3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
4.6433 -0.7052 -0.2619 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1753 -0.1240 0.9199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1903 -0.3568 -0.2743 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3715 0.9190 0.0245 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0561 0.8519 -0.5263 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7917 -0.3604 0.1165 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5818 0.0623 0.2895 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4872 -1.5446 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2850 2.0484 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0173 -1.6738 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2456 -0.4903 -0.4332 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7146 1.5361 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8375 2.1422 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3218 -0.6718 -1.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2466 2.0549 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9899 0.8352 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9981 -1.6234 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1034 -1.9423 -1.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6751 -0.0093 1.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4947 -1.5890 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2513 0.9552 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0556 -0.2461 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7508 -0.0680 2.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2761 1.0346 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0260 0.7192 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8638 -0.1602 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4623 -1.3780 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9914 -2.5056 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0899 2.9792 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1524 2.2558 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0364 -2.0299 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4381 -2.4585 0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1907 -0.7489 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3142 1.6157 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2097 2.1655 0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3273 3.0012 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8869 2.3303 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8040 0.1430 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 -0.7934 -2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1880 2.0100 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7870 2.9770 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8219 -1.5487 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6131 -2.5983 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0966 -1.7162 -2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2439 -2.6128 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6133 -2.5379 -2.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6405 -1.5797 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9847 -2.3628 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7245 -1.7732 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7501 1.9155 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8171 -0.1201 4.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 47 1 0 0 0 0
2 22 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 21 2 0 0 0 0
17 20 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 23 3 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
4.3 InChlKey
WWYNJERNGUHSAO-XUDSTZEESA-N
4.4 Canonical SMILES
CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34
4.5 lsomeric SMILES
CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34
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
