3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-2.1218 -2.2780 -0.7264 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6289 -1.8334 -0.1165 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2561 -0.3016 -0.8541 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2365 -0.0861 0.2924 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3291 1.0706 -0.1909 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0667 1.0315 0.4484 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7568 -0.2883 -0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5252 0.2682 -0.4837 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2073 2.3028 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2612 -0.3541 0.4157 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6185 1.8077 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0889 -1.5296 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5393 -1.3754 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4783 -0.1451 1.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8068 -0.4235 -0.0352 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9181 2.2252 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9852 0.8975 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9292 -1.6131 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3953 -0.4069 1.9561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2308 2.1421 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4441 -1.6328 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9962 -0.0178 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2594 0.8892 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0739 -0.3491 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1797 0.9680 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0409 1.0340 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7662 -0.2522 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3594 0.0132 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9038 3.1308 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1785 2.6622 1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3235 2.1237 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9545 2.2443 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0876 -1.7282 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3118 -2.4169 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0013 0.7403 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0782 -1.0233 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5506 -0.2373 2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0357 -0.1806 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4517 3.2061 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6945 -1.6633 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5254 -2.5270 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9642 -1.3276 2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4434 -0.3735 2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9006 0.4365 2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7676 3.0534 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8527 -2.4583 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7336 -1.7923 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8236 -0.2647 -1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8911 -0.5719 -0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2173 1.0503 -0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7512 1.7846 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4490 -2.2525 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 15 1 0 0 0 0
2 52 1 0 0 0 0
3 24 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 22 1 0 0 0 0
15 38 1 0 0 0 0
16 20 2 0 0 0 0
16 39 1 0 0 0 0
17 20 1 0 0 0 0
17 23 2 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 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)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione
4.2 InChl
InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-5,10,12,15-18,22H,6-9,11H2,1-3H3/t12-,15+,16-,17+,18+,20+,21-/m1/s1
4.3 InChlKey
AXIMAQIOARWDAI-LYJJHTRHSA-N
4.4 Canonical SMILES
CC(C1CCC2C1(C(=O)CC3C2C=CC4=CC(=O)CCC34C)C)O
4.5 lsomeric SMILES
C[C@H]([C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)C)O
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
