Folic acid(59-30-3) 13C NMR
Product NameFolic acid
CAS59-30-3
Molecular FormulaC19H19N7O6
Molecular Weight441.4
InChIInChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
InChIKey OVBPIULPVIDEAO-LBPRGKRZSA-N
SmilesC(O)(=O)[C@H](CCC(O)=O)NC(=O)C1=CC=C(NCC2=CN=C3C(=N2)C(=O)NC(N)=N3)C=C1
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MassMS-NW-0304 folic acid C19H19N7O6 (Mass of molecular ion: 441)
Source Temperature: 220 °C Sample Temperature: 300 °C Direct, 75 eV
12.0 1.3 14.0 1.3 15.0 3.0 16.0 5.4 17.0 11.1 18.0 46.3 20.0 8.6 26.0 9.5 27.0 23.4 28.0 54.6 29.0 11.8 30.0 3.8 31.0 9.4 32.0 6.2 33.0 1.4 34.0 2.9 35.0 2.1 36.0 18.3 37.0 4.5 38.0 7.9 39.0 26.9 40.0 9.9 41.0 47.1 42.0 18.9 43.0 27.0 44.0 100.0 44.5 1.1 45.0 5.7 45.5 1.7 46.0 2.1 46.5 3.2 47.0 1.4 49.0 1.2 50.0 5.5 51.0 9.0 52.0 9.6 53.0 10.7 54.0 15.7 55.0 25.5 56.0 18.1 57.0 19.9 58.0 1.9 59.0 2.7 60.0 8.3 61.0 4.8 62.0 5.3 63.0 10.5 64.0 8.4 65.0 26.4 66.0 26.6 67.0 11.9 68.0 7.6 69.0 13.6 70.0 9.5 71.0 10.6 72.0 2.8 73.0 7.4 74.0 3.7 75.0 3.0 76.0 4.4 77.0 8.0 78.0 6.0 79.0 6.4 80.0 8.7 81.0 8.9 82.0 8.0 83.0 14.3 83.5 1.0 84.0 99.5 85.0 8.1 86.0 2.4 87.0 2.5 88.0 2.9 89.0 3.2 90.0 4.9 91.0 15.7 92.0 25.5 93.0 68.5 94.0 8.4 95.0 8.5 96.0 5.3 97.0 8.3 98.0 9.1 99.0 3.4 100.0 3.3 101.0 3.6 102.0 2.5 103.0 3.7 104.0 3.1 105.0 6.2 106.0 6.4 107.0 12.1 108.0 7.0 109.0 6.4 110.0 3.8 111.0 4.9 112.0 3.5 113.0 2.9 114.0 2.6 115.0 3.6 116.0 2.5 117.0 4.4 118.0 12.5 119.0 12.4 120.0 37.6 121.0 6.6 122.0 5.9 123.0 3.9 124.0 2.5 125.0 3.1 126.0 3.8 127.0 12.6 128.0 26.0 129.0 5.7 130.0 3.5 131.0 3.3 132.0 2.9 133.0 4.2 134.0 5.3 135.0 5.1 136.0 7.5 137.0 30.6 138.0 3.8 139.0 3.1 140.0 1.7 141.0 2.9 142.0 1.9 143.0 2.3 144.0 2.7 145.0 2.7 146.0 3.0 147.0 2.8 148.0 2.1 149.0 3.7 150.0 8.7 151.0 3.9 152.0 3.1 153.0 2.0 154.0 2.0 155.0 1.4 156.0 1.3 157.0 1.8 158.0 2.8 159.0 3.8 160.0 1.8 161.0 2.6 162.0 2.4 163.0 3.5 164.0 1.9 165.0 2.8 166.0 2.3 167.0 5.0 168.0 4.3 169.0 5.7 170.0 1.7 171.0 1.8 172.0 1.6 173.0 1.3 174.0 1.7 175.0 2.7 176.0 3.4 177.0 44.4 178.0 12.3 179.0 3.7 180.0 2.9 181.0 1.9 182.0 2.3 183.0 1.7 184.0 2.4 185.0 2.1 186.0 2.9 187.0 1.7 188.0 1.4 189.0 2.2 190.0 2.3 191.0 2.4 192.0 2.6 193.0 2.1 194.0 3.6 195.0 2.5 196.0 1.9 197.0 1.7 198.0 1.7 199.0 1.5 200.0 2.6 201.0 2.2 202.0 8.1 203.0 5.0 204.0 3.8 205.0 2.3 206.0 2.9 207.0 3.0 208.0 2.2 209.0 1.7 210.0 1.8 211.0 3.0 212.0 2.0 213.0 1.8 214.0 1.2 215.0 1.8 216.0 1.8 217.0 2.1 218.0 2.1 219.0 1.8 220.0 1.8 221.0 2.1 222.0 1.6 223.0 1.5 224.0 1.5 225.0 1.4 226.0 1.1 228.0 1.7 229.0 1.4 230.0 1.1 231.0 1.4 232.0 1.1 233.0 1.0 234.0 1.4 235.0 1.1 236.0 1.7 237.0 1.0 238.0 1.4 239.0 1.1 240.0 1.1 241.0 1.3 242.0 1.2 243.0 1.3 245.0 6.6 246.0 1.7 247.0 1.1 248.0 1.3 250.0 1.1 251.0 1.0 252.0 1.0 253.0 1.3 256.0 1.5 262.0 1.4 263.0 9.7 264.0 1.4 266.0 1.1 267.0 1.0 278.0 1.7 279.0 1.1 281.0 1.1 294.0 1.0 295.0 1.2 354.0 1.2 355.0 1.1 364.0 1.5 368.0 1.0 389.0 1.0
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C19 H19 N7 O6 0.039 g : 0.5 ml DMSO-d6 folic acid 
Assign. Shift(ppm)
A 8.675 B 8.17 C 7.678 D 6.98 E 6.668 F 4.514 G 4.359 J 2.344 K *1 2.077 L *1 1.939
Hz ppm Int.3467.02 8.676 1000 3271.50 8.186 313 3263.81 8.167 315 3073.20 7.690 717 3064.44 7.668 761 2787.51 6.975 333 2669.56 6.680 726 2660.79 6.658 722 1806.91 4.522 519 1801.36 4.508 514 1749.00 4.377 138 1746.01 4.369 164 1744.52 4.366 184 1741.53 4.358 174 1739.82 4.354 168 1739.39 4.353 168 1736.82 4.346 147 944.91 2.365 301 937.65 2.347 655 930.17 2.328 374 832.73 2.084 139 825.03 2.065 165 773.96 1.937 143
in DMSO-d6
KBr disc
nujol mull
