3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 53 0 0 0 0 0 0 0999 V2000
-1.6564 1.5282 -2.6019 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5724 1.9249 -2.3677 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6649 -3.4619 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6798 -3.0615 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5319 -2.5185 -1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3835 -1.7190 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3472 -2.3468 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4214 -1.3984 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4968 -1.3440 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1898 -0.0989 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3634 -1.1430 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3355 1.1733 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4517 -0.0841 0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6873 1.4323 1.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2766 0.0820 2.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3675 1.5987 2.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3683 1.5472 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0533 2.9266 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0213 2.8844 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5782 2.0786 -1.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1818 -3.5406 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2914 -4.4667 -0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2057 -3.0681 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4463 -3.8468 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1833 -1.5396 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1832 -2.9137 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6313 -0.9324 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8746 -1.7350 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7031 -1.9955 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7495 -3.3195 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9359 -1.3564 1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1474 -2.2195 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0763 -0.3740 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1432 -1.6619 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9827 -0.0038 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6964 -0.1764 -0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7158 -0.8570 1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8253 -2.1006 1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6419 1.1575 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0031 2.0219 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1122 -0.3662 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9947 0.8771 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3367 1.5052 2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7712 -0.8559 2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0490 0.8431 2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6473 0.3951 2.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9886 1.8040 2.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6583 0.8507 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5557 1.1219 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9704 3.3706 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2894 3.5932 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9355 2.4453 -0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2513 3.8984 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3983 0.9921 -3.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 54 1 0 0 0 0
2 20 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 2 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 20 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-octadec-5-enoic acid
4.2 InChl
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h13-14H,2-12,15-17H2,1H3,(H,19,20)/b14-13-
4.3 InChlKey
AQWHMKSIVLSRNY-YPKPFQOOSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCC=CCCCC(=O)O
4.5 lsomeric SMILES
CCCCCCCCCCCC/C=C\CCCC(=O)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
