3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-5.0839 -1.3837 -0.2513 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5960 -2.1583 -0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6206 0.3645 0.3909 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2672 0.6494 -0.3125 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8307 -0.6500 0.2999 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8032 0.8531 0.0735 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0266 -0.3274 -0.5207 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0846 -1.8231 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3057 1.7084 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5643 -1.7024 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2297 2.1729 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2825 -0.4703 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6317 0.9989 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8124 -0.7377 1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5165 -0.1510 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1871 2.3663 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0525 1.1327 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4031 -1.2406 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4327 1.2848 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7731 -1.0740 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2878 0.1876 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2967 0.5636 -1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7083 0.8578 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0633 -0.2764 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2873 -1.8666 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4425 -2.7751 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1986 2.6187 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2514 1.9946 1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3299 -1.8984 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0906 -2.5076 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8436 3.0238 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2197 2.1747 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9354 1.1724 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4212 1.2973 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8013 -0.7177 2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3778 0.0728 2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2805 -1.6729 2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1331 2.6638 1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6581 3.1901 -0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0411 -2.2398 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8335 2.2748 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5069 -1.8617 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7927 1.3066 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 20 1 0 0 0 0
2 42 1 0 0 0 0
3 21 1 0 0 0 0
3 43 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 22 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 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
13 33 1 0 0 0 0
13 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 17 1 0 0 0 0
15 18 2 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S)-2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
4.2 InChl
InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1
4.3 InChlKey
SWINWPBPEKHUOD-JPVZDGGYSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2=O)CCC4=CC(=C(C=C34)O)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O)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
