BRUCINE HYDROCHLORIDE(5786-96-9) MS
Product NameBRUCINE HYDROCHLORIDE
CAS5786-96-9
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93
InChIInChI=1/C23H26N2O4.ClH/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;1H/t13-,18-,19-,21-,22-,23+;/s3
InChIKey LOAGDNZFQUISCJ-PWGSWZEPNA-N
SmilesO=C1C[C@]2([H])OCC=C3C[N@@]4CC[C@@]56[C@]4([H])C[C@]3([H])[C@]2([H])[C@]5([H])N1C1=CC(OC)=C(OC)C=C16.Cl |&1:3,10,13,14,17,19,21,r|
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MassMS2004-02413WA brucine hydrochloride C23H26N2O4 HCl (Mass of molecular ion: 394)
Source Temperature: 250 °C Sample Temperature: 80 °C Direct, 70 eV
36.0 2.2 41.0 1.1 42.0 1.0 55.0 1.7 56.0 1.0 77.0 1.6 79.0 1.6 80.0 1.0 91.0 1.6 93.0 1.0 94.0 1.1 106.0 1.2 107.0 3.2 108.0 1.9 117.0 1.1 119.0 1.1 120.0 3.7 121.0 1.6 122.0 1.3 132.0 1.0 133.0 1.0 134.0 2.0 136.0 1.8 138.0 1.5 146.0 1.7 160.0 1.3 161.0 1.8 162.0 3.1 163.0 1.2 174.0 1.5 188.0 1.5 189.0 1.8 190.0 2.9 191.0 1.3 197.0 3.6 202.0 1.0 203.0 4.9 204.0 2.5 228.0 1.0 243.0 1.0 244.0 1.1 256.0 1.3 257.0 1.5 258.0 1.0 280.0 1.2 351.0 1.2 365.0 1.3 379.0 18.3 380.0 4.6 393.0 3.0 394.0 100.0 395.0 25.6 396.0 4.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C23 H26 N2 O4 saturated in CDCl3 brucine hydrochloride 
Assign. Shift(ppm)
A 7.789 B 6.894 C 6.406 D 4.59 E 4.379 F *1 4.265 G *2 4.22 J *1 4.12 K 4.00 L 3.988 M 3.903 N 3.896 P *2 3.391 Q *3 3.38 R *3 3.21 S *4 3.155 T *5 2.682 U 2.603 V *6 2.57 W *5 2.209 X *4 2.100 Y *6 1.745 Z 1.417
Hz ppm Int.3113.04 7.790 366 2755.62 6.896 229 2560.42 6.407 46 2559.81 6.406 46 1835.33 4.593 39 1756.59 4.396 34 1753.42 4.388 59 1750.24 4.380 41 1748.17 4.375 40 1745.00 4.367 57 1741.94 4.359 32 1716.55 4.296 43 1709.47 4.278 48 1702.39 4.260 69 1695.43 4.243 62 1685.67 4.218 32 1671.63 4.183 34 1654.54 4.140 41 1648.80 4.126 40 1603.39 4.012 35 1598.75 4.001 136 1594.85 3.991 36 1593.99 3.989 36 1592.77 3.986 38 1592.04 3.984 39 1591.43 3.983 39 1588.26 3.975 123 1559.94 3.904 1000 1557.13 3.897 912 1362.18 3.409 65 1359.13 3.401 35 1348.51 3.375 88 1277.59 3.197 32 1276.61 3.195 32 1274.05 3.188 71 1265.50 3.167 73 1256.35 3.144 72 1247.80 3.123 59 1082.03 2.708 67 1078.98 2.700 66 1064.33 2.664 61 1061.28 2.656 62 1040.41 2.604 187 1021.12 2.556 35 888.06 2.223 33 887.82 2.222 33 880.49 2.204 33 847.66 2.122 44 841.55 2.106 46 705.08 1.765 45 704.59 1.764 46 689.33 1.725 42 573.85 1.436 32 570.92 1.429 50 567.99 1.422 32 563.35 1.410 32 560.42 1.403 49
in CDCl3
KBr disc
liquid film
nujol mull
