3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-5.6967 1.0534 0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2308 -0.0522 0.5424 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2645 -0.7783 -0.2377 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7268 -0.7251 0.2103 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4973 0.4267 0.3912 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4175 0.5812 -0.2256 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0107 0.4405 -0.0701 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2368 1.7800 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7409 1.7292 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6902 -1.8235 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6084 -2.1083 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8316 0.2339 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0540 -1.2696 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6295 -0.9526 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8064 1.4584 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4688 0.8414 -1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8877 -2.0713 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1428 0.8305 -1.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3180 1.4337 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0777 -1.0362 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8595 0.0410 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8884 0.0315 -0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3821 -0.0644 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2267 -0.7093 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7181 -0.7621 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4969 0.2550 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1196 2.1292 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7828 2.5471 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8752 1.6150 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2069 2.6873 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4814 -2.7834 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6590 -1.9817 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9244 -2.8887 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9557 -2.4206 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2979 -1.5845 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8461 -1.5532 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6348 1.2424 1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4490 2.4809 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9926 1.7830 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4765 0.9159 -2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0167 0.0612 -2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3729 -3.0334 0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8592 1.8742 -1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1701 0.7239 -1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5210 0.2045 -2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8212 1.9641 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5445 1.9850 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5349 -2.0222 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5711 -0.7868 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6615 0.9844 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9257 -0.0032 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7257 0.7417 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6382 -1.0080 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 26 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 17 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 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 2 0 0 0 0
20 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
4.2 InChl
InChI=1S/C21H30O2/c1-4-23-15-9-11-20(2)14(13-15)5-6-16-17-7-8-19(22)21(17,3)12-10-18(16)20/h5,13,16-18H,4,6-12H2,1-3H3/t16-,17-,18-,20-,21-/m0/s1
4.3 InChlKey
PAOWPNQOTVTCAF-OEUJLIAZSA-N
4.4 Canonical SMILES
CCOC1=CC2=CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C
4.5 lsomeric SMILES
CCOC1=CC2=CC[C@H]3[C@@H]4CCC(=O)[C@]4(CC[C@@H]3[C@]2(CC1)C)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
