Gibberellic acid(77-06-5) MS
Product NameGibberellic acid
CAS77-06-5
Molecular FormulaC19H22O6
Molecular Weight346.38
InChIInChI=1/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/s3
InChIKey IXORZMNAPKEEDV-XZJNCGLRNA-N
SmilesC([C@@H]1[C@]23CC(=C)[C@](O)(CC[C@@]2([H])[C@@]24C=C[C@H](O)[C@](C(=O)O2)(C)[C@@]14[H])C3)(=O)O |&1:1,2,6,10,12,15,17,22,r|
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MassMS-NW-8567 gibberellic acid C19H22O6 (Mass of molecular ion: 346)
Source Temperature: 220 °C Sample Temperature: 200 °C Direct, 75 eV
17.0 2.1 18.0 10.8 27.0 11.8 28.0 7.5 29.0 12.9 31.0 3.4 36.0 1.2 39.0 18.5 40.0 7.3 41.0 32.2 42.0 3.1 43.0 40.8 44.0 13.2 45.0 3.9 50.0 1.7 51.0 8.8 52.0 3.6 53.0 16.1 54.0 2.5 55.0 36.7 56.0 3.5 57.0 8.0 58.0 1.0 63.0 4.2 64.0 2.4 65.0 14.5 66.0 4.8 67.0 11.8 68.0 4.8 69.0 15.5 70.0 2.6 71.0 4.7 73.0 1.3 75.0 1.9 76.0 2.7 77.0 32.3 78.0 9.6 79.0 23.5 80.0 4.4 81.0 10.9 82.0 4.1 82.5 1.0 83.0 8.5 84.0 5.9 85.0 6.2 86.0 1.4 87.0 1.4 89.0 5.3 90.0 2.9 91.0 39.2 92.0 7.3 93.0 11.6 94.0 5.4 95.0 22.8 96.0 5.8 97.0 6.0 98.0 5.0 99.0 4.8 100.0 1.4 101.0 2.1 102.0 2.9 103.0 8.6 104.0 4.8 105.0 21.6 106.0 5.7 107.0 18.5 108.0 14.2 109.0 18.8 110.0 3.1 111.0 8.7 112.0 3.7 113.0 2.5 114.0 2.1 115.0 23.8 116.0 8.1 117.0 13.2 118.0 5.1 119.0 12.1 120.0 5.3 121.0 54.2 122.0 19.3 123.0 6.5 124.0 3.7 125.0 1.9 126.0 1.7 127.0 12.3 128.0 21.5 129.0 19.4 130.0 6.0 131.0 14.3 132.0 6.2 133.0 13.5 134.0 19.7 135.0 31.1 136.0 100.0 137.0 24.9 138.0 3.0 139.0 3.7 140.0 1.7 141.0 17.1 142.0 12.3 143.0 14.7 144.0 8.7 145.0 16.8 146.0 5.8 147.0 11.5 148.0 6.5 149.0 14.2 150.0 7.5 151.0 11.7 152.0 28.6 153.0 23.4 154.0 7.7 155.0 22.9 156.0 14.4 157.0 16.8 158.0 7.9 159.0 13.1 160.0 5.4 161.0 9.8 162.0 3.5 163.0 10.7 164.0 4.6 165.0 15.8 166.0 8.4 167.0 9.3 168.0 5.6 169.0 15.4 170.0 6.2 171.0 13.8 172.0 10.0 173.0 14.5 174.0 7.3 175.0 8.5 176.0 5.6 177.0 5.5 178.0 6.6 179.0 12.5 180.0 7.4 181.0 15.7 182.0 7.9 183.0 12.3 184.0 5.4 185.0 15.6 186.0 6.3 187.0 8.4 188.0 5.1 189.0 9.2 190.0 7.1 191.0 10.7 192.0 6.2 193.0 11.0 194.0 7.0 195.0 21.4 196.0 9.1 197.0 14.8 198.0 7.3 199.0 13.0 200.0 10.9 201.0 9.6 202.0 17.1 203.0 23.2 204.0 5.6 205.0 4.5 206.0 4.0 207.0 6.1 208.0 4.4 209.0 28.3 210.0 12.5 211.0 15.8 212.0 7.1 213.0 13.5 214.0 5.8 215.0 7.8 216.0 7.4 217.0 5.9 218.0 5.3 219.0 15.2 220.0 9.3 221.0 11.9 222.0 5.2 223.0 15.6 224.0 7.2 225.0 16.8 226.0 10.9 