3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-5.2051 -1.3265 -0.2503 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5433 0.1586 0.3023 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3451 0.6456 -0.2903 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9306 -0.6567 0.2948 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8728 0.8072 0.0840 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0762 -0.3752 -0.5503 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2173 -1.8293 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3564 1.7174 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6924 -1.7474 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2763 2.1273 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3824 -0.4350 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7009 1.0454 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8977 -0.7846 1.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4204 -0.2385 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1506 2.2758 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9876 1.0267 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2821 -1.3449 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3736 1.1432 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6582 -1.2137 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2038 0.0294 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3337 -1.0247 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3885 0.5889 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7657 0.7813 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1778 -0.2939 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4328 -1.8409 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5915 -2.7836 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2356 2.6404 -0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2844 1.9749 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4507 -1.9752 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2424 -2.5477 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8675 2.9828 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2792 2.1576 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0119 1.2523 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4762 1.3426 0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8819 -0.7972 2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4400 0.0256 2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3827 -1.7177 2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1158 2.5461 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6330 3.1037 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9011 -2.3318 -0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8064 2.1152 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2425 -2.1228 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3733 -0.7375 0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2957 -1.4421 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0616 -1.7616 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 22 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 12 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 15 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
4.2 InChl
InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1
4.3 InChlKey
BCWWDWHFBMPLFQ-VXNCWWDNSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OC
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OC
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
