3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
1.8866 2.9195 -0.5218 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7297 -0.6178 -1.6434 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4663 -1.4300 0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5042 0.5605 1.0836 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1699 -0.1321 0.0849 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1935 1.0353 -0.1848 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8105 -0.4721 0.0649 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1485 0.8567 0.5284 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2165 -0.7287 0.7401 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3984 0.3825 -0.7028 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5360 -1.4124 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8387 -1.6802 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0385 2.2712 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4551 1.8854 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1495 0.5319 0.6082 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1354 1.9709 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5150 -0.3329 1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4595 1.8604 0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7171 -0.3356 -0.4551 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8864 -1.9607 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0676 -1.0475 2.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8429 0.5730 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4022 -1.8516 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8443 0.3251 -1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7506 -0.6324 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5713 -1.8269 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1964 -0.3784 -1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7183 -0.3329 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0207 1.0729 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0092 -0.3476 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9932 0.8693 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1699 0.3159 -1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4111 -1.3305 -1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 -2.3080 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6929 -1.9700 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2756 -2.5529 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6842 3.1607 -0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0370 2.5025 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1720 2.0982 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7488 2.4787 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9556 0.4374 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6255 -0.4694 2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0602 0.5175 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1355 -1.2211 1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0917 2.7102 0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2672 1.9501 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9902 -0.2498 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4937 -2.0672 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6269 -2.8896 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0486 -1.2005 2.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5718 -0.2397 2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4958 -1.9646 2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4659 1.4706 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1238 0.5685 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7985 -2.7396 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8775 -1.7685 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9664 1.3725 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5670 0.3331 -2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0611 -1.9945 -1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0542 -2.3547 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5308 -2.3445 -0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9323 0.1488 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1691 -1.4061 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8047 -1.4093 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 25 2 0 0 0 0
3 28 1 0 0 0 0
3 64 1 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
8 16 1 0 0 0 0
8 31 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 22 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 24 1 0 0 0 0
19 26 1 0 0 0 0
19 47 1 0 0 0 0
20 23 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 25 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 25 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 27 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 28 1 0 0 0 0
27 62 1 0 0 0 0
27 63 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-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChl
InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-19,22H,4-13H2,1-3H3,(H,27,28)/t14-,15+,17-,18+,19+,22+,23+,24-/m1/s1
4.3 InChlKey
IOOKJGQHLHXYEF-FFFIEFPASA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(CCC3C2C(=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(CC[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
