ISOVALERYLSHIKONIN(52387-14-1) MS
Product NameISOVALERYLSHIKONIN
CAS52387-14-1
Molecular FormulaC21H24O6
Molecular Weight372.41
InChIInChI=1S/C21H24O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,10,12,17,22-23H,8-9H2,1-4H3/t17-/m1/s1
InChIKey UTOUNDHZJFIVPK-QGZVFWFLSA-N
SmilesC(O[C@@H](C1=CC(=O)C2=C(C1=O)C(O)=CC=C2O)C/C=C(/C)\C)(=O)CC(C)C
-
MassMS-IW-3619 (R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydro-2-naphthyl)-4-methyl-3-pentenyl isovalerate C21H24O6 (Mass of molecular ion: 372)
Source Temperature: 160 °C Sample Temperature: 120 °C Direct, 75 eV
18.0 3.3 27.0 4.8 28.0 1.5 29.0 8.0 39.0 5.8 41.0 27.4 42.0 3.1 43.0 14.4 45.0 3.9 51.0 2.7 52.0 2.0 53.0 3.2 55.0 3.9 56.0 1.3 57.0 59.9 58.0 2.8 59.0 1.2 60.0 25.1 61.0 1.9 63.0 1.7 65.0 2.0 67.0 1.1 69.0 16.3 70.0 1.1 76.0 1.0 77.0 3.3 78.0 1.3 79.0 2.1 80.0 1.2 81.0 1.0 85.0 100.0 86.0 6.4 87.0 5.5 89.0 1.5 91.0 4.9 92.0 2.9 93.0 1.2 102.0 1.0 103.0 1.0 105.0 1.4 107.0 1.7 108.0 4.2 115.0 2.2 119.0 1.2 121.0 1.9 127.0 1.2 128.0 1.3 134.0 1.2 135.0 2.1 136.0 2.7 137.0 3.8 152.0 1.3 153.0 1.1 163.0 1.1 165.0 1.7 171.0 1.1 175.0 1.2 178.0 1.1 181.0 1.2 187.0 1.3 189.0 2.0 190.0 2.8 191.0 3.5 197.0 1.0 199.0 1.3 204.0 4.5 213.0 1.1 215.0 2.8 216.0 3.0 217.0 1.0 218.0 1.9 219.0 5.6 220.0 18.1 221.0 2.4 224.0 1.0 225.0 1.2 227.0 5.4 228.0 5.4 229.0 7.7 230.0 1.4 237.0 4.0 239.0 1.3 241.0 3.2 242.0 1.6 251.0 1.5 252.0 5.1 253.0 4.2 254.0 5.2 255.0 36.3 256.0 6.5 257.0 1.2 268.0 2.2 269.0 2.9 270.0 98.0 271.0 22.9 272.0 9.7 273.0 1.5 288.0 3.0 372.0 1.4
400 MHz in CDCl3
-
1H NMR 399.65 MHz C21 H24 O6 52 mg : 0.5 ml CDCl3 (R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydro-2-naphthyl)-4-methyl-3-pentenyl isovalerate 
Assign. Shift(ppm)
A *1 12.6 B *1 12.4 C 7.170 D 6.990 E 6.046 F 5.132 G *2 2.618 J *2 2.472 K 2.28 L 2.139 M *3 1.688 N *3 1.587 P 0.98
Hz ppm Int.5026.09 12.577 501 4959.96 12.411 580 2865.82 7.171 1000 2794.39 6.993 295 2793.29 6.990 280 2422.93 6.063 57 2421.83 6.060 57 2418.53 6.052 68 2417.43 6.049 67 2415.42 6.044 72 2414.32 6.042 66 2411.02 6.033 58 2409.92 6.031 52 2051.46 5.134 61 1039.65 2.602 38 993.86 2.487 51 986.35 2.469 42 916.93 2.295 173 913.08 2.285 197 909.24 2.276 238 906.31 2.268 211 867.48 2.171 38 860.70 2.154 63 854.11 2.138 69 847.33 2.121 51 846.78 2.119 48 675.15 1.690 454 674.24 1.688 438 634.49 1.588 511 396.19 0.992 690 394.54 0.988 655 389.59 0.975 665 387.95 0.971 629
KBr disc
nujol mull
