3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-5.2821 -0.8183 1.1480 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7050 -0.1462 -0.4232 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8906 -0.4148 0.6254 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2124 0.7892 -0.0631 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7033 0.8495 0.1847 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0375 -0.4594 -0.3259 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3856 -0.1256 0.2915 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2781 -1.6998 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0674 1.9784 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7476 -1.7317 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4960 1.4091 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4764 -0.4406 0.0341 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0685 2.0711 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6916 -0.4380 2.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1372 0.8852 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2410 -1.6089 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4268 2.0010 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7524 -0.4754 -1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7297 -1.5889 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5878 0.8996 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3277 -0.2165 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0508 -0.7593 -2.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2624 -0.0166 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7698 0.0569 0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3409 0.6925 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5120 0.9461 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1306 -0.4754 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4934 -1.7839 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7168 -2.5860 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0259 2.7924 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7379 2.3835 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4876 -1.8954 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3784 -2.6103 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9078 1.6551 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1589 1.8775 -0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5659 -0.5528 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3532 2.9779 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4501 2.1822 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1319 0.4357 2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6408 -0.4686 2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1696 -1.3244 2.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1348 -1.5565 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8284 -2.5740 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9337 2.9236 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1717 -0.4464 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2657 -2.2813 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8578 -1.9549 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0803 1.8617 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3146 -1.0112 -3.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8979 0.8960 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9948 -0.8795 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2349 0.1571 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1631 -0.8421 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0673 0.9097 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 45 1 0 0 0 0
2 21 1 0 0 0 0
2 23 1 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 25 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 2 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
18 22 3 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 2 0 0 0 0
20 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
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,13S,14S,17R)-3-ethoxy-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
4.2 InChl
InChI=1S/C22H30O2/c1-4-22(23)13-11-20-19-8-6-15-14-16(24-5-2)7-9-17(15)18(19)10-12-21(20,22)3/h1,6,14,17-20,23H,5,7-13H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1
4.3 InChlKey
QWUNBJUTBPRZJT-ZCPXKWAGSA-N
4.4 Canonical SMILES
CCOC1=CC2=CCC3C(C2CC1)CCC4(C3CCC4(C#C)O)C
4.5 lsomeric SMILES
CCOC1=CC2=CC[C@@H]3[C@@H]([C@H]2CC1)CC[C@]4([C@H]3CC[C@]4(C#C)O)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
