dobutamine hydrochloride(52663-81-7) MS
Product Namedobutamine hydrochloride
CAS52663-81-7
Molecular FormulaC18H24ClNO3
Molecular Weight337.84106
InChIInChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;/h4-9,12-13,19-22H,2-3,10-11H2,1H3;1H
InChIKey BQKADKWNRWCIJL-UHFFFAOYSA-N
SmilesC1(=CC=C(C=C1O)CCNC(C)CCC1C=CC(O)=CC=1)O.Cl
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MassMS-IW-3430 (+-)-p-(2-(3-(p-hydroxyphenyl)-1-methylpropylamino)ethyl)pyrocatechol hydrochloride C18H23NO3 HCl (Mass of molecular ion: 301)
Source Temperature: 150 °C Sample Temperature: 130 °C Direct, 75 eV
18.0 2.2 27.0 1.3 28.0 2.6 29.0 1.1 30.0 9.3 35.0 1.8 36.0 15.0 38.0 5.2 39.0 2.7 41.0 2.2 42.0 1.9 43.0 1.0 44.0 5.5 51.0 3.3 52.0 1.2 53.0 1.8 55.0 2.8 56.0 9.0 57.0 8.0 58.0 100.0 59.0 5.8 65.0 3.1 70.0 5.6 71.0 1.1 77.0 9.8 78.0 3.6 79.0 2.4 89.0 1.3 91.0 8.2 94.0 1.1 105.0 1.7 106.0 2.9 107.0 65.8 108.0 6.0 119.0 3.5 120.0 2.9 121.0 1.4 123.0 6.8 124.0 2.1 133.0 3.7 136.0 2.7 137.0 18.4 138.0 1.8 147.0 1.2 148.0 2.3 149.0 1.1 152.0 1.2 162.0 1.3 176.0 3.1 177.0 1.9 178.0 81.2 179.0 11.3 180.0 14.0 181.0 1.6 299.0 1.0 300.0 1.1 301.0 7.7 302.0 1.7
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C18 H23 N O3 0.040 g : 0.5 ml DMSO-d6 (+-)-p-(2-(3-(p-hydroxyphenyl)-1-methylpropylamino)ethyl)pyrocatechol hydrochloride 
Assign. Shift(ppm)
A *1 9.28 B 8.99 C *1 9.93 D *1 8.87 E 7.018 F 6.713 G 6.698 J 6.665 K 6.498 L 3.12 M 3.01 N 2.80 P *2 2.60 Q *2 2.46 R *3 2.04 S *3 1.71 T 1.281 ASSIGNED BY H-H COSY.
Hz ppm Int.3706.97 9.276 468 3613.59 9.042 48 3608.55 9.030 75 3602.60 9.015 92 3597.56 9.002 87 3586.12 8.974 93 3580.93 8.961 105 3568.57 8.930 344 3556.06 8.898 42 3546.60 8.875 284 2812.35 7.038 76 2809.60 7.031 703 2801.06 7.009 828 2798.31 7.002 125 2689.82 6.731 106 2687.07 6.724 999 2684.94 6.719 330 2681.27 6.710 721 2678.53 6.703 958 2675.63 6.695 156 2673.34 6.690 780 2668.76 6.678 47 2664.95 6.669 550 2662.81 6.663 597 2601.93 6.511 308 2599.79 6.506 298 2593.84 6.491 258 2591.71 6.485 257 1250.15 3.129 84 1246.34 3.119 97 1241.76 3.108 86 1241.15 3.106 87 1237.18 3.096 65 1231.08 3.081 33 1217.65 3.047 57 1217.04 3.046 57 1209.87 3.028 152 1203.46 3.012 207 1197.05 2.996 183 1189.73 2.977 83 1134.34 2.839 43 1128.08 2.823 139 1123.96 2.813 185 1121.22 2.806 217 1115.11 2.791 218 1107.33 2.771 108 1101.99 2.758 49 1054.23 2.638 49 1049.19 2.626 63 1044.01 2.613 71 1039.73 2.602 111 1035.31 2.591 96 1030.12 2.578 97 1025.09 2.565 86 997.01 2.495 92 990.30 2.478 102 986.94 2.470 106 982.97 2.460 83 980.38 2.454 107 976.56 2.444 75 972.90 2.435 70 966.49 2.419 60 831.60 2.081 34 827.64 2.071 43 825.35 2.066 48 821.38 2.056 75 821.08 2.055 75 818.02 2.047 85 814.67 2.039 82 811.61 2.031 86 808.11 2.023 87 804.44 2.013 55 801.85 2.007 48 799.41 2.001 33 798.03 1.997 38 701.45 1.756 38 696.56 1.743 46 691.83 1.732 80 686.95 1.719 93 682.83 1.709 78 682.53 1.708 78 678.41 1.698 87 673.68 1.686 67 668.95 1.674 41 663.76 1.661 31 515.44 1.290 1000 508.88 1.274 993
in DMSO-d6
KBr disc
nujol mull
