3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-4.9305 1.1344 0.8290 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5151 -0.0675 1.0935 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0422 -0.7286 0.2604 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6566 -0.8229 -0.3938 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7418 0.5983 -0.0841 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1489 0.4693 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6575 0.4308 -0.5242 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0832 -1.7989 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9531 1.7066 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0873 -2.0526 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1160 0.2900 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3714 -1.2056 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4699 1.5763 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2914 -0.9221 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4788 -2.1592 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9185 0.8876 -1.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4539 1.5709 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7561 0.6279 -2.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9648 1.4357 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5172 -1.0651 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4121 0.0946 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8909 -0.7674 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7780 -0.9439 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8482 -2.7628 0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1836 -1.9619 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1155 1.6935 1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2982 2.6872 0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4708 -2.9644 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1626 -2.0085 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5015 -1.5029 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2466 -1.4768 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0875 2.4896 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4070 -2.2956 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9643 -3.0610 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9642 1.0182 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4704 0.0936 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4953 1.8094 -1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2020 1.5845 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1713 2.5504 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7888 0.5448 -2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1695 -0.1151 -2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3838 1.6164 -2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4417 2.2151 0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3069 1.5507 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9230 -2.0401 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 21 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 13 2 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 20 2 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
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,10S,13S,14S)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
4.2 InChl
InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h8,11,14-15H,3-7,9-10H2,1-2H3/t14-,15-,18-,19-/m0/s1
4.3 InChlKey
HJTUINCBGMVXOB-LNMJFAINSA-N
4.4 Canonical SMILES
CC12CCC(=O)C=C1CCC3C2=CCC4(C3CCC4=O)C
4.5 lsomeric SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3C2=CC[C@]4([C@H]3CCC4=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
