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
5.1247 -1.1457 -1.5071 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1769 -1.3164 0.9587 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2743 -2.7542 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9497 -2.4863 0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5584 -2.0951 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2407 -3.0814 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7759 -2.2660 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4457 -2.7422 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2105 -1.6597 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0076 -1.5455 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9576 -0.6536 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4104 0.7517 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6641 1.8677 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1842 1.8821 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8571 2.1108 -1.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2873 0.8047 -1.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7552 1.6293 -2.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5085 2.6233 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6592 1.4006 -1.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2047 2.2127 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3182 2.2898 1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5036 0.9038 2.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8614 1.5391 2.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5856 1.7305 3.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4334 -3.8365 -0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0708 -2.3918 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7695 -2.8961 1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0671 -1.4031 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7888 -2.5090 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3834 -1.0264 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3753 -2.7696 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1500 -4.1744 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5261 -1.8786 -1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0250 -3.3280 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7001 -3.4195 1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0807 -1.5164 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9113 -0.6541 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5296 -0.9783 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4772 0.8677 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1491 2.8171 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7744 2.7193 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7401 0.9786 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3165 -0.1669 -2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0581 0.5518 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5313 2.7276 -2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6011 1.8466 -3.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4865 2.2637 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4139 3.7172 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2275 1.1704 -2.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1979 2.6141 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3225 2.7010 1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6287 -0.0265 3.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1449 0.5791 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5285 1.3825 3.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7809 2.6498 2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2938 2.0079 4.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5177 1.1593 3.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 6 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 7 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 9 2 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 2 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 2 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 2 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
21 23 2 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl chloride
4.2 InChl
InChI=1S/C22H33ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-
4.3 InChlKey
ZHAVFULGQWLYNP-JLNKQSITSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)Cl
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)Cl
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
