3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 47 0 0 0 0 0 0 0999 V2000
-4.7538 1.4621 0.1536 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1741 -0.0411 1.7598 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0577 -2.6340 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3936 -2.1597 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0077 -1.4550 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3963 -3.2908 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4658 -1.9203 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8623 -2.8581 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4399 -0.7577 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3616 -2.1188 -0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8220 -0.8595 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4218 0.2210 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8963 -0.0347 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3457 2.5091 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2839 2.5525 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4385 1.3355 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7491 2.4693 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1650 2.5312 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1342 2.5260 -0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9292 2.5230 -1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1571 -3.3528 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3311 -3.1573 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4811 -1.4190 0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6529 -1.6443 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8729 -0.7302 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7464 -0.9446 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1110 -3.8156 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3131 -4.0265 -0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7162 -2.4620 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5888 -2.6252 -1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4804 -3.7556 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9758 -2.2842 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4623 -1.1386 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1855 -0.2284 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3511 -2.6439 -1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1648 -0.4206 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9118 -0.0184 0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5873 -0.5110 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2524 3.4209 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1350 1.6976 1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4356 1.6963 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4414 3.4492 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4528 1.4054 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2173 3.4179 0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3226 1.6422 0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3432 3.4030 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7592 2.1185 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6361 2.5177 -2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 47 1 0 0 0 0
2 12 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 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 2 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 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 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 2 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 3 0 0 0 0
20 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9Z,12Z)-octadeca-9,12-dien-17-ynoic acid
4.2 InChl
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1,6-7,9-10H,3-5,8,11-17H2,(H,19,20)/b7-6-,10-9-
4.3 InChlKey
WPOFIMJJIQUNRW-HZJYTTRNSA-N
4.4 Canonical SMILES
C#CCCCC=CCC=CCCCCCCCC(=O)O
4.5 lsomeric SMILES
C#CCCC/C=C\C/C=C\CCCCCCCC(=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
