3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 44 0 0 0 0 0 0 0999 V2000
5.6656 4.9189 -1.9056 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6559 -0.3873 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1514 -0.6607 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0756 0.9535 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7390 -2.0057 -0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8569 -2.3631 1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5508 1.2092 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3459 -1.1090 2.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4685 -2.4668 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2863 -2.2130 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7965 0.1727 1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3649 1.3933 1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0141 -2.5340 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0240 1.1807 0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0962 -2.3509 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7548 1.6330 0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8229 -2.5529 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5226 2.3672 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2663 -2.4665 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4595 -2.5283 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9301 1.8347 0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9317 3.3742 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4305 4.6010 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9293 -0.4068 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2132 -1.1992 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8722 -0.6348 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5942 0.1490 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5421 1.7667 -0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7674 0.9839 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2541 -2.8182 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0568 -2.0509 -2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4872 -3.2460 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9519 -2.3936 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9513 1.2504 -1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2521 -1.1372 2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7215 -1.1245 3.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9250 -3.3725 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8822 -1.6249 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8764 0.2745 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9761 1.3591 2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9459 1.0993 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9726 2.0135 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4758 4.4815 -1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3640 5.4407 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0370 5.7370 -2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 45 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 5 1 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 7 1 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 10 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 12 2 3 0 0 0
7 34 1 0 0 0 0
8 11 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 15 3 0 0 0 0
11 14 2 3 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
13 17 3 0 0 0 0
14 18 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
16 21 3 0 0 0 0
17 20 1 0 0 0 0
18 22 3 0 0 0 0
19 20 3 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
docosa-4,19-dien-2,9,11,13,21-pentayn-1-ol
4.2 InChl
InChI=1S/C22H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h1,3-4,18-19,23H,5-8,15-17,22H2
4.3 InChlKey
VWHUYEBWDMFMLW-UHFFFAOYSA-N
4.4 Canonical SMILES
C#CC=CCCCCC#CC#CC#CCCCC=CC#CCO
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
