3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-4.9413 -1.1503 -0.4287 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3152 -0.2390 -1.2151 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7907 0.6829 -0.3688 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5922 -0.5680 0.0441 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4785 0.8164 0.4043 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4025 -0.4476 0.1132 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7536 -1.8078 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8369 -0.3693 -0.8424 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8196 1.8070 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3693 -1.7614 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7279 -0.3345 0.9133 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2738 2.1148 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1333 1.1398 -0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9983 -0.6140 1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6325 2.1951 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4176 0.9436 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6777 -1.5391 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4642 -1.5711 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5777 0.9805 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2246 -0.2780 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5218 0.5893 -1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6908 0.8562 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6463 -0.4427 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6085 -1.8772 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2770 -2.7238 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6191 -0.6197 -1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5585 2.6474 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9157 2.1952 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4743 -1.9159 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2066 -2.6129 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4692 -0.2309 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3250 2.9865 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4203 2.1754 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9400 1.3531 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4557 1.5270 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5593 -1.5298 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1368 -0.6040 2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6351 0.2287 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4930 2.2979 1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1627 3.0929 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1505 -2.4856 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3933 -1.4672 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6749 -2.0840 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8096 -1.7178 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1841 -2.3960 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0371 1.9128 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 43 1 0 0 0 0
2 20 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 21 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 22 1 0 0 0 0
6 10 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 24 1 0 0 0 0
7 25 1 0 0 0 0
8 13 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 17 1 0 0 0 0
11 31 1 0 0 0 0
12 15 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
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 2 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1
4.3 InChlKey
NPAGDVCDWIYMMC-IZPLOLCNSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@H]34
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
