3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
-1.0008 2.4037 0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5496 -3.0025 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7197 0.6314 2.8257 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3399 0.0447 2.9127 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1581 -0.7204 0.9375 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2045 -0.9377 -0.3795 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9958 0.2236 -1.0244 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2735 -0.9460 -0.7886 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9365 0.3880 -0.3135 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4699 0.4478 -0.6742 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4050 -0.0906 -0.4759 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0708 -2.1543 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2001 -0.8002 -0.0682 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1425 1.6380 -0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5119 -1.6267 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3533 1.5001 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0628 -2.1024 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5437 -2.1207 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1656 1.7281 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5729 0.6259 -1.1425 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9715 0.2611 -2.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6816 0.4695 -2.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3109 -0.7502 1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2111 1.8116 1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8597 0.5710 1.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9045 0.1610 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3855 2.1424 -1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9817 0.3711 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2710 -0.1673 1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2277 -0.8204 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3464 -1.0668 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8618 0.3789 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3822 0.1652 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9157 -2.9789 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8686 -2.5341 -1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2298 -0.8086 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2794 1.8563 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4834 2.5144 -0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0687 -1.9370 -1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0205 -2.0517 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0064 -2.9652 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6653 -2.3064 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6932 2.6325 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2014 1.7498 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6226 0.3697 -2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0461 0.2844 -2.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4667 -0.6082 -3.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4613 1.1563 -2.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7497 0.4322 -2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2105 -0.3743 -2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2857 1.3868 -2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9829 -1.5456 1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3449 -0.9049 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2135 1.9153 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8007 2.6841 1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7305 0.7036 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0806 -0.8959 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2796 2.4822 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5817 2.5230 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2904 2.6353 -1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1821 -0.1595 1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9289 1.4374 1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1756 -0.2992 3.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 2 0 0 0 0
3 25 2 0 0 0 0
4 29 1 0 0 0 0
4 63 1 0 0 0 0
5 29 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 30 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 22 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 18 1 0 0 0 0
13 23 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
17 18 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 24 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 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 25 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 29 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChl
InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
4.3 InChlKey
OHXPGWPVLFPUSM-KLRNGDHRSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C
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
