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
-0.8379 2.1720 1.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1689 -2.9062 0.7006 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2142 1.1364 -0.8814 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1738 -0.8568 -1.1998 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0876 -1.0375 0.2612 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9051 0.0892 -0.1008 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0949 0.4602 0.0035 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4439 -0.8833 -0.4354 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5179 0.6992 -0.6425 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1390 -0.3928 0.6933 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4507 -0.5549 -0.4584 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7303 -2.3029 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1336 1.6636 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1527 -1.9203 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2584 1.3748 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1653 1.9514 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4276 -1.9833 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7654 -1.8918 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4715 0.2585 0.3444 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2090 0.2395 -1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1120 -0.5512 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4042 0.9761 -2.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6762 1.8349 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0429 0.6533 1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6035 -0.3699 1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3809 1.7746 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9715 0.2741 0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4429 0.0930 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2832 -1.0017 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2633 0.3646 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3106 -0.9306 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9491 -0.2254 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2752 -0.4879 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3642 -3.1599 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7202 -2.5842 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0138 1.9579 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5245 2.5336 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8636 -2.2190 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4271 -2.4484 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7441 2.0998 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9288 2.8622 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3916 -2.7334 -0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5947 -2.0121 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7014 0.0770 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7306 -0.6325 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8264 1.1190 -1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3022 0.3714 -2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6914 -1.4686 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3458 -0.5340 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3957 1.1151 -2.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9197 0.1535 -2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8379 1.8883 -2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0815 2.7579 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1471 1.7188 -0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0766 0.3570 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0277 0.9641 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6848 -1.4421 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3625 -0.2796 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6943 2.2555 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3367 2.2538 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1514 2.0360 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7135 -0.2138 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9713 1.3331 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5201 1.0278 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 17 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 8 1 0 0 0 0
5 12 1 0 0 0 0
5 29 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 30 1 0 0 0 0
8 17 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 22 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 18 1 0 0 0 0
11 21 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
16 23 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
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 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 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 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
25 27 1 0 0 0 0
25 57 1 0 0 0 0
25 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-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChl
InChI=1S/C24H36O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-18,22H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,22+,23+,24-/m1/s1
4.3 InChlKey
WHQYZHCEDYYAAN-CFXISUNGSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCCC4)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(CCCC4)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
