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
3.4007 -0.9352 -0.6717 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1004 -1.6708 1.0862 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3569 1.0087 1.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2908 0.7035 0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8868 2.5005 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1175 2.4824 1.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1159 3.1485 1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5625 0.9819 -2.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8516 3.1015 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5255 -1.9678 -1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1525 2.4257 -2.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4496 -0.0104 -2.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4087 -1.2934 -1.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1752 -2.4810 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7995 -1.0912 1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5571 -0.7744 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7122 -2.1173 1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -1.7256 1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7639 -2.2859 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8199 0.6410 2.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4272 0.4362 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8547 1.0853 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2553 1.1999 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7760 1.4180 0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8791 2.6928 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8083 3.0306 2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0170 4.2149 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1520 0.7529 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2611 0.8667 -2.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6007 4.1558 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8112 -2.8459 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4330 -1.3601 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0999 2.9429 -3.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4085 0.3487 -2.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4666 -1.8898 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4002 -3.2459 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6845 -0.5954 2.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7067 -0.2984 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3608 -2.5972 2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3114 -2.4870 2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9528 -0.9638 1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3452 -2.1987 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4203 -2.2744 -1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8728 -2.8746 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3061 -2.7280 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 16 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 7 2 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 2 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 2 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 2 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate
4.2 InChl
InChI=1S/C17H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h4-5,7-8,10-11,13-14H,3,6,9,12,15-16H2,1-2H3/b5-4-,8-7-,11-10-,14-13-
4.3 InChlKey
GRTBKGOZZPTTEE-GJDCDIHCSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCCC(=O)OC
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC
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
