糠(基)硫醇(98-02-2)核磁圖(13CNMR)
InChI:InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2
InChIKey: ZFFTZDQKIXPDAF-UHFFFAOYSA-N
Smiles:O1C=CC=C1CS
-
Mass
MS-NW-3749
(2-furyl)methanethiol
C5H6OS (Mass of molecular ion: 114)
Source Temperature: 270 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
26.0 1.9
27.0 13.7
29.0 2.3
33.0 1.2
34.0 1.1
37.0 1.3
38.0 2.3
39.0 4.8
41.0 1.5
45.0 9.1
47.0 1.4
50.0 3.8
51.0 7.0
52.0 5.8
53.0 45.4
54.0 2.4
58.0 1.7
59.0 1.3
69.0 1.0
81.0 100.0
82.0 6.0
85.0 2.2
113.0 1.1
114.0 21.7
115.0 1.5
116.0 1.1
90 MHz in CDCl3
parameter neat
-
| 1H NMR |
89.56 MHz |
| C5 H6 O S
|
0.04 ml : 0.5 ml CDCl3
|
| (2-furyl)methanethiol
|
 |
Assign. Shift(ppm)
A 7.331
B 6.289
C 6.164
D 3.726
E 1.90
J(A,B)=1.9HZ. J(A,C)=0.9HZ. J(B,C)=3.2HZ. J(D,E)=7.7HZ.
|
Hz ppm Int.
658.00 7.348 582
657.13 7.338 601
656.13 7.327 635
655.25 7.317 626
566.13 6.322 322
564.25 6.301 316
562.94 6.286 516
561.06 6.265 506
559.31 6.246 50
558.69 6.239 48
557.88 6.230 46
555.44 6.202 36
554.44 6.191 229
553.63 6.182 553
552.81 6.173 568
552.06 6.165 249
551.19 6.155 163
550.44 6.147 347
549.63 6.138 340
548.81 6.128 154
338.13 3.776 760
330.06 3.686 914
327.31 3.655 42
177.13 1.978 826
169.56 1.894 1000
169.25 1.890 715
161.69 1.806 688
160.50 1.793 33
-
| 1H NMR |
300 MHz |
| C5 H6 O S
|
neat
|
| (2-furyl)methanethiol
|
|
Parameter ppm Hz
D(A) 7.37
D(B) 6.29
D(C) 6.17
D(D) 3.66
D(E) 1.98
J(A,B) 1.91
J(A,C) 0.73
J(A,D) 0.0
J(A,E) 0.0
J(B,C) 3.25
J(B,D) 0.0
J(B,E) 0.0
J(C,D) 0.79
J(C,E) 0.0
J(D,E) 7.4
ABRAHAM,R.J. & BERNSTEIN,H.J. CAN.J.CHEM. 39, 905 (1961)
|
Hz ppm Int.
2212.33 7.374 513
2211.62 7.372 543
2210.41 7.368 556
2209.76 7.366 530
1889.67 6.299 396
1887.76 6.293 420
1886.45 6.288 494
1884.53 6.282 466
1852.92 6.176 431
1852.21 6.174 438
1849.69 6.166 371
1848.99 6.163 368
1102.09 3.674 962
1101.38 3.671 952
1094.68 3.649 1000
1094.02 3.647 998
601.37 2.005 422
594.01 1.980 802
586.59 1.955 398