鯊肝醇(544-62-7)紅外圖譜(IR1)
InChI:InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3
InChIKey: OGBUMNBNEWYMNJ-UHFFFAOYSA-N
Smiles:C(O)C(O)COCCCCCCCCCCCCCCCCCC
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Mass
MS-NW-6293
3-octadecyloxy-1,2-propanediol
C21H44O3 (Mass of molecular ion: 344)
Source Temperature: 200 °C
Sample Temperature: 150 °C
Direct, 75 eV
15.0 3.7
19.0 4.6
26.0 1.1
27.0 16.0
28.0 5.2
29.0 42.6
30.0 1.3
31.0 12.4
39.0 9.9
40.0 2.6
41.0 78.4
42.0 18.1
43.0 100.0
44.0 19.6
45.0 18.2
53.0 4.6
54.0 6.1
55.0 66.8
56.0 18.3
57.0 86.9
58.0 5.9
59.0 1.2
60.0 2.9
61.0 20.5
66.0 1.2
67.0 9.8
68.0 8.7
69.0 37.6
70.0 12.1
71.0 49.4
72.0 3.0
73.0 1.4
74.0 11.5
75.0 11.9
77.0 2.9
79.0 1.4
80.0 1.0
81.0 6.2
82.0 13.7
83.0 30.6
84.0 6.4
85.0 33.7
86.0 2.5
87.0 1.9
93.0 24.2
94.0 1.1
95.0 4.0
96.0 7.6
97.0 23.6
98.0 5.0
99.0 13.3
100.0 1.2
109.0 2.1
110.0 3.2
111.0 11.9
112.0 3.4
113.0 9.7
114.0 1.0
123.0 1.5
124.0 2.2
125.0 6.8
126.0 2.2
127.0 6.9
138.0 1.5
139.0 3.4
140.0 1.5
141.0 5.2
152.0 1.0
153.0 2.3
154.0 1.3
155.0 4.6
167.0 1.5
168.0 1.3
169.0 3.7
181.0 1.2
182.0 1.1
183.0 2.7
197.0 1.7
224.0 1.3
250.0 3.0
252.0 6.6
253.0 10.5
254.0 2.0
264.0 1.1
269.0 1.0
281.0 2.0
282.0 1.0
283.0 8.7
284.0 2.0
313.0 2.1
400 MHz in CDCl3
400 MHz in DMSO-d6
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| 1H NMR |
399.65 MHz |
| C21 H44 O3
|
0.040 g : 0.5 ml CDCl3
|
| 3-octadecyloxy-1,2-propanediol
|
 |
Assign. Shift(ppm)
A 3.863
B *1 3.707
C *1 3.635
D *2 3.51
E *2 3.49
F 3.46
G 2.8
J 1.574
K 1.29
L 1.26
M 0.862
|
Hz ppm Int.
1479.37 3.702 20
1459.23 3.652 26
1453.74 3.638 24
1404.54 3.515 48
1400.27 3.504 85
1394.04 3.489 49
1390.99 3.481 28
1388.79 3.476 25
1384.40 3.465 61
1382.08 3.459 49
1377.69 3.448 25
1375.37 3.442 25
629.27 1.575 25
622.19 1.557 21
514.77 1.289 70
502.20 1.257 1000
358.40 0.897 43
351.81 0.881 142
344.73 0.863 53
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| 1H NMR |
399.65 MHz |
| C21 H44 O3
|
0.038 g : 0.5 ml DMSO-d6
|
| 3-octadecyloxy-1,2-propanediol
|
|
Assign. Shift(ppm)
A 4.37
B 4.26
C 3.555
D *1 3.36 to 3.34
E *1 3.303
F *1 3.262
G 1.48
J 1.24
K 0.856
|
Hz ppm Int.
1747.92 4.374 43
1742.92 4.362 45
1703.00 4.262 36
1697.27 4.247 21
1349.49 3.377 38
1344.85 3.366 28
1342.90 3.361 84
1340.94 3.356 32
1339.84 3.353 26
1336.30 3.344 52
1334.96 3.341 59
1329.83 3.328 49
1323.49 3.312 29
1309.20 3.276 33
1303.22 3.261 29
496.70 1.243 1000
349.00 0.874 27
342.29 0.857 101
335.21 0.839 35