Raubasine(483-04-5) IR2
Molecular FormulaC21H24N2O3
Molecular Weight352.43
InChIInChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
InChIKey GRTOGORTSDXSFK-XJTZBENFSA-N
SmilesN1C2=C(C=CC=C2)C2=C1[C@@]1(C[C@]3([C@]([C@H](C)OC=C3C(OC)=O)([H])CN1CC2)[H])[H]
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MassMS-IW-2130 ajmalicine C21H24N2O3 (Mass of molecular ion: 352)
Source Temperature: 160 °C Sample Temperature: 170 °C Direct, 75 eV
15.0 2.9 27.0 2.7 28.0 3.2 29.0 4.4 39.0 5.1 40.0 1.1 41.0 5.8 42.0 9.3 43.0 2.9 51.0 2.1 52.0 1.1 53.0 3.6 54.0 2.0 55.0 13.4 56.0 2.4 59.0 2.3 63.0 1.5 65.0 2.7 66.0 1.3 67.0 2.3 68.0 1.6 75.0 1.0 76.0 1.2 77.0 8.2 78.0 1.8 79.0 2.9 80.0 1.2 81.0 1.3 82.0 1.0 89.0 2.0 90.0 1.3 91.0 2.5 92.0 1.3 93.0 1.2 94.0 1.1 95.0 4.1 96.0 1.1 101.0 1.5 102.0 2.4 103.0 2.3 104.0 1.2 107.0 1.6 109.0 1.0 110.0 1.2 111.0 1.4 114.0 1.4 115.0 8.5 116.0 3.4 117.0 3.7 118.0 1.8 121.0 1.3 123.0 2.7 125.0 1.4 127.0 5.1 128.0 9.2 129.0 11.0 130.0 7.4 131.0 2.1 137.0 1.0 139.0 1.9 140.0 3.1 141.0 2.5 142.0 7.7 143.0 14.5 144.0 12.0 145.0 1.9 146.0 1.0 152.0 1.5 153.0 3.8 154.0 11.5 155.0 9.2 156.0 100.0 157.0 19.1 158.0 2.3 160.0 1.9 160.5 1.1 166.0 2.0 167.0 7.7 168.0 10.5 169.0 28.0 170.0 17.5 171.0 14.6 172.0 2.5 176.0 9.0 176.5 2.2 178.0 1.2 179.0 1.3 180.0 3.9 181.0 2.5 182.0 6.0 183.0 12.3 184.0 76.0 185.0 17.3 186.0 2.9 191.0 1.1 192.0 1.3 193.0 1.4 194.0 1.7 195.0 2.5 196.0 3.6 197.0 3.3 198.0 2.2 204.0 1.2 205.0 1.5 206.0 2.8 207.0 3.1 208.0 5.9 209.0 19.5 210.0 4.4 211.0 1.1 218.0 1.1 219.0 1.4 220.0 1.5 221.0 3.8 222.0 4.9 223.0 5.6 224.0 2.4 225.0 11.5 226.0 2.2 234.0 1.1 235.0 2.9 236.0 1.7 237.0 2.1 238.0 2.6 246.0 2.3 247.0 1.5 249.0 2.9 250.0 1.1 251.0 2.2 263.0 2.4 264.0 1.0 265.0 5.2 266.0 1.1 291.0 1.1 292.0 1.1 293.0 1.8 319.0 1.1 321.0 2.9 323.0 1.6 337.0 3.2 351.0 38.5 352.0 53.2 353.0 12.6 354.0 2.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C21 H24 N2 O3 0.035 g : 0.5 ml CDCl3 ajmalicine 
Assign. Shift(ppm)
A 8.06 B 7.535 C 7.460 D 7.273 E 7.123 F 7.076 G 4.409 J 3.733 K 3.365 L 3.211 M 3.081 N 3.00 P 2.946 Q 2.733 R 2.664 S 2.413 T 2.212 U 2.132 V 1.305 X 1.163 ASSIGNED BY C-H AND H-H COSY
Hz ppm Int.3221.80 8.062 65 3012.57 7.539 156 3010.74 7.534 158 2985.47 7.471 67 2977.91 7.452 75 2910.77 7.284 72 2904.05 7.267 68 2903.08 7.265 99 2855.59 7.146 34 2854.37 7.143 38 2848.51 7.128 72 2847.29 7.125 72 2840.70 7.108 60 2839.23 7.105 53 2834.84 7.094 70 2833.50 7.090 73 2827.03 7.074 77 2826.05 7.072 75 2819.95 7.057 37 2818.85 7.054 32 1767.94 4.424 40 1764.04 4.414 43 1761.35 4.408 42 1757.45 4.398 43 1492.07 3.734 1000 1351.56 3.382 35 1349.85 3.378 37 1340.21 3.354 37 1338.62 3.350 38 1289.55 3.227 43 1277.22 3.196 44 1235.23 3.091 35 1230.10 3.078 33 1224.12 3.063 47 1183.84 2.963 54 1181.27 2.956 62 1173.58 2.937 53 1170.90 2.930 53 1101.32 2.756 30 1098.63 2.749 33 1097.17 2.746 40 1081.91 2.708 34 1076.90 2.695 37 1065.92 2.668 56 1061.65 2.657 43 965.58 2.417 34 964.48 2.414 34 962.52 2.409 30 896.85 2.245 40 885.74 2.217 84 875.24 2.191 74 850.46 2.129 36 527.47 1.320 62 515.26 1.290 60 468.26 1.172 329 461.67 1.156 331
in CDCl3
KBr disc
nujol mull
