3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 59 0 1 0 0 0 0 0999 V2000
5.3811 0.3685 -0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2985 3.8782 0.3014 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1346 -4.2357 -0.5984 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1633 -0.3904 -1.3306 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8341 1.6516 -2.2679 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9025 1.5209 -0.1221 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9679 0.4207 -0.0004 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2148 1.0446 -0.6413 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2154 2.4903 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8055 1.4158 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7472 2.7675 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4109 2.2640 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5530 -0.8569 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4966 2.1834 1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4626 -2.0310 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7435 3.0099 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0465 -3.3132 -0.6801 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8348 -3.9700 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4623 2.6424 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3882 -3.0511 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0096 1.2156 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5739 -3.6749 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8199 -2.7886 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7003 0.8871 -1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9618 -3.4486 1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4875 1.5389 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1831 0.2308 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1716 1.0038 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7430 2.6037 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6414 3.1634 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4809 0.3731 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1820 1.7284 1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8027 1.9013 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1299 3.3122 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3117 -0.8145 -1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0862 2.5465 2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7776 1.1373 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1477 0.8435 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7076 -2.0817 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4501 2.9212 2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4595 4.0686 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8248 -3.1574 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5789 -4.8914 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1112 -4.2925 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2971 3.3421 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8002 2.8016 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6974 -2.7879 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1320 -2.1136 0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2725 -3.8939 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8221 -4.6361 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7305 1.0860 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1937 0.4965 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8901 -3.8427 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1390 -2.5812 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5846 -1.8257 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2407 -4.4011 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6832 -3.6391 2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8425 -2.7987 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6097 -0.6122 -2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 38 1 0 0 0 0
2 11 2 0 0 0 0
3 17 1 0 0 0 0
3 53 1 0 0 0 0
4 24 1 0 0 0 0
4 59 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 24 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
4.2 InChl
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1
4.3 InChlKey
GMVPRGQOIOIIMI-DWKJAMRDSA-N
4.4 Canonical SMILES
CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O
4.5 lsomeric SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=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
