3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
4.1445 -0.6260 -0.6280 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4564 2.9361 -0.3762 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7781 -0.6892 0.5465 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7254 0.5709 0.5574 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6880 -0.3838 -0.4185 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8546 0.7825 0.1544 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6063 0.7619 -0.3074 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2649 -0.5791 0.1242 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1030 -0.0142 0.1212 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0694 -1.6985 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7002 2.0148 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4187 -1.8119 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1596 1.5229 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7158 -0.6582 -0.4307 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3856 1.9424 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7200 -0.4199 -1.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5219 0.5739 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4352 -1.9301 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8433 1.9027 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3033 -0.3440 1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9122 -1.9278 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8215 0.5776 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5943 -0.6873 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4162 -0.2403 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4660 -0.6126 2.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4037 -0.9629 -1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8317 0.6955 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6522 0.8441 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3184 -0.5847 1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1372 -1.7686 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6170 -2.5604 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5135 2.8263 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4886 2.4007 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5194 -1.9896 -1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8116 -2.7089 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6852 1.8046 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6659 2.0394 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6591 -0.7036 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9663 2.8830 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3278 1.9617 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1813 0.4745 -2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2990 -1.2819 -2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7261 -0.5051 -2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3337 -2.0163 1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9748 -2.8228 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3954 -2.8051 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0501 -1.9685 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3665 1.4778 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6100 -0.8508 3.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2233 -0.7193 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3219 -2.0400 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4169 -0.6453 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 24 1 0 0 0 0
2 19 2 0 0 0 0
3 23 2 0 0 0 0
4 24 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 11 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 38 1 0 0 0 0
15 19 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 19 1 0 0 0 0
17 22 2 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
20 25 3 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
24 26 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3,6-dioxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
4.2 InChl
InChI=1S/C22H26O4/c1-4-22(26-13(2)23)10-8-19-17-12-20(25)18-11-14(24)5-6-15(18)16(17)7-9-21(19,22)3/h1,11,15-17,19H,5-10,12H2,2-3H3/t15-,16-,17-,19+,21+,22+/m1/s1
4.3 InChlKey
VWZKIXMSPWEBCV-KYPKCDLESA-N
4.4 Canonical SMILES
CC(=O)OC1(CCC2C1(CCC3C2CC(=O)C4=CC(=O)CCC34)C)C#C
4.5 lsomeric SMILES
CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)C4=CC(=O)CC[C@H]34)C)C#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
