HYOSCINE HYDROCHLORIDE(55-16-3) 13C NMR
Product NameHYOSCINE HYDROCHLORIDE
CAS55-16-3
Molecular FormulaC17H22ClNO4
Molecular Weight339.81
InChIInChI=1/C17H21NO4.ClH/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H/t11-,12-,13-,14+,15-,16+;/s3
InChIKey KXPXJGYSEPEXMF-MLRWSLNSNA-N
Smiles[C@]12([H])O[C@@]1([H])[C@@]1([H])N(C)[C@]2([H])C[C@@H](OC(=O)[C@H](CO)C2C=CC=CC=2)C1.Cl |&1:0,3,5,9,12,16,r|
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MassMS-NW-2339 scopolamine hydrochloride C17H21NO4 HCl (Mass of molecular ion: 303)
Source Temperature: 210 °C Sample Temperature: 130 °C Direct, 75 eV
15.0 3.8 18.0 3.3 27.0 4.4 28.0 4.4 29.0 2.4 30.0 2.3 31.0 3.2 35.0 3.2 36.0 28.4 37.0 1.0 38.0 9.2 39.0 7.4 40.0 1.4 41.0 14.9 42.0 46.0 43.0 4.6 44.0 6.0 50.0 1.1 51.0 3.7 52.0 1.2 53.0 3.4 54.0 2.4 55.0 5.9 56.0 4.6 57.0 13.7 58.0 3.6 63.0 2.1 65.0 4.9 66.0 2.2 67.0 8.1 68.0 9.1 69.0 4.0 70.0 5.7 72.0 1.8 77.0 10.5 78.0 4.2 79.0 7.2 80.0 3.0 81.0 17.1 82.0 10.2 83.0 3.9 84.0 3.4 86.0 1.7 89.0 3.3 90.0 5.9 91.0 12.3 92.0 1.9 93.0 5.9 94.0 100.0 95.0 10.2 96.0 8.6 97.0 21.4 98.0 3.6 103.0 16.2 104.0 3.9 106.0 1.6 107.0 3.6 108.0 49.5 109.0 12.3 110.0 11.5 111.0 3.3 112.0 1.2 118.0 4.9 120.0 12.4 121.0 10.9 122.0 3.5 124.0 1.2 126.0 2.2 136.0 35.9 137.0 33.0 138.0 97.6 139.0 8.9 154.0 36.3 155.0 4.5 303.0 19.1 304.0 3.5
400 MHz in D2O
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1H NMR 399.65 MHz C17 H21 N O4 0.032 g : 0.5 ml D2O scopolamine hydrochloride 
Assign. Shift(ppm)
A 7.45 B 7.41 C 7.38 D 5.068 E 4.200 F 3.98 to 3.94 G 3.82 J 3.081 K 2.832 L 2.471 M 2.405 N 2.047 P 1.838 ASSIGNED BY C-H COSY
Hz ppm Int.2982.30 7.463 235 2980.83 7.459 241 2975.10 7.445 267 2974.37 7.443 277 2968.26 7.428 151 2966.92 7.424 164 2961.30 7.410 156 2955.08 7.395 266 2953.61 7.391 383 2946.78 7.374 207 2945.68 7.371 212 2030.40 5.081 80 2030.03 5.080 80 2025.76 5.069 143 2025.39 5.068 142 2020.63 5.056 80 1681.03 4.207 125 1677.86 4.199 125 1676.39 4.195 99 1667.36 4.173 78 1597.53 3.998 81 1596.19 3.994 81 1590.94 3.981 176 1589.11 3.977 292 1587.28 3.972 284 1582.15 3.959 168 1580.69 3.956 153 1579.83 3.954 151 1575.56 3.943 209 1527.34 3.822 177 1524.90 3.816 296 1521.48 3.808 214 1233.15 3.086 186 1229.86 3.078 192 1131.84 2.833 1000 997.44 2.496 69 997.07 2.495 69 979.98 2.453 85 975.34 2.441 86 970.21 2.428 76 952.88 2.385 82 826.29 2.068 108 825.68 2.067 106 809.57 2.026 85 808.84 2.024 89 808.35 2.023 87 742.55 1.859 105 742.19 1.858 104 725.71 1.816 89 725.22 1.815 89 724.85 1.814 89
in D2O
KBr disc
nujol mull
