3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 1 0 0 0 0 0999 V2000
-4.2789 1.0600 0.9188 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8759 -0.5667 0.2850 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3776 0.6116 -0.5637 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8866 0.5327 -0.3429 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8141 -1.6830 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1675 -0.9800 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3804 -0.7028 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6349 1.8561 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3978 0.4881 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3308 1.7860 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2453 -1.9474 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8202 0.4085 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4262 -0.8759 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6329 -2.0297 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6843 1.5292 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8244 -0.9996 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0729 1.3886 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6428 0.1243 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0732 -0.3796 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1842 0.4206 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4366 1.0777 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8973 -2.4819 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4674 -2.1380 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5485 -1.2613 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9015 -1.2913 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1438 2.8138 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2006 2.6922 0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3339 -2.8637 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2385 0.9279 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 -3.0164 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2915 2.5424 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2931 -1.9821 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7046 2.2702 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7216 0.0107 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 29 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 19 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 10 2 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
10 27 1 0 0 0 0
11 14 2 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 18 2 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(13S,14R)-14,15,16,17-tetrahydro-13H-cyclopenta[a]phenanthren-17-ol
4.2 InChl
InChI=1S/C17H16O/c18-17-10-9-15-14-6-5-11-3-1-2-4-12(11)13(14)7-8-16(15)17/h1-8,15-18H,9-10H2/t15-,16-,17?/m0/s1
4.3 InChlKey
KOTVUOBQTISUCY-PYNWJHIZSA-N
4.4 Canonical SMILES
C1CC(C2C1C3=C(C=C2)C4=CC=CC=C4C=C3)O
4.5 lsomeric SMILES
C1CC([C@@H]2[C@@H]1C3=C(C=C2)C4=CC=CC=C4C=C3)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
