2-吡咯甲醛(1003-29-8)Raman光譜
InChI:InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H
InChIKey: ZSKGQVFRTSEPJT-UHFFFAOYSA-N
Smiles:N1C=CC=C1C=O
-
Mass
MS-IW-8125
2-pyrrolecarbaldehyde
C5H5NO (Mass of molecular ion: 95)
Source Temperature: 230 °C
Sample Temperature: 150 °C
Reservoir, 75 eV
28.0 7.4
29.0 2.5
33.5 1.6
37.0 4.9
38.0 8.8
39.0 27.0
40.0 8.1
41.0 6.7
44.0 1.9
50.0 1.4
51.0 1.3
52.0 1.4
64.0 1.6
65.0 1.8
66.0 53.5
67.0 4.2
73.0 1.5
94.0 67.5
95.0 100.0
96.0 7.0
parameter in acetone
90 MHz in CDCl3
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| 1H NMR |
300 MHz |
| C5 H5 N O
|
0.40 g : 0.75 ml acetone
|
| 2-pyrrolecarbaldehyde
|
 |
Parameter ppm Hz
D(A) 7.028
D(B) 6.308
D(C) 7.235
D(D) 9.570
D(E) 11.409
J(A,B) 3.84
J(A,C) 1.48
J(A,D) 0.0
J(A,E) 2.53
J(B,C) 2.37
J(B,D) 0.0
J(B,E) 2.49
J(C,D) 1.13
J(C,E) 2.95
J(D,E) -0.31
SHIMOKAWA,S. ET AL. MOL.PHYS. 19, 695 (1970)
|
Hz ppm Int.
3426.71 11.422 231
3424.04 11.413 585
3421.42 11.405 594
3418.75 11.396 234
2871.56 9.572 1000
2870.51 9.568 964
2174.46 7.248 161
2173.08 7.244 260
2171.93 7.240 356
2170.60 7.235 405
2169.22 7.231 368
2167.93 7.226 270
2166.59 7.222 167
2112.35 7.041 284
2110.87 7.036 306
2109.87 7.033 331
2108.44 7.028 542
2107.01 7.023 330
2106.01 7.020 325
2104.53 7.015 281
1896.74 6.322 279
1894.31 6.314 535
1892.88 6.310 334
1891.93 6.306 336
1890.50 6.302 525
1888.07 6.294 265
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| 1H NMR |
89.56 MHz |
| C5 H5 N O
|
0.05 ml : 0.5 ml CDCl3
|
| 2-pyrrolecarbaldehyde
|
|
Assign. Shift(ppm)
A 10.8
B 9.504
C 7.185
D 7.012
E 6.342
J(D,E)=3.9HZ
J(C,D)=1.4HZ
J(A,D)=2.4HZ
J(C,E)=2.3HZ
J(A,E)=2.3HZ
|
Hz ppm Int.
851.67 9.510 981
850.82 9.501 1000
647.71 7.233 174
646.42 7.218 293
645.23 7.205 377
643.86 7.190 433
643.52 7.186 437
642.24 7.172 402
641.04 7.158 322
639.76 7.144 207
631.98 7.057 302
630.62 7.042 323
629.59 7.030 371
628.14 7.014 572
626.77 6.999 373
625.74 6.987 393
624.29 6.971 302
572.25 6.390 283
569.95 6.364 517
568.41 6.347 359
567.55 6.338 372
566.10 6.321 463
563.71 6.295 245