3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 1 0 0 0 0 0999 V2000
4.8894 0.2111 -0.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8815 -1.2345 1.4141 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3411 0.3953 -1.4695 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5543 1.4141 -0.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1818 -1.0619 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4588 -0.7974 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0658 -0.4223 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6939 -1.4993 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3216 -0.7792 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9679 -1.2201 -0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5831 -0.1292 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1825 -1.8891 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8532 0.1106 0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5893 1.1076 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0225 -1.2959 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8345 -0.4776 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3898 2.5433 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1473 0.0065 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2275 0.8314 -0.1130 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0894 3.5417 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5831 0.6448 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3165 -0.6892 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0292 -2.1458 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3089 -1.1306 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6406 0.2837 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1849 -0.7649 -1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0583 0.6667 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5123 -2.5812 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8346 -1.1756 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1913 -0.4657 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4485 -1.8690 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1126 -0.1390 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8357 -1.5891 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4665 0.9606 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7278 -0.4541 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3760 -2.9159 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2541 0.1645 1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7952 0.3822 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6610 0.8715 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2320 1.0230 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8839 -1.8523 0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7785 2.6483 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3199 2.7797 0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3937 -1.0610 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0612 0.3060 1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9491 1.8897 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6974 3.4853 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1670 3.3525 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9350 4.5611 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9020 -0.4021 0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5572 0.9789 1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5806 -0.5473 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4054 1.2763 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 16 2 0 0 0 0
3 19 1 0 0 0 0
3 52 1 0 0 0 0
4 21 1 0 0 0 0
4 53 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 16 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 2 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3-dihydroxypropyl (Z)-tetradec-9-enoate
4.2 InChl
InChI=1S/C17H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h5-6,16,18-19H,2-4,7-15H2,1H3/b6-5-
4.3 InChlKey
ARCRKLOZHGPFFJ-WAYWQWQTSA-N
4.4 Canonical SMILES
CCCCC=CCCCCCCCC(=O)OCC(CO)O
4.5 lsomeric SMILES
CCCC/C=C\CCCCCCCC(=O)OCC(CO)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
