Croconazole hydrochloride(77174-66-4) 1H NMR
Product NameCroconazole hydrochloride
CAS77174-66-4
Molecular FormulaC18H16Cl2N2O
Molecular Weight347.23844
InChIInChI=1S/C18H15ClN2O.ClH/c1-14(21-10-9-20-13-21)17-7-2-3-8-18(17)22-12-15-5-4-6-16(19)11-15;/h2-11,13H,1,12H2;1H
InChIKey LWJUIYYIILPRRI-UHFFFAOYSA-N
SmilesC1(C=CC=CC=1OCC1C=CC=C(Cl)C=1)C(=C)N1C=NC=C1.Cl
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MassMS-IW-4290 1-(2-(3-chlorobenzyloxy)-alpha-methylenebenzyl)imidazole hydrochloride C18H15ClN2O HCl (Mass of molecular ion: 310)
Source Temperature: 190 °C Sample Temperature: 160 °C Direct, 75 eV
27.0 1.2 28.0 2.4 36.0 2.4 38.0 1.2 39.0 4.3 40.0 2.2 41.0 3.3 50.0 1.2 51.0 3.4 52.0 1.2 62.0 1.2 63.0 7.2 64.0 2.5 65.0 2.6 68.0 6.2 69.0 2.8 75.0 2.1 76.0 1.9 77.0 4.5 78.0 1.0 81.0 1.7 89.0 25.4 90.0 14.8 91.0 11.6 92.0 1.2 99.0 6.1 101.0 2.9 102.0 2.6 103.0 5.2 104.0 1.2 115.0 1.5 116.0 1.2 118.0 16.0 119.0 5.2 120.0 1.1 125.0 99.6 126.0 10.1 127.0 32.8 128.0 4.5 129.0 1.3 130.0 12.5 131.0 7.0 132.0 1.1 144.0 1.5 146.0 4.8 147.0 1.0 149.0 1.0 156.0 4.2 157.0 15.5 158.0 8.4 159.0 1.6 165.0 6.2 166.0 1.1 167.0 2.1 168.0 1.5 171.0 1.6 172.0 2.1 178.0 2.1 179.0 1.9 184.0 3.7 185.0 100.0 186.0 13.6 187.0 1.1 191.0 4.5 192.0 3.5 193.0 7.8 194.0 1.8 195.0 2.1 199.0 1.9 207.0 2.8 208.0 1.6 215.0 1.6 217.0 1.3 241.0 1.8 242.0 10.8 243.0 23.3 244.0 7.2 245.0 7.8 246.0 1.4 268.0 2.2 281.0 1.9 282.0 3.9 283.0 4.8 284.0 1.9 285.0 1.4 293.0 2.2 295.0 3.3 309.0 32.7 310.0 78.9 311.0 26.7 312.0 27.3 313.0 5.5
400 MHz in CDCl3
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1H NMR 399.65 MHz C18 H15 Cl N2 O 0.032 g : 0.5 ml CDCl3 1-(2-(3-chlorobenzyloxy)-alpha-methylenebenzyl)imidazole hydrochloride 
Assign. Shift(ppm)
A 8.617 B 7.502 C 7.410 D 7.388 E 7.335 F 7.307 G 7.279 J 7.109 K 7.074 L 7.00 M 6.99 N *1 5.861 P *1 5.521 Q 4.919 ASSIGNED BY H-H AND C-H COSY. J(A,D)=J(A,F)=1.3HZ J(B,C)=1.8HZ J(B,J)=7.6HZ J(B,M)=8.4HZ J(C,J)=7.6HZ J(N,P)=2.2HZ
Hz ppm Int.3443.73 8.617 347 3442.38 8.614 222 3007.57 7.526 122 3005.74 7.521 135 3000.00 7.507 163 2999.15 7.505 179 2998.29 7.503 192 2997.44 7.501 189 2991.70 7.486 150 2989.87 7.482 165 2966.31 7.423 228 2964.60 7.418 217 2958.74 7.404 279 2957.03 7.400 253 2954.22 7.393 218 2952.51 7.388 314 2951.05 7.385 229 2940.80 7.359 143 2933.11 7.340 328 2925.29 7.320 292 2921.88 7.312 229 2920.17 7.307 334 2918.46 7.303 206 2913.45 7.291 177 2912.23 7.287 220 2911.38 7.285 219 2910.16 7.282 196 2905.40 7.270 101 2904.17 7.267 107 2903.32 7.265 126 2902.10 7.262 99 2849.00 7.129 172 2848.02 7.127 191 2841.55 7.111 304 2840.58 7.108 334 2833.98 7.092 151 2833.01 7.089 160 2828.98 7.079 213 2827.27 7.075 344 2825.68 7.071 209 2803.34 7.015 261 2802.73 7.013 271 2796.39 6.998 224 2795.04 6.994 350 2790.53 6.983 129 2788.94 6.979 181 2343.51 5.864 420 2341.31 5.859 434 2207.76 5.525 331 2205.69 5.520 329 1966.06 4.920 1000
in CDCl3
KBr disc
nujol mull
