3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
5.0546 -1.1855 0.0458 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7903 -0.1277 0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9304 0.6846 0.3192 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6617 -0.5724 -0.2013 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5294 0.8219 -0.2843 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9936 -0.3984 0.5554 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9535 1.7983 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2963 1.1118 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2982 -0.4429 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1734 2.0719 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8166 -1.7576 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8779 -0.6240 -1.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4763 -1.6724 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6525 -0.3786 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5841 2.1533 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3793 0.8883 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5334 -1.5539 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7208 0.9773 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8875 -1.5622 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5707 -0.2319 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7959 0.5889 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6098 0.9190 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8736 -0.6574 1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7732 2.6435 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9463 2.1816 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0328 1.3240 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7152 1.4828 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3791 2.9752 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2113 2.0508 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3052 -2.7123 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9328 -0.6568 -2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4422 0.2373 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4387 -1.5229 -2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0483 -2.5808 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5254 2.3422 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0922 3.0164 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7803 -2.1166 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0663 -2.5184 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6897 -1.5079 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2317 1.9263 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5198 -2.3396 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7827 -1.7706 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 37 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 7 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 14 2 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
11 30 1 0 0 0 0
12 31 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
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17+,18+/m1/s1
4.3 InChlKey
MEHHPFQKXOUFFV-OWSLCNJRSA-N
4.4 Canonical SMILES
CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O
4.5 lsomeric SMILES
C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O
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
