3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
4.0985 -1.2486 1.0884 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3844 1.4572 1.2111 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7063 1.4397 -0.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2086 2.2484 -0.7487 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1915 0.0305 0.3820 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6515 -0.9400 0.7988 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6509 -1.1737 -0.4376 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7687 -0.0051 0.5157 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8612 -1.2046 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1003 -0.6968 0.2322 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4606 0.1568 1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0555 0.2662 1.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2767 -1.1678 -1.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4270 -0.3573 -0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1158 -1.4748 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2519 1.4091 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6762 -1.4971 -1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6002 -2.2024 1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7390 -0.8599 -1.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4842 0.7671 -0.0282 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2206 -1.0523 1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9120 -0.1086 -0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7641 1.6138 0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2887 1.3059 -0.5202 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9013 0.8711 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5204 2.4232 -1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9361 0.9358 -0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9668 -2.0981 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6849 -0.6949 2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8010 1.0530 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1810 1.1959 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5328 0.3884 2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1254 -2.1505 -2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7798 -0.4297 -2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4858 -2.5005 -0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6879 -1.0136 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9367 1.6158 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7749 2.1737 0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3524 -1.7661 -2.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1559 -2.0468 2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0254 -3.0778 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5759 -2.4743 1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2551 -1.0708 -2.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7874 1.2481 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8973 -0.7789 2.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8218 -2.0473 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3101 -1.1526 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2608 -0.2696 -1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4629 -0.8425 -0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2794 0.9935 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0128 2.6491 1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8890 2.0384 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0547 -2.2181 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6204 0.4699 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0419 0.3625 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6579 2.3774 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0257 1.2447 -1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7046 3.4948 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2637 2.0145 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6154 1.9473 -2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 53 1 0 0 0 0
2 20 1 0 0 0 0
2 56 1 0 0 0 0
3 24 1 0 0 0 0
3 57 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 27 1 0 0 0 0
6 9 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 9 1 0 0 0 0
7 13 1 0 0 0 0
7 28 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 21 1 0 0 0 0
9 17 2 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 19 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 19 2 0 0 0 0
14 22 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 23 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 25 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,8R,9S,10R,13S,17S)-17-[(1S)-1-hydroxy-2-methoxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
4.2 InChl
InChI=1S/C22H34O4/c1-20-9-6-15(23)12-14(20)4-5-16-17(20)7-10-21(2)18(16)8-11-22(21,25)19(24)13-26-3/h4,8,15-17,19,23-25H,5-7,9-13H2,1-3H3/t15-,16+,17-,19-,20-,21-,22+/m0/s1
4.3 InChlKey
HIZZPDXONVQBAA-WLAWTKBUSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4(C3=CC[C@]4([C@H](COC)O)O)C)O
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
