3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 58 0 1 0 0 0 0 0999 V2000
3.6653 2.0555 -0.3399 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0428 -2.7332 -1.7183 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6022 1.9111 -2.4466 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1526 -2.0503 1.4949 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1729 -0.9440 1.3199 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5587 2.5798 1.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0103 2.6138 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5334 2.4703 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3880 1.3941 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1048 2.4223 0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1860 0.0877 0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0801 2.3467 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5379 -1.1783 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3445 2.2634 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6485 -1.4648 -1.1916 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3669 2.1436 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2210 -1.5184 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7001 1.9422 -1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 -1.5736 -0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0008 1.8591 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7039 -1.6612 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4762 -1.7519 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9201 -1.8665 0.1013 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4666 -3.0460 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3245 -1.5361 1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4391 -2.9624 -1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4328 -1.8030 3.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4143 1.7712 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3709 3.5080 1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6778 2.6825 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1720 3.5204 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6440 3.3260 -0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7035 1.5655 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4436 1.4816 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8208 1.3903 -0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9935 1.5505 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9122 3.3136 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8199 0.1102 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1577 -0.0072 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1771 3.2298 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2870 1.4698 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5853 -1.1303 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4906 -2.0357 0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5717 3.1480 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4447 1.4036 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8266 -0.7148 -1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3133 3.0245 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1681 1.2462 -1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5435 -2.8782 -2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1326 2.7498 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0211 0.9560 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8241 1.8121 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3828 -0.9346 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0592 -4.0281 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7996 -3.8537 -2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8900 -2.0119 -1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6047 -1.3211 3.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4303 -2.8805 3.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3725 -1.3880 3.8194 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 15 1 0 0 0 0
2 49 1 0 0 0 0
3 18 2 0 0 0 0
4 23 1 0 0 0 0
4 25 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 3 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 3 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 53 1 0 0 0 0
24 26 2 0 0 0 0
24 54 1 0 0 0 0
25 27 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(11S,16S)-16-acetyloxy-11-hydroxyoctadec-17-en-12,14-diynyl] acetate
4.2 InChl
InChI=1S/C22H32O5/c1-4-22(27-20(3)24)17-13-12-16-21(25)15-11-9-7-5-6-8-10-14-18-26-19(2)23/h4,21-22,25H,1,5-11,14-15,18H2,2-3H3/t21-,22-/m0/s1
4.3 InChlKey
AVKOLTWNMGUSAT-VXKWHMMOSA-N
4.4 Canonical SMILES
CC(=O)OCCCCCCCCCC[C@@H](C#CC#C[C@H](C=C)OC(=O)C)O
4.5 lsomeric SMILES
-
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
