3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 51 0 1 0 0 0 0 0999 V2000
3.0072 -2.8427 -0.0724 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5895 4.0286 0.4835 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9623 -1.3098 1.3682 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6573 2.9631 -2.0054 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2920 -3.4148 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8462 -3.7828 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6873 -1.9539 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7620 -2.9778 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1275 -1.6380 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6581 -3.3256 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5234 -0.1765 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7127 -2.4976 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7177 0.8006 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9356 1.7475 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1205 2.7130 0.7670 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0504 -2.1681 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3464 -2.6327 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7028 2.5947 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5422 2.4956 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7839 2.3844 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3650 2.1623 -0.8633 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9451 2.2876 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2169 2.6464 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1412 1.8964 0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9630 -4.0639 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4621 -3.6552 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6977 -4.8491 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7132 -3.6601 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5526 -1.7155 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0098 -1.3039 0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8517 -3.1439 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9176 -1.9074 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2619 -1.8841 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8137 -2.2831 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8563 -4.3918 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7546 -3.1668 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5792 -0.0497 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4471 0.0460 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5350 -1.4306 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6562 -2.6887 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7831 0.7130 1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8831 1.8332 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2514 2.5384 1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4810 -3.6998 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1732 -2.0868 0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3555 -2.4316 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0991 4.6450 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6014 1.1226 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0790 3.6708 0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1489 2.6050 -2.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7286 2.3056 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3370 0.8753 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 47 1 0 0 0 0
3 16 2 0 0 0 0
4 21 1 0 0 0 0
4 50 1 0 0 0 0
5 6 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 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 2 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 3 0 0 0 0
19 20 1 0 0 0 0
20 22 3 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
23 24 2 0 0 0 0
23 49 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(9E)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
4.2 InChl
InChI=1S/C20H28O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h3,10,15,19-20,22-23H,1,4-9,13,17H2,2H3/b15-10+
4.3 InChlKey
VVURZXYIXNNJCG-XNTDXEJSSA-N
4.4 Canonical SMILES
CC(=O)OCCCCCCCCC=CC(C#CC#CC(C=C)O)O
4.5 lsomeric SMILES
CC(=O)OCCCCCCCC/C=C/C(C#CC#CC(C=C)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
