3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 57 0 1 0 0 0 0 0999 V2000
4.0191 -2.6709 -0.5130 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1470 1.8261 0.8402 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7521 -4.5658 -0.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0274 1.3856 -2.4518 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7944 1.0297 -2.2638 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2990 -1.1145 0.1831 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2351 0.4108 0.3557 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5621 -1.3359 -0.6598 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5821 -0.3549 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7077 0.7602 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4737 0.8455 1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0678 -1.6733 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2893 -2.6053 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4303 2.3219 1.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9469 -3.1652 -0.5321 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2022 -2.9973 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5427 3.2126 1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7616 -1.5717 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9674 -1.3814 1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5862 2.8553 0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5721 0.0215 1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5354 3.5864 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6960 3.2416 -1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7570 0.1601 2.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7572 1.7787 -2.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4501 -1.5941 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8299 0.8924 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3807 -1.1349 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2615 0.0090 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1525 -0.7873 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 0.4422 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9270 0.3732 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8013 -1.2912 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5542 -2.9962 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8600 -2.7449 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2072 2.6969 2.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1221 -2.7201 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9797 -3.6862 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9894 -3.3058 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9785 -0.8629 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0503 -1.3134 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6332 4.2526 1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6622 -1.5968 2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7380 -2.1172 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5230 3.1206 1.0038 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6407 1.7783 0.3196 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0166 -4.6742 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8977 0.2364 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8112 0.7660 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4129 3.3489 -1.3512 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.5368 4.6699 -0.6788 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6143 3.8236 -2.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6374 3.5141 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5480 -0.5519 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4552 -0.0186 3.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1750 1.1696 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0679 0.4414 -2.7148 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 47 1 0 0 0 0
4 25 1 0 0 0 0
4 57 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 26 1 0 0 0 0
7 10 1 0 0 0 0
7 11 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 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 2 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 17 2 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
M ISO 4 45 2 46 2 50 2 51 2
4. 国际命名与标识
4.1 IUPAC Name
(Z)-3,3,4,4-tetradeuterio-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
4.2 InChl
InChI=1S/C20H32O5/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/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1/i5D2,8D2
4.3 InChlKey
XEYBRNLFEZDVAW-YOLMOHOWSA-N
4.4 Canonical SMILES
CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O
4.5 lsomeric SMILES
[2H]C([2H])(CC(=O)O)C([2H])([2H])/C=C\C[C@@H]1[C@H]([C@@H](CC1=O)O)/C=C/[C@H](CCCCC)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
