吡咯(109-97-7)核磁圖(13CNMR)
InChI:InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H
InChIKey: KAESVJOAVNADME-UHFFFAOYSA-N
Smiles:N1C=CC=C1
-
Mass
MS-NW-5065
pyrrole
C4H5N (Mass of molecular ion: 67)
Source Temperature: 260 °C
Sample Temperature: 190 °C
Reservoir, 75 eV
26.0 1.1
27.0 1.1
28.0 22.2
32.5 1.2
33.5 4.6
36.0 1.0
37.0 5.6
38.0 9.1
39.0 37.6
40.0 34.7
41.0 40.4
42.0 1.2
52.0 1.6
66.0 5.9
67.0 100.0
68.0 5.0
90 MHz in CDCl3
parameter neat
-
| 1H NMR |
89.56 MHz |
| C4 H5 N
|
0.04 ml : 0.5 ml CDCl3
|
| pyrrole
|
 |
Assign. Shift(ppm)
A 8.
B 6.737
C 6.235
|
Hz ppm Int.
726.00 8.107 26
606.94 6.777 443
604.63 6.752 905
602.56 6.729 1000
600.31 6.703 566
596.56 6.662 30
561.75 6.273 463
559.50 6.248 966
557.38 6.224 919
555.25 6.200 450
551.38 6.157 32
-
| 1H NMR |
300 MHz |
| C4 H5 N
|
neat
|
| pyrrole
|
|
Parameter ppm Hz
D(A) 6.326
D(B) 6.139
D(C) 7.251
J(A,A') 1.86
J(A,B) 2.73
J(A,B') 1.37
J(A,C) 2.59
J(A',B) 1.37
J(A',B') 2.73
J(A',C) 2.59
J(B,B') 3.63
J(B,C) 2.53
J(B',C) 2.53
FUKUI,H. ET AL. MOL.PHYS. 18, 217 (1970)
|
Hz ppm Int.
2180.44 7.268 120
2177.89 7.260 447
2175.32 7.251 671
2172.77 7.243 462
2170.21 7.234 127
1901.17 6.337 477
1899.06 6.330 899
1896.72 6.322 952
1894.51 6.315 536
1844.96 6.150 543
1842.72 6.142 1000
1840.55 6.135 926
1838.36 6.128 468