3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 56 0 0 0 0 0 0 0999 V2000
-1.3169 3.1504 2.3298 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2538 1.1607 2.6258 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4180 1.3630 -1.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1665 0.6255 -2.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3210 0.4948 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3110 1.5196 -3.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9918 2.6242 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9455 1.9795 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1988 1.7163 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7490 2.8973 1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6386 0.0222 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0817 0.7842 -3.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8175 0.3930 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4607 -1.2710 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7823 -1.7436 1.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 -0.7851 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6341 -2.1076 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2992 2.2748 2.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5332 -2.5601 1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2838 -3.7526 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5749 -2.7943 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9692 -2.9292 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3421 -3.0619 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9993 1.7045 -2.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1196 2.2617 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5608 0.2985 -1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4637 -0.2750 -2.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2014 1.0808 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6906 -0.3547 -1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9937 2.4099 -2.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9030 1.8639 -4.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5206 2.8857 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3442 3.5618 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5762 1.0451 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4123 1.7134 1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7475 1.5726 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8861 2.2237 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2731 3.1484 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0941 3.8215 1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2750 0.7899 0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5158 1.4416 -4.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5498 0.4536 -2.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3653 -0.0952 -4.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3564 0.4161 -1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8420 -2.0349 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5263 -0.8898 2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4990 -2.3511 2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4799 -0.8046 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5234 -2.7481 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3078 -1.9839 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0494 -2.8725 2.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6589 -4.0069 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0377 -4.7009 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8421 -3.0852 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4278 -2.6475 -0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0820 -2.7831 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0103 2.7755 2.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 57 1 0 0 0 0
2 18 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 6 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 11 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 12 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 18 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 14 2 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 16 2 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
14 45 1 0 0 0 0
15 19 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 48 1 0 0 0 0
17 21 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
19 22 2 0 0 0 0
19 51 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 23 2 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6E,9E,12E,15E)-henicosa-6,9,12,15-tetraenoic acid
4.2 InChl
InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,22,23)/b7-6+,10-9+,13-12+,16-15+
4.3 InChlKey
JXBGAGGGNJCQPU-CGRWFSSPSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCC=CCC=CCCCCC(=O)O
4.5 lsomeric SMILES
CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=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
