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
-4.6386 0.7554 -1.1201 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2927 0.2345 -0.1534 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2464 0.3876 -0.5904 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5687 -0.7806 0.1613 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0661 -0.8643 -0.1173 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7375 0.1400 -0.2097 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6102 0.4559 0.3603 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6073 1.7016 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4468 -1.9816 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0745 1.6968 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8704 -1.4017 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5960 -2.0468 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0889 0.3105 -2.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1258 0.3961 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0537 -2.1623 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7934 -0.8471 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0856 0.5812 1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9024 1.5682 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1933 -0.8862 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2932 1.5150 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9386 0.2882 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3686 0.9396 2.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6751 -0.6191 1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1007 -0.9951 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4521 0.5358 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8179 1.8701 0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0325 2.5574 -0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4047 -2.7493 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1387 -2.4503 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1924 1.7711 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2982 2.6144 0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3021 -1.7048 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5249 -1.8161 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0835 -2.9874 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5400 -1.9109 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0457 0.3255 -2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5373 -0.5936 -2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5782 1.1672 -2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0920 -2.5875 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5642 -2.8639 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5334 0.4229 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4432 2.5489 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6974 -1.8487 -0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8649 2.4390 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6188 1.2575 3.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5693 -0.6970 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 41 1 0 0 0 0
2 21 1 0 0 0 0
2 46 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 24 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 2 0 0 0 0
14 18 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 1 0 0 0 0
17 22 3 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
4.2 InChl
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
4.3 InChlKey
BFPYWIDHMRZLRN-SLHNCBLASA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)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
