3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
3.9268 -0.5148 -0.5887 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2540 -0.8932 1.3735 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4254 0.2102 1.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4885 -0.1514 -0.5764 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6380 0.8936 0.1810 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7574 1.0734 -0.4224 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5080 -0.3018 -0.3778 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8424 -0.0182 0.1847 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7676 -1.5097 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5591 2.1073 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6760 -1.4325 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9156 -0.1302 -1.0102 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9785 1.5142 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5628 2.1725 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7064 0.1929 -2.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9904 2.2859 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6464 0.9319 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7607 -1.4060 -1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8530 -0.7052 1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4008 -1.8235 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7281 0.6949 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2302 -0.6901 0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1723 -0.3330 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8621 -1.2639 2.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2102 -0.9033 -0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4837 0.5456 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6652 1.3895 -1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6364 -0.5762 0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7116 -1.8595 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3240 -2.2752 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3197 2.7343 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4829 2.7364 -0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6706 -1.3143 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1482 -2.4009 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7790 0.2488 -2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6228 1.9739 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4038 1.7760 1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0639 3.1418 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5976 1.9585 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2435 1.1362 -2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2959 -0.5898 -2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7714 0.2780 -2.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9744 2.6565 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5460 3.0215 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1849 -2.2341 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5638 -1.2068 -1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6493 -2.1091 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0583 -2.6820 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2194 1.4777 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8699 -1.7595 3.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1693 -0.3938 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0458 -1.9767 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2025 -0.7496 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 23 1 0 0 0 0
2 22 2 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 17 1 0 0 0 0
12 18 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
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 21 2 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 24 3 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
23 25 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
4.2 InChl
InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1
4.3 InChlKey
IMONTRJLAWHYGT-ZCPXKWAGSA-N
4.4 Canonical SMILES
CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C
4.5 lsomeric SMILES
CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C
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
