PURPUROGALLIN(569-77-7) MS
Product NamePURPUROGALLIN
CAS569-77-7
Molecular FormulaC11H8O5
Molecular Weight220.18
InChIInChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
InChIKey WDGFFVCWBZVLCE-UHFFFAOYSA-N
SmilesC12=C(O)C(O)=C(O)C=C1C=CC=C(O)C2=O
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MassMS-NW-2484 2,3,4,6-tetrahydroxy-5H-benzocyclohepten-5-one C11H8O5 (Mass of molecular ion: 220)
Source Temperature: 210 °C Sample Temperature: 210 °C Direct, 75 eV
17.0 4.2 18.0 24.0 27.0 1.9 28.0 17.1 29.0 2.7 37.0 1.5 38.0 2.6 39.0 8.2 43.0 1.2 44.0 3.5 44.5 1.5 49.0 1.0 50.0 5.6 51.0 6.5 52.0 2.3 53.0 4.3 55.0 1.7 58.0 1.5 58.5 1.5 59.0 3.0 61.0 1.5 62.0 4.2 63.0 12.0 64.0 4.0 65.0 2.0 66.0 1.8 67.0 1.2 69.0 1.8 72.5 1.5 73.0 1.6 74.0 3.1 75.0 2.9 76.0 1.8 77.0 3.9 78.0 3.2 79.0 1.6 87.0 2.6 88.0 2.9 89.0 23.2 90.0 12.3 91.0 1.8 92.0 2.1 96.0 6.2 100.0 3.0 101.0 1.6 104.0 1.4 105.0 1.8 107.0 1.9 110.0 3.7 116.0 1.2 117.0 2.0 118.0 29.2 119.0 3.2 120.0 1.8 126.0 1.1 128.0 2.4 134.0 1.9 145.0 6.6 146.0 25.8 147.0 3.9 162.0 1.3 163.0 8.4 164.0 1.6 173.0 1.0 190.0 1.0 191.0 4.1 192.0 88.1 193.0 10.2 194.0 1.4 220.0 100.0 221.0 12.0 222.0 1.8
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C11 H8 O5 0.036 g : 0.5 ml DMSO-d6 2,3,4,6-tetrahydroxy-5H-benzocyclohepten-5-one 
Assign. Shift(ppm)
A 15.36 B *1 10.64 C *1 9.49 D *1 9.43 E 7.377 F 7.108 G 6.942 J 6.765
Hz ppm Int.6140.38 15.365 1000 4252.44 10.641 97 3803.22 9.517 31 3802.49 9.515 33 3798.83 9.506 44 3794.43 9.495 58 3793.95 9.494 58 3792.72 9.491 56 3792.24 9.489 56 3791.75 9.488 55 3790.53 9.485 53 3788.33 9.480 48 3786.13 9.474 42 3784.18 9.469 37 3783.69 9.468 37 3783.20 9.467 36 3781.74 9.463 34 3780.76 9.461 34 3780.27 9.459 34 3779.30 9.457 35 3778.32 9.455 35 3777.83 9.453 36 3767.82 9.428 168 2954.35 7.393 259 2943.12 7.365 279 2845.95 7.122 305 2836.67 7.098 347 2774.66 6.943 640 2714.11 6.792 217 2704.59 6.768 213 2702.64 6.763 228 2693.12 6.739 188
in DMSO-d6
KBr disc
