3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
5.8599 1.0432 0.0882 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2503 -0.0536 -0.5099 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7059 -0.7514 -0.2827 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4326 0.5508 0.0990 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2472 -0.7802 0.1831 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4815 0.4270 -0.4394 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0209 0.4543 0.0411 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7265 1.7089 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2338 1.7724 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8383 0.2196 -0.4398 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6552 -1.8463 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0558 -1.2522 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5740 -2.1081 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4911 0.8361 1.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6536 -0.9339 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8191 1.4763 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9219 -2.0589 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1308 0.8495 1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3278 1.4644 -0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1036 -1.0064 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8788 0.0765 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8478 0.0295 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3473 -0.1176 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6871 -0.8253 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2247 -0.7041 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4664 0.2534 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8117 1.5885 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2074 2.6640 -0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1452 2.1175 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7702 2.5470 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8629 0.3099 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5193 -2.7799 -0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5084 -2.0682 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6752 -1.3498 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5751 -1.7866 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8909 -2.8853 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9076 -2.4325 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0352 0.0613 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5003 0.9097 2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0026 1.7862 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6620 1.2565 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4522 2.4966 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4165 -3.0177 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8342 1.8904 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5080 0.2186 2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1548 0.7546 1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8379 1.9950 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5397 2.0197 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7087 0.7079 -0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5663 -1.9897 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 -0.7680 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6279 0.9983 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7505 0.6658 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5975 -1.0771 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8430 -0.0575 1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 49 1 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 8 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
7 15 1 0 0 0 0
7 16 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 12 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 2 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 2 0 0 0 0
20 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol
4.2 InChl
InChI=1S/C21H32O2/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/h5,13,16-19,22H,4,6-12H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1
4.3 InChlKey
BYYWLMCUWKIZIB-PXQJOHHUSA-N
4.4 Canonical SMILES
CCOC1=CC2=CCC3C4CCC(C4(CCC3C2(CC1)C)C)O
4.5 lsomeric SMILES
CCOC1=CC2=CC[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CC1)C)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
