3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
-2.9440 -0.8582 0.3291 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6575 1.9065 -0.0402 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6938 -1.8370 0.3677 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0786 -0.8367 -0.5463 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2981 0.9556 0.1886 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5471 0.2320 -0.9531 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9482 0.5691 -0.9989 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6028 0.1581 0.3567 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7437 0.4816 -0.1109 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6842 0.4813 1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1562 0.4302 0.3942 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4009 0.5276 -2.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8318 0.7430 1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8490 0.5352 -1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6486 -0.1498 -2.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2114 2.5045 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8085 -0.1498 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1384 0.1661 -2.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7429 -0.2590 1.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4772 1.9409 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8028 1.2821 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2568 -0.3996 1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9315 -0.8874 -0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6931 -1.1232 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7703 1.2821 2.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1676 -1.4014 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2171 -2.8154 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5576 -3.4784 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6171 -0.8556 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0707 1.6455 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4779 -0.9349 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8488 -0.5939 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1426 0.9823 2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2686 -0.2306 -2.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1490 1.4994 -2.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0061 1.8205 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2091 0.3020 2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3419 1.4429 -2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3682 -0.3157 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2092 0.1578 -3.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5018 -1.2346 -2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6868 2.9817 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1816 2.8703 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7014 2.8998 -0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2841 1.2295 -2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6005 -0.3891 -3.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3114 -1.2646 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4630 0.2916 2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1758 2.3807 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5516 2.1286 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9740 2.5031 -0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5794 -0.9813 2.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7574 0.5730 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3566 -1.2917 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4529 0.3169 2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1252 2.0804 2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7853 1.4632 2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4233 -3.3938 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0335 -2.7872 1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7674 -3.5260 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5632 -4.4987 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3720 -2.9219 0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 26 1 0 0 0 0
2 21 2 0 0 0 0
3 24 2 0 0 0 0
4 26 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 20 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 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
15 18 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 23 2 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 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
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
4.2 InChl
InChI=1S/C24H34O4/c1-5-21(27)28-24(15(2)25)13-10-20-18-7-6-16-14-17(26)8-11-22(16,3)19(18)9-12-23(20,24)4/h14,18-20H,5-13H2,1-4H3/t18-,19+,20+,22+,23+,24+/m1/s1
4.3 InChlKey
FOEWOVDSUXQZCV-NSWVHSCQSA-N
4.4 Canonical SMILES
CCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)C
4.5 lsomeric SMILES
-
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
