3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 60 0 1 0 0 0 0 0999 V2000
3.2133 -3.2896 -0.0576 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7144 0.7812 2.2334 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5725 -4.0578 -1.7639 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8331 2.7045 -2.2051 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0091 1.3086 -2.4221 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6498 -1.5431 0.5516 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7934 -0.0910 1.0324 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0368 -1.8827 -0.0104 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0152 -1.2533 0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2316 -0.0807 1.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8132 0.2795 2.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5568 -1.7102 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4864 -2.5374 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6989 1.7678 2.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5821 -2.7033 -1.3091 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9768 -2.4209 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1613 2.5246 1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1047 -1.0248 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1171 1.9731 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4706 -0.7684 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4354 2.9647 -0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6266 0.6483 1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2125 3.4640 -1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9936 0.8466 1.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5256 2.3502 -2.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6483 1.7499 -2.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4552 -2.1999 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7348 0.5960 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1787 -1.4710 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2678 -1.9311 1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9252 -0.9165 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1745 -0.1566 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1333 -0.1362 3.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6294 -1.1245 -1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1280 -3.4582 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5600 -3.1340 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3514 2.2508 3.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4167 -2.0603 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2210 -3.1794 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7250 -2.5493 -1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1945 3.5913 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9222 -0.2727 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3408 -0.8824 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6268 -1.4949 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2558 -0.9502 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0510 1.7483 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7564 1.0416 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7061 -4.2251 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9567 3.8336 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1399 2.4879 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4825 1.3847 0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8641 0.8254 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5297 4.1830 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4749 3.9811 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7929 0.6987 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1486 0.1433 2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0816 1.8622 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6656 2.1468 -2.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6692 0.8039 -2.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2766 1.5979 -3.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 35 1 0 0 0 0
2 10 2 0 0 0 0
3 15 1 0 0 0 0
3 48 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 2 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 17 2 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 25 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
4.2 InChl
InChI=1S/C21H34O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26-2/h5,8,13-14,16-18,20,22,24H,3-4,6-7,9-12,15H2,1-2H3/b8-5-,14-13+/t16-,17+,18+,20+/m0/s1
4.3 InChlKey
WGCXTGBZBFBQPP-ZYONDNFOSA-N
4.4 Canonical SMILES
CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)OC)O)O
4.5 lsomeric SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)OC)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
