3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
-5.2433 0.8892 -0.0749 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8801 -0.3365 -0.0539 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7582 -0.1416 1.3321 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5505 0.9778 1.7237 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0793 -0.8917 0.2766 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8267 0.3638 -0.2064 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6611 -1.0012 -0.2910 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1565 0.2628 0.1058 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6208 0.2152 -0.4896 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0613 1.5899 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6036 1.5868 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1886 0.1227 0.4739 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0688 -2.0232 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4439 -1.3842 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0360 -2.2673 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2407 -1.1768 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4891 1.2654 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0005 0.4596 -1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5177 -2.2603 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6241 0.5409 -2.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7337 -1.2994 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9888 1.1549 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5019 -0.2501 0.2937 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4898 0.6589 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5011 1.5368 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7110 0.5326 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8752 0.8749 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9760 -0.8292 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 -1.0745 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2566 0.2217 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0591 1.6025 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5565 2.5153 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6041 1.8024 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0837 2.4238 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1105 0.3473 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8939 -2.8831 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0059 -2.3766 -1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1279 -1.5953 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8832 -1.8221 1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3835 -3.1419 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1584 -2.4039 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3343 1.1596 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1686 2.2816 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5147 1.3890 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0475 0.4541 -2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5952 -0.3655 -2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0170 -3.2163 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3360 1.5797 -2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6136 0.4135 -2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9383 -0.1061 -2.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0996 -2.2950 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9711 -1.2063 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2131 1.4251 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5009 1.9070 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3929 -0.4719 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5291 1.3158 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2509 2.5869 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4907 1.3407 0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5191 1.3556 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4408 -0.0302 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5346 1.5714 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 24 1 0 0 0 0
2 23 1 0 0 0 0
2 26 1 0 0 0 0
3 24 2 0 0 0 0
4 26 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 28 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 20 1 0 0 0 0
10 11 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 14 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 27 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h5,17-21H,6-13H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1
4.3 InChlKey
QXKRUGDXPWHXHL-FQJIPJFPSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4OC(=O)C)C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4OC(=O)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
