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
-0.0412 -2.7140 0.5651 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6364 -0.8321 -1.3118 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8764 0.3075 -1.8203 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5055 0.8499 0.5942 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3843 -0.3405 0.1064 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7598 -0.3958 0.8592 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7971 0.8555 -0.2323 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6088 -0.4412 -0.0261 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4776 0.9944 0.7233 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2322 2.1896 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5877 2.1582 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8030 -1.5994 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8183 1.9709 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4455 -1.6486 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7300 -1.4801 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9929 1.2760 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8541 -0.0436 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5595 -0.7174 2.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0321 1.4644 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0530 -0.7397 1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1862 -1.2403 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8086 0.1265 -1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7688 0.7046 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5973 -0.1697 -0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4952 0.9171 -1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3626 0.9797 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3735 2.9837 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3616 2.4674 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4307 2.0916 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1016 3.1128 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6350 -1.4955 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3228 -2.5521 -0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4711 2.9332 -0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0675 2.1097 1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2983 -2.4824 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6264 -1.5061 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6253 2.1717 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1820 1.4558 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1622 -1.7257 2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8792 -0.0233 2.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5139 -0.6693 2.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9947 1.8046 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9718 1.7578 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2084 -0.9403 2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7003 -1.6250 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6341 0.0789 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3600 -1.3115 -1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9342 -1.9909 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 17 2 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 19 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 21 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 22 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 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
20 44 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
21 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,8S,9S,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11,17-trione
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/h11,13-14,17H,3-10H2,1-2H3/t11-,13+,14+,17-,18+,19+/m1/s1
4.3 InChlKey
VRHVOUYZPKSINF-KKAFLPRUSA-N
4.4 Canonical SMILES
C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)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
