(+)-Griseofulvin(126-07-8) IR1
Product Name(+)-Griseofulvin
CAS126-07-8
Molecular FormulaC17H17ClO6
Molecular Weight352.77
InChIInChI=1/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/s3
InChIKey DDUHZTYCFQRHIY-ONINOZFXNA-N
SmilesO=C1C2C(=CC(OC)=C(Cl)C=2O[C@@]21[C@@H](CC(=O)C=C2OC)C)OC |&1:12,13,r|
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MassMS-IW-1186 (+)-griseofulvin C17H17ClO6 (Mass of molecular ion: 352)
Source Temperature: 220 °C Sample Temperature: 200 °C Direct, 75 eV
15.0 4.2 27.0 4.0 28.0 1.1 29.0 1.0 39.0 7.6 40.0 1.7 41.0 10.0 42.0 1.4 43.0 3.6 50.0 1.9 51.0 4.7 52.0 3.3 53.0 10.6 55.0 4.8 59.0 7.4 61.0 1.3 62.0 2.2 63.0 3.6 64.0 1.7 65.0 7.0 66.0 4.8 67.0 5.6 68.0 1.2 69.0 31.1 70.0 1.3 72.0 1.1 73.0 2.2 74.0 1.6 75.0 4.6 76.0 1.1 77.0 8.6 78.0 2.3 79.0 3.9 80.0 2.1 81.0 1.1 83.0 1.9 84.0 2.1 85.0 1.8 86.0 1.1 87.0 1.9 89.0 1.9 90.0 1.5 91.0 1.6 93.0 2.6 94.0 1.2 95.0 8.0 96.0 2.4 97.0 4.7 98.0 1.3 99.0 3.3 100.0 1.6 101.0 1.5 102.0 1.2 103.0 3.3 105.0 1.7 106.0 1.1 107.0 1.4 108.0 1.1 109.0 6.0 110.0 5.2 111.0 2.1 112.0 2.1 113.0 2.2 115.0 2.4 117.0 1.0 121.0 1.7 123.0 10.3 124.0 1.9 125.0 3.2 126.0 3.7 127.0 5.6 128.0 1.3 129.0 3.0 131.0 1.1 133.0 2.4 135.0 2.6 136.0 1.3 137.0 3.8 138.0 81.9 139.0 9.3 140.0 17.8 141.0 6.1 142.0 7.2 143.0 3.4 144.0 1.1 145.0 1.6 149.0 1.5 150.0 1.1 151.0 1.6 152.0 3.6 153.0 2.2 155.0 3.3 156.0 2.2 157.0 2.3 158.0 1.0 159.0 1.5 161.0 1.1 163.0 1.2 164.0 1.8 165.0 3.9 166.0 1.0 167.0 1.9 168.0 7.9 169.0 4.2 170.0 4.1 171.0 13.7 172.0 3.5 173.0 4.8 174.0 1.4 176.0 1.6 177.0 1.1 178.0 1.1 179.0 2.6 180.0 1.6 181.0 2.2 182.0 1.0 183.0 3.9 184.0 2.7 185.0 4.1 186.0 3.3 187.0 2.2 188.0 2.5 189.0 1.2 190.0 1.1 193.0 1.4 194.0 1.1 195.0 1.7 196.0 1.3 197.0 9.0 198.0 2.2 199.0 4.6 200.0 4.8 201.0 13.8 202.0 3.1 203.0 5.1 204.0 1.0 205.0 1.1 207.0 1.5 208.0 1.3 209.0 2.8 210.0 1.8 211.0 3.4 212.0 1.5 213.0 2.9 214.0 55.4 215.0 56.5 216.0 24.0 217.0 19.3 218.0 2.6 219.0 1.1 221.0 2.2 222.0 2.4 223.0 3.4 224.0 2.6 225.0 6.1 226.0 2.0 227.0 2.8 228.0 2.5 229.0 1.5 230.0 1.1 234.0 5.6 235.0 3.1 236.0 5.7 237.0 8.6 238.0 3.9 239.0 11.1 240.0 4.0 241.0 4.4 242.0 1.8 243.0 1.4 249.0 2.4 250.0 3.9 251.0 5.2 252.0 8.1 253.0 14.2 254.0 23.8 255.0 10.5 256.0 8.1 257.0 3.2 258.0 1.4 259.0 1.0 263.0 1.8 264.0 1.3 265.0 2.7 266.0 4.5 267.0 11.9 268.0 3.9 269.0 9.4 270.0 1.8 271.0 3.3 273.0 1.2 276.0 1.7 277.0 2.5 278.0 1.8 279.0 2.6 280.0 2.1 281.0 5.4 282.0 14.5 283.0 8.5 284.0 30.4 285.0 6.6 286.0 9.7 287.0 3.3 291.0 1.5 292.0 1.6 293.0 4.9 294.0 2.0 295.0 8.5 296.0 1.9 297.0 2.6 305.0 1.3 306.0 1.7 307.0 1.5 308.0 1.2 309.0 5.1 310.0 87.2 311.0 22.4 312.0 30.8 313.0 7.3 314.0 1.1 317.0 1.8 318.0 2.0 319.0 1.6 320.0 1.1 321.0 49.6 322.0 10.7 323.0 19.5 324.0 5.2 325.0 1.6 335.0 3.1 336.0 1.1 337.0 13.2 338.0 2.6 339.0 4.3 351.0 1.0 352.0 100.0 353.0 20.2 354.0 34.7 355.0 6.6 356.0 1.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C17 H17 Cl O6 saturated in CDCl3 (+)-griseofulvin 
Assign. Shift(ppm)
A 6.151 B 5.542 C *1 4.041 D *1 3.988 E *1 3.623 F *2 3.025 G 2.844 J *2 2.430 K 0.964 J(F,J)=16.6HZ J(F,G)=13.4HZ J(G,J)=4.6HZ
Hz ppm Int.2458.37 6.152 314 2215.09 5.543 284 1615.23 4.042 1000 1594.12 3.989 1000 1448.00 3.624 967 1225.59 3.067 59 1212.16 3.034 81 1208.98 3.026 68 1195.56 2.992 94 1148.68 2.875 33 1144.04 2.863 37 1141.97 2.858 40 1137.33 2.846 44 1135.38 2.841 35 1130.62 2.830 34 981.57 2.457 69 976.93 2.445 70 964.97 2.415 65 960.33 2.403 60 388.79 0.973 419 382.08 0.957 423
in CDCl3
KBr disc
nujol mull
