HYDRASTININE HCL(RG)(4884-68-8) MS
Product NameHYDRASTININE HCL(RG)
CAS4884-68-8
Molecular FormulaC11H13NO3.ClH
Molecular Weight243.689
InChIInChI=1S/C11H13NO3.ClH/c1-12-3-2-7-4-9-10(15-6-14-9)5-8(7)11(12)13;/h4-5,11,13H,2-3,6H2,1H3;1H
InChIKey DLNQCQJCIITVHC-UHFFFAOYSA-N
SmilesC12C(O)N(CCC1=CC1OCOC=1C=2)C.Cl
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MassMS-NW-6981 6-methyl-5,6,7,8-tetrahydro-1,3-dioxolo(4,5-g)isoquinolin-5-ol hydrochloride C11H13NO3 HCl (Mass of molecular ion: 207)
Source Temperature: 230 °C Sample Temperature: 180 °C Direct, 75 eV
15.0 2.8 18.0 2.5 27.0 1.8 28.0 1.5 29.0 1.1 35.0 3.7 36.0 23.5 37.0 1.3 38.0 7.2 39.0 5.9 40.0 1.1 41.0 2.3 42.0 20.9 43.0 1.1 50.0 3.7 51.0 6.0 52.0 1.8 53.0 1.6 62.0 3.4 63.0 6.6 64.0 3.0 65.0 5.1 65.5 4.6 66.0 1.5 74.0 1.2 75.0 1.4 76.0 1.5 77.0 5.8 78.0 2.2 79.0 1.2 80.5 1.2 86.0 1.0 87.0 1.5 87.5 1.0 88.0 2.0 89.0 12.5 90.0 6.6 91.0 7.7 92.0 1.6 93.5 3.4 94.0 1.1 94.5 7.7 95.0 2.7 102.0 1.6 103.0 2.8 104.0 1.0 105.0 1.1 115.0 2.3 116.0 3.5 117.0 3.2 118.0 2.2 119.0 1.9 130.0 8.0 131.0 4.5 132.0 4.9 133.0 1.0 135.0 1.2 146.0 1.0 147.0 27.5 148.0 100.0 149.0 12.8 150.0 1.2 159.0 1.6 160.0 3.9 161.0 1.9 162.0 4.9 163.0 1.1 172.0 4.2 173.0 6.8 174.0 2.3 175.0 3.3 176.0 2.8 177.0 1.6 188.0 55.2 189.0 17.5 190.0 83.3 191.0 58.2 192.0 7.2
400 MHz in DMSO-d6 at 50.C
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1H NMR 399.65 MHz C11 H12 Cl N O3 0.041 g : 0.5 ml DMSO-d6 at 50 C 6-methyl-7,8-dihydro-1,3-dioxolo(4,5-g)isoquinolin-5(6H)-one hydrochloride 
Assign. Shift(ppm)
A 9.41 B 7.431 C 7.144 D 6.236 E 3.985 F 3.731 G 3.163
Hz ppm Int.3759.61 9.408 121 2970.12 7.432 376 2855.38 7.145 257 2492.52 6.237 1000 1601.41 4.008 92 1593.17 3.987 174 1584.63 3.966 106 1491.24 3.732 606 1275.02 3.191 123 1266.78 3.170 211 1258.24 3.149 116
in DMSO-d6
D2O
KBr disc
nujol mull
