3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 55 0 0 0 0 0 0 0999 V2000
1.5823 -1.2591 1.6584 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6018 -1.7443 2.0605 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5504 2.6069 1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3373 0.6850 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9332 2.4740 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4552 0.1729 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3533 3.6249 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7166 2.0026 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8413 1.4696 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0153 -1.1588 -0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6126 3.2478 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6677 2.5233 -1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1598 1.2823 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1010 -1.6914 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6352 0.1488 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9637 -1.1931 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2059 -1.7550 -1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7676 -3.0460 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6931 -1.6473 -1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4659 -1.8972 -1.9591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5518 -2.9219 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4249 -1.9243 1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6767 2.9181 2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0626 1.6245 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5502 -0.0769 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7400 0.8171 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8203 2.1539 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4204 3.4572 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0672 0.0510 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2587 0.9176 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2848 3.7466 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1252 4.6122 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5111 2.7551 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3203 1.8396 0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3030 0.5266 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0438 1.8319 2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2095 -1.8990 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4271 -1.0336 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0978 3.5930 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7875 2.3262 -2.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7901 2.1678 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4867 -2.6430 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7108 -1.8604 1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9373 -0.9882 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6218 0.1960 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6642 -1.9146 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0892 -1.2396 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4139 -1.4485 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2781 -0.9232 -0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6595 -3.8389 -1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5570 -3.3787 0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3662 -2.2435 -2.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5479 -1.7952 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3393 -2.5955 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8441 -3.8852 0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4899 -0.6149 2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 56 1 0 0 0 0
2 22 2 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 9 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 10 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 11 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 2 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 2 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 21 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 20 2 0 0 0 0
19 53 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z,8Z,14Z)-icosa-5,8,14-trienoic acid
4.2 InChl
InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,12-13,15-16H,2-5,8-11,14,17-19H2,1H3,(H,21,22)/b7-6-,13-12-,16-15-
4.3 InChlKey
MZHLWKPZCXLYSL-IJJPYCETSA-N
4.4 Canonical SMILES
CCCCCC=CCCCCC=CCC=CCCCC(=O)O
4.5 lsomeric SMILES
CCCCC/C=C\CCCC/C=C\C/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
