3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-0.1311 2.7033 -0.3100 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9610 0.8696 0.9085 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5750 -0.3301 1.0296 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6209 -0.8757 -0.3683 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0094 -0.8549 0.2785 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2076 0.3241 0.1897 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7758 0.4384 -0.0686 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6739 0.3774 -0.3829 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1074 -2.1946 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0489 1.6046 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0023 -1.9713 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6079 1.6389 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3203 -1.0122 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4974 -2.1928 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1196 0.0652 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3098 -1.4405 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4948 1.4115 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0103 0.7049 -1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7007 0.7680 -1.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9991 1.2948 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5614 -1.2261 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4596 -0.1027 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7333 -0.7773 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8536 -0.8902 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3018 0.1650 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4596 -3.0357 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1836 -2.3644 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0327 1.5218 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5380 2.5550 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7193 -2.9244 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1046 -2.1369 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4124 -2.1644 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9904 -3.1420 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4177 -1.7525 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1775 -1.7441 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2777 1.2783 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2034 2.4374 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5301 -0.1216 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6416 1.5921 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0790 0.8863 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0391 0.1400 -2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3960 1.8067 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7069 0.6660 -2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5027 1.9877 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3003 1.5450 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9764 -2.2247 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 15 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 9 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 24 1 0 0 0 0
6 8 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 15 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 14 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
13 14 1 0 0 0 0
13 21 2 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 20 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione
4.2 InChl
InChI=1S/C19H24O3/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/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1
4.3 InChlKey
RZRPTBIGEANTGU-IRIMSJTPSA-N
4.4 Canonical SMILES
CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4=O)C
4.5 lsomeric SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[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
