3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
4.2570 0.7362 0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5385 0.3148 -0.8894 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7265 -0.4096 -1.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0010 -0.8760 -0.1887 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8265 0.3463 0.2590 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4177 -0.8643 0.3830 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1475 0.4186 -0.1141 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1438 1.6074 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1699 -0.0008 -0.4112 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9183 -2.0568 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3236 1.7010 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5951 0.4991 0.4602 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3314 -1.5132 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2128 -2.1092 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0078 0.4797 1.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6156 -2.0739 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3521 -0.8021 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3432 1.7111 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8379 1.6614 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6184 -0.8623 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4143 0.3734 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4929 0.4323 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5416 1.2869 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9006 -0.8462 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3722 -0.8499 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2307 0.3404 -1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1653 1.6019 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6858 2.5076 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1038 0.1896 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6936 -2.9243 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8304 -2.3732 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3657 1.9341 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7732 2.5562 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5290 0.6388 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9986 -1.7341 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7496 -2.0068 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7059 -3.0163 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2738 -2.1769 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5288 -0.3787 2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5993 1.3706 2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0577 0.5778 2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5464 -2.1499 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1669 -2.9590 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1768 1.7539 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9465 2.6419 0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3258 2.5000 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0574 1.7311 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1265 -1.8051 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5577 1.1024 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3391 2.3405 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5220 1.0318 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 22 1 0 0 0 0
2 21 2 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 24 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 34 1 0 0 0 0
13 35 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
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 2 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
22 23 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
4.2 InChl
InChI=1S/C20H28O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h11,15-19H,3-10H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1
4.3 InChlKey
TTWYUPSVWLOIRF-XGXHKTLJSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)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
