煙酸甲酯(93-60-7)ESR圖譜
InChI:InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
InChIKey: YNBADRVTZLEFNH-UHFFFAOYSA-N
Smiles:C1=NC=CC=C1C(OC)=O
-
Mass
MS-NW-4926
methyl nicotinate
C7H7NO2 (Mass of molecular ion: 137)
Source Temperature: 260 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
15.0 10.4
26.0 2.2
27.0 3.1
28.0 4.2
29.0 2.1
37.0 1.1
38.0 1.9
39.0 3.9
49.0 2.0
50.0 13.7
51.0 38.4
52.0 5.9
53.0 2.8
59.0 2.2
66.0 1.2
76.0 1.8
77.0 5.6
78.0 76.6
79.0 5.9
93.0 2.5
105.0 7.0
106.0 100.0
107.0 7.2
109.0 3.7
136.0 13.7
137.0 46.2
138.0 4.1
parameter in DMSO-d6
90 MHz in CDCl3
-
| 1H NMR |
300 MHz |
| C7 H7 N O2
|
30 % in DMSO
|
| methyl nicotinate
|
 |
Parameter ppm Hz
D(A) 9.21
D(B) 8.35
D(C) 7.61
D(D) 8.93
J(A,B) 1.5
J(A,C) 0.3
J(A,D) 0.0
J(B,C) 7.6
J(B,D) 1.5
J(C,D) 4.9
D(E) 3.97
BRUEGEL,W. Z.ELEKTROCHEM.(BER.BUNSENGES.PHYS.CHEM.)
66, 159 (1962)
|
Hz ppm Int.
2763.76 9.213 170
2762.30 9.208 172
2682.24 8.941 91
2680.78 8.936 94
2677.33 8.924 95
2675.87 8.920 95
2510.35 8.368 51
2508.84 8.363 89
2507.38 8.358 50
2502.77 8.343 55
2501.31 8.338 96
2499.80 8.333 53
2289.19 7.631 80
2284.29 7.614 82
2281.61 7.605 79
2276.71 7.589 75
1191.00 3.970 1000
-
| 1H NMR |
89.56 MHz |
| C7 H7 N O2
|
0.044 g : 0.5 ml CDCl3
|
| methyl nicotinate
|
|
Assign. Shift(ppm)
A 3.959
B 7.392
C 8.293
D 8.775
E 9.227
|
Hz ppm Int.
827.75 9.243 54
826.94 9.234 57
825.63 9.219 63
824.69 9.209 59
789.31 8.814 45
787.56 8.794 51
784.50 8.760 48
782.69 8.740 54
748.94 8.363 37
747.13 8.343 48
746.75 8.338 41
744.94 8.318 34
740.94 8.274 45
739.19 8.254 56
738.81 8.250 51
737.00 8.230 40
668.69 7.467 46
667.75 7.456 46
663.81 7.412 43
662.94 7.403 42
660.69 7.378 39
659.81 7.368 38
655.88 7.324 37
655.06 7.315 46
354.56 3.959 1000