Alizarin Complexone (3952-78-1) IR1
Product NameAlizarin Complexone
CAS3952-78-1
Molecular FormulaC19H15NO8
Molecular Weight385.32
InChIInChI=1S/C19H15NO8/c21-13(22)7-20(8-14(23)24)6-9-5-12-15(19(28)16(9)25)18(27)11-4-2-1-3-10(11)17(12)26/h1-5,25,28H,6-8H2,(H,21,22)(H,23,24)
InChIKey PWIGYBONXWGOQE-UHFFFAOYSA-N
SmilesC(O)(=O)CN(CC(O)=O)CC1=C(O)C(O)=C2C(=C1)C(=O)C1=C(C=CC=C1)C2=O
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MassMS-NW-7743 (((3,4-dihydroxy-9,10-dioxo-9,10-dihydro-2-anthryl)methyl)imino)diacetic acid C19H15NO8 (H2O) (Mass of molecular ion: 385)
Source Temperature: 200 °C Sample Temperature: 180 °C Direct, 75 eV
12.0 1.0 14.0 2.3 15.0 7.4 16.0 3.1 17.0 3.2 18.0 10.6 27.0 2.4 28.0 17.7 29.0 4.3 30.0 17.6 31.0 6.6 36.0 1.5 38.0 1.3 39.0 1.9 40.0 3.1 41.0 7.5 42.0 100.0 43.0 12.3 44.0 71.6 45.0 7.0 50.0 2.3 51.0 1.7 55.0 1.0 56.0 1.0 57.0 1.8 58.0 3.1 59.0 1.5 60.0 16.5 62.0 1.1 63.0 3.0 69.0 1.4 70.0 1.8 74.0 3.5 75.0 2.5 76.0 3.5 77.0 3.1 86.0 2.1 87.0 1.9 88.0 50.6 89.0 3.6 91.0 1.0 100.0 4.3 101.0 2.8 102.0 5.4 104.0 1.2 105.0 2.3 113.0 1.9 115.0 5.5 125.0 1.1 126.0 2.4 127.0 2.2 133.0 3.7 137.0 1.0 138.0 1.4 139.0 5.8 140.0 2.5 141.0 2.4 142.0 1.0 150.0 1.2 151.0 2.0 152.0 3.2 153.0 1.0 155.0 1.2 157.0 1.8 168.0 3.9 169.0 1.2 180.0 1.9 181.0 1.0 183.0 1.2 184.0 1.5 186.0 2.5 196.0 8.8 197.0 4.3 198.0 1.4 212.0 1.4 224.0 4.0 225.0 2.7 226.0 3.2 239.0 1.3 240.0 6.2 241.0 1.5 252.0 6.5 253.0 3.5 254.0 30.3 255.0 5.4 256.0 1.0 270.0 3.4 274.0 5.2 275.0 1.1 276.0 1.8
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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1H NMR 399.65 MHz C19 H15 N O8 0.031 g : 0.5 ml DMSO-d6 (((3,4-dihydroxy-9,10-dioxo-9,10-dihydro-2-anthryl)methyl)imino)diacetic acid 
Assign. Shift(ppm)
A 12.5 B *1 8.15 C *1 8.10 D 7.88 E 7.577 F 4.002 G 3.520
Hz ppm Int.3260.91 8.160 111 3260.00 8.158 107 3258.72 8.154 105 3254.32 8.143 116 3252.85 8.140 127 3242.23 8.113 123 3240.76 8.109 114 3234.72 8.094 120 3234.35 8.093 121 3233.99 8.093 125 3153.03 7.890 162 3151.93 7.887 157 3148.45 7.879 208 3145.88 7.872 143 3145.52 7.871 144 3145.15 7.870 143 3144.79 7.869 140 3144.42 7.868 140 3137.09 7.850 66 3028.47 7.578 416 1599.96 4.004 427 1407.08 3.521 1000
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1H NMR 89.56 MHz C19 H15 N O8 0.038 g : 0.5 ml DMSO-d6 (((3,4-dihydroxy-9,10-dioxo-9,10-dihydro-2-anthryl)methyl)imino)diacetic acid Assign. Shift(ppm)
A 8.12 B 7.87 C 7.576 D 5.6 E 4.009 F 3.522
Hz ppm Int.734.67 8.204 117 734.08 8.197 115 729.39 8.145 240 726.17 8.109 285 724.90 8.095 253 724.41 8.089 248 722.07 8.063 215 718.26 8.020 85 716.80 8.004 77 716.31 7.999 76 715.23 7.987 75 712.79 7.959 112 709.18 7.919 329 706.74 7.892 247 705.27 7.875 255 704.88 7.871 259 704.39 7.866 264 701.17 7.830 288 695.90 7.771 64 695.31 7.764 55 678.52 7.577 629 675.20 7.540 60 674.61 7.533 60 496.78 5.547 95 364.94 4.075 57 363.87 4.063 78 359.08 4.010 441 323.54 3.613 59 323.05 3.608 61 322.46 3.601 65 315.43 3.522 1000 306.84 3.427 60
in DMSO-d6
KBr disc
nujol mull
