3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 57 0 0 0 0 0 0 0999 V2000
-1.7251 1.9020 1.6658 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8953 4.0230 0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0804 2.1695 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9917 2.7089 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5002 2.4250 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4221 2.3925 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5213 1.8939 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0490 0.6628 -1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4360 2.8883 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6818 -0.3392 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1183 -1.5921 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8263 -1.6036 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9049 -2.1258 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3598 -3.6703 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5504 -2.5500 1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5746 -3.4705 1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2675 -1.4349 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7785 -3.3656 0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5810 -2.4166 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6580 2.2558 2.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2242 -1.5741 -1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1783 0.7266 -1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0754 -0.6114 -2.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1977 0.7060 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9264 1.0933 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9585 2.6303 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1077 3.7951 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1385 2.2876 1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6290 2.0380 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6593 3.5074 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6304 2.8681 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5553 1.3155 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8358 2.5520 -1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7877 0.3700 -1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6075 -0.6161 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0327 0.0563 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7766 -2.1239 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9363 -1.3804 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 -0.6411 0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6669 -3.0414 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3178 -4.7345 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0543 -3.1544 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1916 -2.4894 2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4548 -4.1228 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2576 -1.5683 -1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2762 -0.4434 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1961 -3.9907 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5795 -2.3387 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2186 -2.5132 -2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6220 2.5248 2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2646 3.0801 3.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7993 1.3850 3.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2141 1.1003 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5025 1.4540 -2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7422 -0.8052 -3.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1831 0.3908 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8932 0.0261 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3011 1.7071 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 20 1 0 0 0 0
2 9 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 9 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 8 2 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
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 2 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 2 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 2 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 23 2 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoate
4.2 InChl
InChI=1S/C22H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-2/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-21H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-
4.3 InChlKey
VWHAHPVYEMPWTO-JEBPEJKESA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OC
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=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
