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
-4.3808 3.4964 0.4280 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2790 2.6431 -0.1804 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1347 -2.1385 2.0661 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3741 -1.3210 -2.5592 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0943 -3.0005 1.3130 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9063 -3.0931 -1.2117 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0364 -1.6875 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6271 1.1049 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9503 -2.5183 -1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0531 -0.3231 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2167 -2.0524 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6830 2.2547 0.3356 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9043 -0.6015 1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8575 -2.0671 -2.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2270 -1.2138 1.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6737 0.5709 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1983 1.9826 0.4812 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8763 -0.0450 1.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0939 2.1165 -1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0122 1.9716 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4213 -2.0339 1.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5412 -2.2393 -2.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7967 2.0573 -1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7416 2.0356 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6640 2.0829 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6058 2.0187 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1167 -0.6392 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1010 -1.7879 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0354 1.3116 1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4994 1.1294 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7958 -3.5712 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9140 -2.4628 -2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7342 -0.5789 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8769 -1.0120 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1219 -3.1023 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1618 -2.0038 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9029 2.3023 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2117 -0.3767 2.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0578 0.0445 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9242 -2.6448 -3.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0175 -1.0108 -2.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6619 -1.5792 2.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7258 -0.0366 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7130 0.6263 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9729 2.5691 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8315 0.4934 2.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8179 2.0802 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2196 1.8767 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7498 4.2069 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5661 1.9695 -2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5383 2.1121 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8554 2.1567 0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8168 1.9433 -1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0052 2.7333 0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8208 -3.0678 2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2944 -1.4187 -2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 49 1 0 0 0 0
2 17 1 0 0 0 0
2 54 1 0 0 0 0
3 21 1 0 0 0 0
3 55 1 0 0 0 0
4 22 1 0 0 0 0
4 56 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
9 32 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 15 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 19 1 0 0 0 0
12 37 1 0 0 0 0
13 21 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 22 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 2 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 20 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
19 23 2 0 0 0 0
19 47 1 0 0 0 0
20 24 2 0 0 0 0
20 48 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
25 26 2 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenedioic acid
4.2 InChl
InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1
4.3 InChlKey
SXWGPVJGNOLNHT-VFLUTPEKSA-N
4.4 Canonical SMILES
C(CCC(=O)O)C/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)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
