3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
-4.9403 -1.1744 -0.2599 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8564 -0.1348 0.3553 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9999 0.6758 -0.3019 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6429 -0.5947 0.2928 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5246 0.7794 0.0807 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2261 -0.4418 -0.5358 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9754 -1.8029 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9676 1.7930 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4497 -1.7829 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1301 2.0682 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0818 -0.3165 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3372 1.1743 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6245 -0.7075 1.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7253 -0.3649 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5580 2.1624 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3429 0.8781 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5405 -1.5075 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7309 0.9386 0.2162 C 1 0 0 0 0 0 0 0 0 0 0 0
3.9193 -1.4318 -0.1377 C 1 0 0 0 0 0 0 0 0 0 0 0
4.5143 -0.2099 0.1482 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.0387 0.6094 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4257 0.7606 1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1356 -0.3677 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1844 -1.8164 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3918 -2.7366 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8912 2.0586 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8049 2.7039 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2244 -2.0100 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0298 -2.6074 -0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4274 2.9513 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1364 2.0869 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6333 1.3833 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1034 1.5113 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1351 0.1300 2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1503 -1.6159 2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6126 -0.7587 2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5268 2.4450 1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0785 2.9639 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1215 -2.4805 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1957 1.8972 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5217 -2.3338 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0965 0.7895 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 20 1 0 0 0 0
2 42 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 21 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
M ISO 3 18 13 19 13 20 13
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
4.2 InChl
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1/i3+1,10+1,12+1
4.3 InChlKey
DNXHEGUUPJUMQT-JTCDCFKFSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=[13CH][13C](=[13CH]4)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
