3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 53 0 0 0 0 0 0 0999 V2000
-1.5155 -0.8875 1.8931 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5046 -1.6298 1.0804 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7342 2.3610 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8813 3.3726 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4727 2.7070 -1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0752 3.1199 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5943 1.7354 -1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9377 1.1026 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4305 1.0568 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8239 2.0866 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7634 1.8157 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3533 0.6309 1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8166 0.7985 0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5328 -0.4936 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8258 -0.7394 1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6627 -1.7235 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3469 -1.8023 0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5611 -3.0821 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4737 -3.1414 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0729 -2.1616 -1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0122 -2.3274 -2.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4504 -2.7984 -3.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0976 1.3618 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4192 2.3076 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2293 3.3972 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4906 4.3746 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1832 2.6728 -2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7995 3.7324 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7373 3.1668 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8047 3.9285 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3741 0.6901 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7766 1.4046 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6489 0.1032 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8085 2.0447 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2824 0.3679 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0507 3.1338 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2438 1.7156 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5279 1.3507 1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7657 0.5913 2.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3481 0.9110 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2985 -0.6290 1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0646 -0.4406 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1892 -2.6408 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7906 -0.9114 1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2329 -3.9329 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1038 -3.2392 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0352 -4.1019 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5557 -1.1894 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5408 -1.3793 -2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7587 -3.0493 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1913 -1.7906 1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2560 -2.9006 -4.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0430 -3.7715 -3.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2790 -2.0837 -3.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 51 1 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 5 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 25 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 11 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 10 2 3 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 2 3 0 0 0
11 37 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 14 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
16 17 2 3 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 2 3 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
icosa-5,11,14,17-tetraenoic acid
4.2 InChl
InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,15-16H,2,5,8,11-14,17-19H2,1H3,(H,21,22)
4.3 InChlKey
JDKIKEYFSJUYJZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCCCCC=CCCCC(=O)O
4.5 lsomeric SMILES
-
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