227.0 16.6 228.0 8.0 229.0 6.8 230.0 4.4 231.0 6.3 232.0 3.0 233.0 2.2 234.0 1.1 235.0 1.7 236.0 3.7 237.0 27.9 238.0 21.6 239.0 25.4 240.0 11.4 241.0 14.0 242.0 8.2 243.0 10.3 244.0 11.9 245.0 8.9 246.0 2.4 247.0 1.5 248.0 1.2 249.0 2.1 251.0 3.6 252.0 1.4 253.0 6.7 254.0 13.2 255.0 26.4 256.0 18.0 257.0 9.0 258.0 7.4 259.0 4.0 260.0 2.0 261.0 2.5 262.0 1.8 264.0 3.8 265.0 7.7 266.0 11.8 267.0 8.0 268.0 4.1 269.0 9.8 270.0 3.0 271.0 7.2 272.0 10.8 273.0 9.0 274.0 3.9 275.0 1.1 281.0 2.8 282.0 22.5 283.0 29.4 284.0 41.7 285.0 14.6 286.0 5.8 287.0 6.0 288.0 1.6 289.0 2.5 290.0 4.1 291.0 1.1 292.0 1.6 295.0 2.5 299.0 4.6 300.0 43.5 301.0 21.9 302.0 15.0 303.0 4.4 304.0 1.3 305.0 1.2 310.0 14.8 311.0 3.6 312.0 1.7 313.0 2.9 317.0 6.0 318.0 3.8 319.0 1.0 328.0 44.9 329.0 10.0 330.0 11.4 331.0 4.5 346.0 26.5 347.0 5.7 348.0 4.6
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C19 H22 O6 0.036 g : 0.5 ml DMSO-d6 gibberellic acid 
Assign. Shift(ppm)
A 12.6 B 6.334 C 5.800 D 5.58 E *1 5.127 F 4.87 G *1 4.85 J 3.874 K 3.075 L 2.50 M *2 2.18 N *2 2.15 P *3 1.91 Q *3 1.86 R *4 1.72 S 1.77 to 1.460 T *4 1.63 U 1.071 J(B,C)=9.3HZ. J(C,J)=3.7HZ. J(D,J)=6.6HZ. J(K,L)=10.8HZ. ASSIGNED BY H-H COSY.
Hz ppm Int.2536.49 6.347 122 2536.12 6.346 124 2526.78 6.323 139 2324.20 5.816 100 2320.54 5.807 96 2314.86 5.793 89 2311.19 5.784 93 2234.45 5.592 102 2227.85 5.575 102 2049.08 5.128 114 1944.13 4.865 196 1939.92 4.855 139 1552.89 3.886 59 1549.41 3.877 66 1546.66 3.871 66 1543.18 3.862 57 1234.73 3.090 154 1223.92 3.063 168 1011.99 2.533 32 1005.58 2.517 329 1003.75 2.512 676 1001.92 2.507 1000 1000.09 2.503 636 998.26 2.498 289 991.30 2.481 149 867.66 2.172 105 864.73 2.164 90 861.98 2.157 101 772.23 1.933 38 764.90 1.914 54 763.62 1.911 46 762.89 1.909 47 762.34 1.908 45 758.49 1.898 41 755.74 1.892 31 755.20 1.890 32 754.83 1.889 33 754.28 1.888 33 752.81 1.884 36 751.90 1.882 38 751.53 1.881 38 750.80 1.879 37 749.70 1.876 33 749.15 1.875 32 748.24 1.873 33 747.50 1.871 35 747.14 1.870 35 744.39 1.863 68 742.37 1.858 41 740.73 1.854 48 740.36 1.853 47 733.95 1.837 54 695.12 1.740 52 694.57 1.738 52 693.65 1.736 52 684.13 1.712 97 674.24 1.688 35 673.69 1.686 33 668.74 1.674 37 663.43 1.661 173 659.58 1.651 58 652.81 1.634 149 648.78 1.624 168 642.18 1.607 54 641.82 1.606 55 641.45 1.606 55 637.97 1.597 32 637.60 1.596 33 637.24 1.595 33 433.74 1.086 50 428.06 1.072 767
in DMSO-d6
KBr disc
