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
3.7747 0.1102 -1.6982 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3164 0.4171 0.4226 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2339 0.3636 0.1861 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4732 -0.8964 -0.2959 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0054 -0.8823 0.0997 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6744 -0.0083 -0.2762 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6915 0.3539 -0.5546 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5816 1.5804 -0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3491 -2.0492 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0684 1.6623 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7913 -1.5078 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7429 -2.1488 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1870 0.5553 1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1883 0.3775 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1654 -2.1392 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8745 -0.8155 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7346 0.8028 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9364 1.5622 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2600 -0.7849 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3139 1.5768 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9753 0.4046 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6016 1.4658 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4879 -0.9325 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0933 -0.8184 1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6216 0.2334 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7203 1.5330 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0647 2.5076 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2235 -2.9419 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1127 -2.3300 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1080 1.9348 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3215 2.4932 -0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2880 -1.6584 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3613 -2.0694 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2329 -3.0510 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7679 -2.2073 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6678 -0.2654 2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6974 1.4806 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1687 0.6339 2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1343 -2.3836 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7403 -2.9277 -0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4057 -0.6827 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4653 2.4988 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7769 -1.7051 0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8631 2.5097 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3702 2.0541 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6073 -0.4836 0.6466 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,17S)-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-SWBPCFCJSA-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
