Difenidol hydrochloride(3254-89-5) IR2
Product NameDifenidol hydrochloride
CAS3254-89-5
Molecular FormulaC21H27NO
Molecular Weight309.45
InChIInChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2
InChIKey OGAKLTJNUQRZJU-UHFFFAOYSA-N
SmilesC(O)(CCCN1CCCCC1)(C1=CC=CC=C1)C1C=CC=CC=1
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MassMS-IW-3663 1,1-diphenyl-4-piperidino-1-butanol hydrochloride C21H27NO HCl (Mass of molecular ion: 309)
Source Temperature: 160 °C Sample Temperature: 140 °C Direct, 75 eV
18.0 1.8 36.0 3.2 38.0 1.1 41.0 3.5 42.0 2.8 44.0 1.7 55.0 3.4 56.0 1.0 69.0 1.7 70.0 1.8 77.0 4.1 84.0 3.3 85.0 1.1 91.0 2.3 96.0 5.5 97.0 1.0 98.0 100.0 99.0 7.7 105.0 5.1 111.0 2.4 115.0 1.1 127.0 7.0 129.0 1.4 147.0 1.7 232.0 2.2 309.0 2.4
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C21 H27 N O 0.034 g : 0.5 ml DMSO-d6 1,1-diphenyl-4-piperidino-1-butanol hydrochloride 
Assign. Shift(ppm)
A 10.4 B 7.463 C 7.278 D 7.167 E 5.73 F 3.235 G 2.971 J 2.737 K 2.326 L 1.797 M 1.70 N 1.65 P 1.62 R 1.330 ASSIGNED BY CH-COSY
Hz ppm Int.4172.97 10.442 58 2988.28 7.478 624 2987.06 7.475 855 2979.89 7.457 967 2978.82 7.454 949 2916.56 7.298 551 2909.09 7.280 1000 2901.15 7.260 637 2871.40 7.185 201 2870.33 7.183 379 2869.11 7.180 269 2864.69 7.168 181 2863.01 7.164 537 2856.90 7.149 126 2855.68 7.146 216 2854.61 7.143 143 2290.04 5.731 475 1299.44 3.252 160 1287.69 3.223 181 1197.66 2.997 91 1190.19 2.979 168 1185.15 2.966 172 1177.37 2.947 95 1109.01 2.775 62 1099.24 2.751 148 1087.34 2.721 144 1077.73 2.697 55 937.81 2.347 170 930.18 2.328 204 922.24 2.308 191 740.66 1.854 36 737.46 1.846 32 737.15 1.845 32 726.78 1.819 108 714.26 1.788 141 705.57 1.766 62 705.26 1.765 62 702.06 1.757 65 680.85 1.704 200 664.22 1.663 197 650.48 1.628 207 646.51 1.618 237 630.95 1.579 47 535.43 1.340 72 526.12 1.317 47 522.92 1.309 63 519.71 1.301 41
in DMSO-d6
KBr disc
nujol mull
