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
-5.0401 1.1282 0.2304 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8563 0.0577 -0.0701 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6472 0.5868 -0.0068 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9197 -0.7709 0.1258 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5142 -0.7330 -0.4939 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0263 0.1969 0.5546 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9300 -1.7755 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3023 -1.1858 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8834 1.6285 0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2348 0.4952 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7704 1.1043 -1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2442 -2.0684 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3873 1.5327 0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4389 -1.9808 0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7084 0.4240 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3132 -0.8119 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5137 1.5240 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7082 -0.9258 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9036 1.3974 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4996 0.1764 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8020 -1.0029 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6237 -0.6036 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9908 0.1082 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7986 -2.7714 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8400 -1.8759 -1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9479 -1.1300 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8188 -1.8238 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0855 1.4897 1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2192 2.6415 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3359 2.0428 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7952 1.3167 -1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2806 0.3919 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6152 -2.3860 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4230 -2.8701 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1889 2.3514 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0038 -2.9189 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0988 -1.8587 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2481 1.0491 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0729 2.4863 -0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1799 -1.8747 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5112 2.2615 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2439 0.9159 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 38 1 0 0 0 0
2 20 1 0 0 0 0
2 42 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 21 1 0 0 0 0
5 10 1 0 0 0 0
5 12 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 28 1 0 0 0 0
9 29 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 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
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 20 2 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
4. 国际命名与标识
4.1 IUPAC Name
(8S,13S,14S,17S)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
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/h3,5,8,10,15-17,19-20H,2,4,6-7,9H2,1H3/t15-,16+,17+,18+/m1/s1
4.3 InChlKey
FABGTKBXHAEVKL-OWSLCNJRSA-N
4.4 Canonical SMILES
CC12CC=C3C(C1CCC2O)CCC4=C3C=CC(=C4)O
4.5 lsomeric SMILES
C[C@]12CC=C3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)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
