SPICULISPORIC ACID(469-77-2) IR2
Product NameSPICULISPORIC ACID
CAS469-77-2
Molecular FormulaC17H28O6
Molecular Weight328.4
InChIInChI=1S/C17H28O6/c1-2-3-4-5-6-7-8-9-10-13(15(19)20)17(16(21)22)12-11-14(18)23-17/h13H,2-12H2,1H3,(H,19,20)(H,21,22)
InChIKey TUXHHVJPGQUPCF-UHFFFAOYSA-N
SmilesC1(C(=O)O)(OC(=O)CC1)C(C(=O)O)CCCCCCCCCC
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MassMS-NW-9781 2-carboxy-alpha-decyl-5-oxotetrahydro-2-furanacetic acid C17H28O6 (Mass of molecular ion: 328)
Source Temperature: 200 °C Sample Temperature: 160 °C Direct, 75 eV
18.0 2.7 27.0 2.8 28.0 1.0 29.0 5.4 39.0 3.1 41.0 12.9 42.0 2.2 43.0 11.9 44.0 1.1 53.0 2.7 54.0 1.7 55.0 13.3 56.0 2.3 57.0 5.6 65.0 2.8 66.0 1.9 67.0 8.1 68.0 3.5 69.0 6.9 70.0 2.8 71.0 3.4 77.0 4.5 78.0 1.3 79.0 9.1 80.0 3.2 81.0 8.6 82.0 5.0 83.0 7.7 84.0 2.4 85.0 2.7 91.0 5.3 92.0 1.6 93.0 8.8 94.0 4.8 95.0 8.3 96.0 5.0 97.0 5.2 98.0 5.5 99.0 2.3 101.0 1.1 105.0 3.6 106.0 1.4 107.0 6.3 108.0 3.6 109.0 6.0 110.0 5.4 111.0 18.1 112.0 5.1 113.0 1.6 114.0 2.4 117.0 1.3 119.0 3.5 120.0 1.9 121.0 6.2 122.0 5.2 123.0 5.8 124.0 5.3 125.0 7.9 126.0 4.5 127.0 3.8 131.0 1.4 132.0 1.6 133.0 3.5 134.0 3.2 135.0 6.6 136.0 8.3 137.0 6.6 138.0 26.5 139.0 11.3 140.0 10.2 141.0 1.7 142.0 1.3 143.0 1.8 145.0 1.2 147.0 3.3 148.0 4.5 149.0 7.0 150.0 5.5 151.0 9.4 152.0 10.5 153.0 10.7 154.0 5.4 155.0 1.5 161.0 4.2 162.0 5.8 163.0 4.2 164.0 4.5 165.0 7.5 166.0 100.0 167.0 15.0 168.0 4.9 169.0 1.1 175.0 3.0 176.0 4.2 177.0 4.3 178.0 5.4 179.0 8.1 180.0 22.3 181.0 5.4 182.0 2.2 184.0 22.0 185.0 2.7 189.0 2.9 190.0 4.6 191.0 4.7 192.0 3.0 193.0 15.5 194.0 9.8 195.0 2.7 196.0 2.1 198.0 1.5 203.0 2.0 204.0 2.6 205.0 3.1 206.0 2.2 207.0 4.6 208.0 5.2 209.0 4.1 210.0 1.5 217.0 1.1 218.0 2.1 219.0 3.2 220.0 2.4 221.0 2.0 222.0 3.6 223.0 2.1 232.0 1.3 235.0 1.1 236.0 5.0 237.0 2.6 238.0 2.4 246.0 5.5 247.0 3.6 248.0 1.7 250.0 3.4 264.0 9.3 265.0 3.5 266.0 1.4 274.0 1.1 292.0 7.4 293.0 2.3
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C17 H28 O6 0.043 g : 0.5 ml DMSO-d6 2-carboxy-alpha-decyl-5-oxotetrahydro-2-furanacetic acid 
Assign. Shift(ppm)
A 13. B 2.834 C 2.55 to 2.48 D 2.38 to 2.34 E *1 1.72 F *1 1.42 G 1.28 J 1.24 K 0.856 J(B,E)=10.7HZ J(B,F)=2.8HZ ASSIGNED BY H-H AND C-H COSY.
Hz ppm Int.1140.00 2.853 55 1137.23 2.846 63 1129.32 2.826 66 1126.11 2.818 62 1018.63 2.549 37 1017.35 2.546 30 1008.80 2.525 90 995.34 2.491 76 990.64 2.479 63 951.54 2.381 63 948.33 2.373 67 946.83 2.370 72 942.56 2.359 51 939.14 2.350 81 929.31 2.326 34 517.12 1.294 83 510.06 1.277 121 495.11 1.239 1000 349.16 0.874 126 342.54 0.858 427 335.48 0.840 153
in DMSO-d6
KBr disc
nujol mull
