 2.2 185.0 1.3 186.0 4.8 187.0 3.4 188.0 6.0 189.0 26.4 190.0 3.5 196.0 2.2 197.0 1.0 198.0 2.3 199.0 2.2 200.0 2.8 201.0 11.0 202.0 3.6 211.0 1.0 212.0 1.2 213.0 1.4 214.0 3.4 215.0 1.5 222.0 1.0 224.0 1.9 225.0 1.0 226.0 1.2 227.0 1.3 240.0 1.1 241.0 1.0 243.0 1.1 251.0 1.1 252.0 6.7 253.0 1.8 267.0 2.6 268.0 1.3 269.0 6.9 270.0 1.7 279.0 1.5 281.0 1.4 283.0 1.4 285.0 5.3 286.0 1.0 295.0 1.3 297.0 17.5 298.0 4.0 308.0 1.5 309.0 5.2 310.0 2.3 311.0 14.7 312.0 3.2 324.0 1.6 325.0 4.1 326.0 81.1 327.0 20.8 328.0 2.9
400 MHz in CDCl3
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1H NMR 399.65 MHz C20 H26 N2 O2 0.037 g : 0.5 ml CDCl3 hydroquinidine hydrochloride 
Assign. Shift(ppm)
A 11.7 B 8.665 C 7.692 D 7.626 E 6.896 F 6.774 G 6.507 J 6.442 K *1 4.229 L 3.513 M *1 3.32 N 3.217 P *1 3.062 Q *2 3.390 R 1.932 S *3 1.78 T *3 1.65 U 0.953 V *2 0.93
Hz ppm Int.3465.33 8.671 133 3460.75 8.660 139 3076.28 7.698 137 3071.89 7.687 133 3052.84 7.639 167 3043.68 7.616 179 2762.15 6.912 94 2759.59 6.906 105 2752.99 6.889 89 2750.43 6.883 100 2708.85 6.779 139 2706.28 6.772 127 2602.61 6.513 74 2599.13 6.504 99 2576.42 6.447 105 2572.21 6.437 80 1700.33 4.255 30 1691.91 4.234 36 1689.71 4.228 39 1688.25 4.225 36 1687.51 4.223 36 1680.92 4.206 33 1679.45 4.203 33 1404.34 3.514 1000 1344.99 3.366 37 1344.63 3.365 37 1332.35 3.334 59 1331.99 3.333 59 1321.73 3.308 51 1317.52 3.297 50 1316.60 3.295 50 1316.23 3.294 50 1315.87 3.293 50 1295.54 3.242 37 1286.01 3.218 76 1276.49 3.195 38 1229.23 3.076 42 1217.87 3.048 38 956.68 2.394 38 955.03 2.390 42 953.75 2.387 40 953.38 2.386 40 771.86 1.932 73 723.14 1.810 45 719.29 1.800 54 718.75 1.799 54 710.32 1.778 66 702.63 1.759 45 702.26 1.758 45 701.89 1.757 44 697.86 1.747 38 690.90 1.729 42 684.49 1.713 54 677.35 1.695 82 669.84 1.677 70 666.18 1.667 49 660.86 1.654 54 657.02 1.644 47 654.09 1.637 86 646.76 1.619 63 388.13 0.972 217 380.80 0.953 444 373.66 0.935 198 368.16 0.922 55 363.77 0.911 31
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
