Cinchonidine(485-71-2) IR2
Product NameCinchonidine
CAS485-71-2
Molecular FormulaC19H22N2O
Molecular Weight294.39
InChIInChI=1/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/s3
InChIKey KMPWYEUPVWOPIM-BLBXHXOWNA-N
Smiles[C@@]1([H])(C[C@]2([H])CCN1C[C@@H]2C=C)[C@H](O)C1=CC=NC2C=CC=CC1=2 |&1:0,3,9,12,r|
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MassMS-NW-7035 cinchonidine C19H22N2O (Mass of molecular ion: 294)
Source Temperature: 200 °C Sample Temperature: 170 °C Direct, 75 eV
27.0 3.7 28.0 2.8 29.0 2.5 39.0 5.7 41.0 10.9 42.0 10.9 43.0 1.3 44.0 1.3 50.0 1.1 51.0 2.9 52.0 1.6 53.0 5.9 54.0 3.6 55.0 6.2 56.0 2.4 63.0 1.3 65.0 2.1 66.0 1.2 67.0 3.8 68.0 2.3 69.0 1.5 74.0 1.0 75.0 2.9 76.0 1.5 77.0 8.3 78.0 1.6 79.0 6.0 80.0 3.1 81.0 9.6 82.0 3.8 91.0 1.7 93.0 1.5 94.0 2.6 95.0 3.3 101.0 4.2 102.0 3.2 103.0 4.4 105.0 1.0 106.0 1.0 107.0 1.0 108.0 1.8 115.0 2.3 127.0 1.2 128.0 5.3 129.0 4.3 130.0 15.2 131.0 1.9 134.0 1.0 136.0 100.0 137.0 10.8 138.0 1.3 142.0 2.4 143.0 2.9 154.0 2.2 156.0 1.9 158.0 3.6 159.0 6.0 160.0 1.0 166.0 1.5 167.0 2.5 168.0 2.0 169.0 1.3 170.0 1.3 183.0 1.1 184.0 1.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C19 H22 N2 O saturated in CDCl3 cinchonidine 
Assign. Shift(ppm)
A 8.701 B 8.034 C 7.918 D 7.591 E 7.556 F 7.278 G 5.668 J 5.64 K 5.57 L 4.92 M 4.87 N 3.510 P 3.04 Q 3.005 R 2.60 S 2.54 T 2.22 U 1.81 to 1.71 V 1.49 to 1.41 J(G,T)=7.7HZ J(Q,R)=-13.8HZ J(Q,T)=10.2HZ ASSIGNED BY H-H COSY.
Hz ppm Int.3479.74 8.707 958 3475.22 8.696 1000 3215.70 8.047 470 3214.84 8.045 505 3207.28 8.026 542 3206.42 8.024 545 3168.58 7.929 424 3160.52 7.909 446 3160.16 7.908 448 3042.36 7.613 287 3041.14 7.610 314 3035.52 7.596 359 3034.06 7.592 516 3032.71 7.589 332 3027.10 7.575 332 3025.76 7.572 361 3022.09 7.562 751 3017.70 7.551 729 2916.75 7.299 282 2915.53 7.296 304 2909.91 7.282 319 2908.45 7.278 491 2901.49 7.261 263 2900.27 7.258 270 2285.40 5.719 217 2277.71 5.700 235 2275.02 5.693 251 2268.19 5.676 329 2267.46 5.674 343 2260.62 5.657 378 2257.93 5.650 603 2255.00 5.643 387 2254.52 5.642 394 2254.27 5.641 394 2250.24 5.631 327 2226.07 5.571 211 1974.37 4.941 341 1972.78 4.937 537 1971.44 4.933 394 1957.15 4.898 334 1955.69 4.894 520 1953.86 4.889 597 1952.64 4.886 536 1951.05 4.882 372 1943.48 4.863 374 1942.38 4.861 444 1940.80 4.857 337 1405.03 3.516 152 1404.66 3.515 151 1404.05 3.514 146 1402.83 3.511 156 1402.47 3.510 156 1400.76 3.505 146 1400.27 3.504 144 1225.59 3.067 112 1225.10 3.066 112 1224.61 3.065 112 1223.75 3.063 116 1222.53 3.060 132 1222.05 3.058 134 1221.56 3.057 131 1220.70 3.055 126 1214.72 3.040 236 1214.36 3.039 237 1211.91 3.033 379 1208.86 3.025 164 1207.40 3.022 150 1204.96 3.016 146 1204.47 3.014 149 1204.10 3.013 150 1201.66 3.007 296 1198.12 2.998 300 1187.99 2.973 274 1049.68 2.627 175 1047.12 2.621 196 1044.92 2.615 207 1042.60 2.609 189 1035.89 2.592 166 1033.57 2.587 177 1031.13 2.581 209 1028.93 2.575 233 1024.29 2.563 118 1024.05 2.563 118 1023.68 2.562 119 1023.32 2.561 119 1018.19 2.548 141 1017.70 2.547 148 1016.97 2.545 143 1016.60 2.544 142 1014.28 2.538 168 1011.11 2.530 136 1010.25 2.528 131 887.94 2.222 174 723.39 1.811 154 709.84 1.777 632 585.69 1.466 241 575.93 1.442 332 566.41 1.418 165
in CDCl3
KBr disc
nujol mull
