3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-3.0730 -0.9516 -2.1877 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8565 -0.4580 -0.6732 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3980 0.0260 0.8426 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5207 0.9323 -0.0391 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2217 1.3665 0.6510 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6178 0.1531 1.1814 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6669 -0.1111 -0.0314 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6049 -1.2550 1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4922 2.0163 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2657 -0.9602 1.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7420 -0.3660 0.1900 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8257 1.2727 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8290 0.6714 2.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5804 2.2938 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5402 0.8165 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7263 -1.2825 0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5651 -1.1787 -1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1657 -1.1667 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8202 2.0449 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9822 -1.6560 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8602 0.7751 -0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6638 -0.4427 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0923 -2.5402 -0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2410 0.3801 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4945 1.9646 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1860 0.5700 2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5614 -0.3291 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3973 -1.7984 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1889 -1.9331 1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1657 2.4865 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6005 2.8097 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4780 -0.6600 2.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2818 -1.9009 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6241 1.8398 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0948 1.2211 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9826 0.9510 2.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4292 1.5759 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4442 -0.0306 2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1316 3.2513 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2395 -2.2144 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0346 -0.7738 1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4620 -0.5820 -1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9503 -1.4820 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6611 -2.0769 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3277 2.8143 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7561 -2.3473 -0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6835 -2.1551 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3986 1.6280 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6987 -2.8694 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1840 -2.5039 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7896 -3.2639 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 22 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 18 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
13 38 1 0 0 0 0
14 19 2 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 21 2 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 23 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17-,18-,19+,20+,21+/m0/s1
4.3 InChlKey
JGMOKGBVKVMRFX-POHNSKBLSA-N
4.4 Canonical SMILES
CC(=O)C1CCC2C1(CCC3C2C=CC4=CC(=O)CCC34C)C
4.5 lsomeric SMILES
CC(=O)[C@@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2C=CC4=CC(=O)CC[C@@]34C)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
