3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
0.0210 2.7777 0.5482 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9877 0.9561 0.7275 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5724 -0.2635 1.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6301 -0.8994 -0.3024 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1973 0.3636 0.1237 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0246 -0.8149 0.3215 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7932 0.4225 -0.1773 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6743 0.3306 -0.4688 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5983 1.6883 -0.1337 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0646 1.6494 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0946 -2.1807 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0109 -1.9641 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3098 -1.0425 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1409 0.1169 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4754 -2.2585 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3255 -1.3748 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5308 1.4459 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0243 0.5120 -1.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6774 0.5601 -1.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0311 1.2734 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5506 -1.2201 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4654 -0.0781 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7299 -0.9235 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3183 0.3001 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8786 -0.7256 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5809 1.9240 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0913 1.6747 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5789 2.5694 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4791 -3.0617 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1807 -2.2242 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7282 -2.8580 0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1043 -2.2505 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3787 -2.3477 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9639 -3.1803 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4391 -1.5658 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1876 -1.7484 0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3218 1.4690 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2642 2.4308 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5864 -0.3443 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6157 1.4039 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0930 0.5779 -2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0016 -0.1211 -2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3759 1.5816 -2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6752 0.4066 -2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5541 2.0411 0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3289 1.3786 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9534 -2.2079 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4618 3.5877 0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 48 1 0 0 0 0
2 14 2 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 21 2 0 0 0 0
14 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9S,10R,11R,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
4.2 InChl
InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15+,17+,18-,19-/m0/s1
4.3 InChlKey
WSCUHXPGYUMQEX-GBHAUCNQSA-N
4.4 Canonical SMILES
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4=O)C)O
4.5 lsomeric SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@H]3CCC4=O)C)O
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
