占噸酮(90-47-1)紅外圖譜(IR1)
InChI:InChI=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
Smiles:C1(=O)C2=C(C=CC=C2)OC2=C1C=CC=C2
-
Mass
MS-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
90 MHz in CDCl3
400 MHz in CDCl3
parameter in CDCl3
-
| 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
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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