Xanthone(90-47-1) MS
Molecular FormulaC13H8O2
Molecular Weight196.2
InChIInChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
InChIKey JNELGWHKGNBSMD-UHFFFAOYSA-N
SmilesC1(=O)C2=C(C=CC=C2)OC2=C1C=CC=C2
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MassMS-NW-8148 xanthone C13H8O2 (Mass of molecular ion: 196)
Source Temperature: 170 °C Sample Temperature: 120 °C Direct, 75 eV
38.0 1.7 39.0 2.3 50.0 4.3 51.0 1.5 53.0 1.0 62.0 2.0 63.0 6.6 64.0 4.8 65.0 1.3 69.0 3.2 69.5 5.7 70.0 4.2 74.0 2.8 75.0 3.1 76.0 2.5 84.0 7.9 84.5 1.0 87.0 1.2 88.0 1.1 89.0 1.6 92.0 3.5 98.0 2.0 113.0 2.3 114.0 2.9 139.0 27.4 140.0 5.9 167.0 1.1 168.0 41.6 169.0 5.5 195.0 3.1 196.0 100.0 197.0 14.2 198.0 1.3
parameter in CDCl3
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 300 MHz C13 H8 O2 in CDCl3 xanthone 
Parameter ppm Hz
D(A) 8.360 D(B) 7.383 D(C) 7.726 D(D) 7.500 J(A,B) 7.96 J(A,C) 1.78 J(A,D) 0.50 J(B,C) 7.14 J(B,D) 1.06 J(C,D) 8.44 MATHS,C.T. & GOLDSTEIN,J.H. SPECTROCHIM.ACTA 20, 871 (1964)
Hz ppm Int.2512.75 8.376 707 2511.32 8.371 719 2504.81 8.349 746 2503.37 8.345 756 2326.84 7.756 421 2325.07 7.750 418 2319.73 7.732 526 2318.31 7.728 771 2316.63 7.722 569 2311.30 7.704 622 2309.53 7.698 607 2254.26 7.514 933 2253.66 7.512 983 2245.83 7.486 743 2245.23 7.484 753 2222.78 7.409 613 2221.71 7.406 576 2215.65 7.385 634 2214.73 7.382 1000 2213.79 7.379 643 2207.72 7.359 502 2206.66 7.356 482
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1H NMR 89.56 MHz C13 H8 O2 0.040 g : 0.5 ml CDCl3 xanthone Assign. Shift(ppm)
A 8.315 B 7.675 C 7.46 D 7.35 J(A,B)=1.8HZ J(A,C)=0.6HZ J(A,D)=7.8HZ J(B,C)=8.5HZ J(B,D)=6.8HZ J(C,D)=1.4HZ
Hz ppm Int.750.31 8.378 476 749.69 8.371 449 748.50 8.358 580 747.94 8.352 482 745.38 8.323 36 744.63 8.315 30 742.50 8.291 561 741.94 8.285 522 740.63 8.270 684 740.13 8.265 561 698.31 7.798 228 696.50 7.777 235 691.56 7.722 318 689.75 7.702 644 688.06 7.683 474 686.00 7.660 31 685.25 7.652 48 683.06 7.627 733 681.25 7.607 678 671.88 7.503 532 671.25 7.495 710 670.44 7.486 1000 669.88 7.480 771 665.50 7.431 718 664.06 7.415 488 663.38 7.408 495 662.81 7.401 442 661.94 7.392 367 661.44 7.386 303 658.75 7.356 447 657.69 7.344 682 656.31 7.329 420 654.00 7.303 30 650.88 7.268 406 649.50 7.253 308
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1H NMR 399.65 MHz C13 H8 O2 0.042 g : 0.5 ml CDCl3 xanthone Assign. Shift(ppm)
A 8.324 B 7.697 C 7.460 D 7.360 J(A,B)=1.7HZ. J(A,D)=7.9HZ.
Hz ppm Int.3331.30 8.336 817 3329.59 8.332 814 3323.36 8.316 846 3321.66 8.312 824 3317.75 8.302 32 3085.57 7.721 457 3083.86 7.717 453 3078.37 7.703 545 3076.78 7.699 877 3075.32 7.696 567 3069.95 7.682 590 3068.24 7.678 570 3065.55 7.671 33 3065.19 7.670 31 3064.94 7.670 31 2996.46 7.498 34 2985.72 7.471 940 2984.62 7.469 967 2981.45 7.461 67 2977.17 7.450 815 2976.56 7.448 777 2976.20 7.448 798 2952.15 7.387 53 2948.36 7.378 590 2947.39 7.375 573 2944.09 7.367 83 2941.04 7.360 628 2940.31 7.358 1000 2939.33 7.355 635 2936.28 7.348 65 2935.42 7.345 62 2933.35 7.340 506 2932.25 7.338 499 2929.57 7.331 31
in CDCl3
KBr disc
nujol mull
