3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 55 0 1 0 0 0 0 0999 V2000
-4.8248 3.0283 -0.7349 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9657 3.1254 1.9387 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3010 -2.5796 -0.4839 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1557 -2.2769 -2.5655 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0901 1.9377 0.1471 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1392 0.6306 -0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4515 -0.6297 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9945 1.8877 1.2293 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5890 -1.9112 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3838 1.5793 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4204 0.1389 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6314 1.6330 0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3443 1.7672 -1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4567 -0.1149 1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2990 -2.2761 -1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2841 3.1841 -2.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5127 -1.5223 1.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8640 0.5864 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7254 -2.5126 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6912 -2.3371 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5556 0.3479 0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2992 -2.0177 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2084 -0.7007 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5354 -0.9677 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0590 2.1374 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9128 0.7417 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2086 0.4992 -1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6770 -0.7832 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3907 -0.4676 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2436 1.1242 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8832 -2.7504 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3707 -1.7979 -1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6489 2.2691 0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3627 1.8262 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1860 -0.5448 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4429 -0.1000 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3697 1.5464 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0947 1.0628 -2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2637 2.3552 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7094 0.5577 1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4384 0.1636 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5362 3.0485 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8503 3.8397 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2780 3.4236 -2.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9793 3.2965 -3.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5577 3.9137 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2428 -1.7408 2.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2285 -0.1304 1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8265 -3.5007 1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0117 -1.5958 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6393 -3.2808 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1880 1.0700 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8864 -2.7404 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1698 -1.4168 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4653 -2.7974 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9353 -0.2450 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 42 1 0 0 0 0
2 8 1 0 0 0 0
2 43 1 0 0 0 0
3 15 1 0 0 0 0
3 55 1 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 18 2 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 2 0 0 0 0
17 47 1 0 0 0 0
18 21 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 2 0 0 0 0
21 52 1 0 0 0 0
22 24 2 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
24 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,6R,7E,9E,11E,14Z)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
4.2 InChl
InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9+,12-11+,15-13+/t18-,19+/m1/s1
4.3 InChlKey
UVZBUUTTYHTDRR-QLMKOMRNSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)O
4.5 lsomeric SMILES
CCCCC/C=C\C/C=C/C=C/C=C/[C@H]([C@H](CCCC(=O)O)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
