3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
3.5292 -1.6786 1.2685 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9495 -1.0741 -0.4079 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7871 -1.4990 0.9261 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8805 -1.9243 -1.1265 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4443 1.1577 0.3348 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8615 -0.0963 -0.5083 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9326 1.3362 0.5923 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1400 1.0472 -0.7031 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3841 1.4365 -0.5408 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6847 -1.0658 -0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3764 -0.4102 -1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0366 -0.7337 0.3207 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3453 1.1728 1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6044 0.4488 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3483 0.5546 1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9460 0.8929 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3458 0.4005 -1.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2096 0.9237 -1.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1521 0.4872 1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5043 2.9846 -0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4516 0.8765 0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7272 1.0208 -1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1795 0.3287 -0.2932 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0670 -1.3989 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8346 -1.8745 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4708 -3.3133 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7402 2.0479 -0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8109 2.3987 0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5503 1.6968 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4618 -1.6125 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9634 -1.8464 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3407 -0.4233 -2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4354 -1.0663 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9030 0.6332 2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5627 2.1921 1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2137 1.1078 0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2102 0.1389 1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6583 1.0477 2.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7368 -0.4656 1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9208 1.4763 -2.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9923 -0.1277 -1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6034 -0.4364 -2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5720 0.9802 -2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2277 1.0452 -1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6033 0.1087 2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0505 3.4356 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0144 3.4175 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5462 3.3195 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7336 0.2921 1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7857 1.9057 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0424 2.0698 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2100 0.5476 -2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2546 0.5251 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2633 -1.9608 1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5212 -3.5573 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4679 -3.5019 0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1801 -3.9488 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 54 1 0 0 0 0
2 23 1 0 0 0 0
2 25 1 0 0 0 0
3 25 2 0 0 0 0
4 24 3 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 27 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
25 26 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,8R,9R,10R,13S,14R,17R)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C22H31NO3/c1-14(24)26-16-6-9-20(2)15(12-16)4-5-17-18(20)7-10-21(3)19(17)8-11-22(21,25)13-23/h4,16-19,25H,5-12H2,1-3H3/t16-,17-,18-,19-,20+,21+,22+/m1/s1
4.3 InChlKey
MUZZVNREAYPPFE-CHKVQHFGSA-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#N)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
