3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-3.0749 -0.2755 1.2156 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9699 0.7144 -1.2633 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6066 -0.4567 1.5017 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2142 -1.0880 0.9005 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5536 0.5391 -0.5282 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7629 -0.7897 -0.5071 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7065 -0.6226 -0.9128 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3946 0.3735 0.0717 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9663 0.0055 -0.1765 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9020 1.4784 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9269 0.5828 -0.2401 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6415 -1.7386 -1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5936 1.6967 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0838 -1.3121 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4463 -1.9667 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5702 1.2248 -1.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6088 -0.7825 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9118 -1.7916 -1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5652 1.3628 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1474 1.3848 -1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0721 0.9768 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0849 1.3110 0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7783 -1.1086 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5610 -0.1172 0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0310 2.2872 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2595 -0.8238 1.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2298 -1.0641 3.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7598 -1.1805 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7566 -0.2293 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3429 -0.1037 1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9942 1.0688 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3877 2.4580 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4637 -2.7856 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4570 -1.6366 -2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6966 2.3000 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0046 2.2994 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6376 -1.1980 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5485 -2.1361 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9820 -2.6598 -1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3721 -2.4315 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0712 2.1969 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5670 1.4155 -2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0905 0.6259 -2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9854 -1.4623 -2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4049 -2.7704 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2018 0.9454 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2546 2.4143 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8230 2.4252 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2063 1.4093 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6036 0.9572 -2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4502 1.7919 1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5201 1.8342 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2239 -2.0900 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6478 2.1700 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4384 3.0188 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0536 2.6689 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0911 -0.1162 3.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4257 -1.7624 3.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1809 -1.5024 3.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 26 1 0 0 0 0
2 21 2 0 0 0 0
3 24 2 0 0 0 0
4 26 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 23 2 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
4.2 InChl
InChI=1S/C23H32O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h13,18-20H,5-12H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1
4.3 InChlKey
VTHUYJIXSMGYOQ-KOORYGTMSA-N
4.4 Canonical SMILES
CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)OC(=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
