3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
-5.6439 -2.5270 0.1028 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5176 -0.5510 -0.7062 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4258 1.7274 0.1766 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3329 1.3378 -1.1344 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8080 0.9626 -0.8957 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9945 -0.1643 0.1500 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7563 0.9091 0.1151 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3860 1.3794 1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5275 0.2580 -1.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0762 0.0172 1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9413 0.5987 -1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5222 -0.3669 0.4912 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5396 0.6134 -2.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9920 1.5547 0.7297 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6710 3.2509 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3415 -0.4612 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7025 -1.6975 1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8882 -0.0054 -1.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0719 0.8152 1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2972 0.9233 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9240 1.4458 2.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1705 -2.0691 1.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6389 -1.1169 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0345 -1.8335 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3814 -0.5850 0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6419 -1.1806 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7876 -3.2349 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3277 2.2008 -1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 1.8738 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6664 -1.1011 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5919 -0.0587 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1629 2.1395 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2367 1.4114 2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2634 -0.7478 -1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4317 0.2779 -2.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6139 -0.1413 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3161 -0.7732 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2985 1.4795 -1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6068 -0.2353 -1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6559 1.5244 -2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9516 -0.0883 -2.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0682 2.6140 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3076 3.5582 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2772 3.7925 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1297 3.5962 1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2310 -2.5166 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1913 -1.6600 2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4972 -0.1167 -2.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5727 0.8898 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9504 1.7757 0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1434 0.7145 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1497 1.4098 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4314 1.1420 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6537 0.4404 2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2022 2.1536 2.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8900 1.6994 2.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2240 -3.1271 1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5713 -1.4965 2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3071 -1.0294 -1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0225 -2.2849 0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4091 -0.7814 1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5371 -1.1327 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6972 -2.8641 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6648 -4.2924 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8575 -3.1355 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
2 26 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 15 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 29 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 30 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
13 18 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 2 0 0 0 0
16 23 1 0 0 0 0
17 22 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 25 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 24 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 24 2 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
25 26 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4R)-4-[(10R,13R,17R)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
4.2 InChl
InChI=1S/C25H38O2/c1-17(8-13-23(26)27-4)20-11-12-21-19-10-9-18-7-5-6-15-24(18,2)22(19)14-16-25(20,21)3/h5,7,9,17,19-22H,6,8,10-16H2,1-4H3/t17-,19?,20-,21?,22?,24+,25-/m1/s1
4.3 InChlKey
QWJPYKBTCCHREN-BTNOUZRFSA-N
4.4 Canonical SMILES
CC(CCC(=O)OC)C1CCC2C1(CCC3C2CC=C4C3(CCC=C4)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)OC)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC=C4)C)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
