3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
3.2710 -3.0040 0.3261 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7339 1.5498 -0.0219 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4934 0.4058 -1.8797 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4432 -2.0955 0.1107 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5991 -1.2129 0.6440 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9751 -1.6126 0.4993 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2189 -0.1080 0.2404 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6548 0.3535 0.7299 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3020 0.2813 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8098 -1.7504 -0.1836 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0725 0.7386 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7250 -2.1898 -1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2344 -1.9833 -1.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0551 -2.4666 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7302 -0.6702 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8014 -1.4191 2.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9845 1.7143 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4376 -1.9152 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6978 0.5322 2.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1725 -0.2277 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4341 2.1682 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4068 1.0995 -0.2744 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9607 -0.8374 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9026 -0.0922 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6834 1.1250 -0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0259 0.7934 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0228 1.6738 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1987 1.7294 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9478 0.7210 -1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2936 2.5933 0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0428 1.5848 -1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2156 2.5210 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5600 -3.1116 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0719 -1.7800 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1894 0.0346 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3653 0.4846 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0616 0.9166 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0843 0.7076 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1998 1.7895 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1828 -1.4271 -1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4176 -3.1652 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3944 -1.1216 -2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6788 -2.8559 -2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0350 -3.4749 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8536 -2.5784 -1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6644 -0.8484 2.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9299 -1.1018 2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9733 -2.4723 2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7765 1.6433 -1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3320 2.5055 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2427 -2.5925 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0681 1.3661 2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3622 -0.3699 2.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7054 0.7528 2.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4636 -0.1395 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8507 -0.9840 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6419 2.4231 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5985 3.0960 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2418 0.9716 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9523 -3.3478 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2952 1.3149 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9962 2.7661 -0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7770 1.3289 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4883 1.7981 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8267 -0.0032 -2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4283 3.3224 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7608 1.5286 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0682 3.1936 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 60 1 0 0 0 0
2 22 1 0 0 0 0
2 25 1 0 0 0 0
3 25 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 33 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 35 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 21 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 22 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
23 24 3 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 30 1 0 0 0 0
28 64 1 0 0 0 0
29 31 2 0 0 0 0
29 65 1 0 0 0 0
30 32 2 0 0 0 0
30 66 1 0 0 0 0
31 32 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C29H36O3/c1-20(30)32-23-12-15-27(2)22(19-23)9-10-24-25(27)13-16-28(3)26(24)14-18-29(28,31)17-11-21-7-5-4-6-8-21/h4-9,23-26,31H,10,12-16,18-19H2,1-3H3/t23-,24+,25-,26+,27-,28-,29-/m0/s1
4.3 InChlKey
WKXDFOKWTASGPK-DYAISBIGSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H]([C@@H]3CC=C2C1)CC[C@]4(C#CC5=CC=CC=C5)O)C)C
4.5 lsomeric SMILES
-
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
