3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-3.5071 0.0277 1.9266 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7966 0.0117 -0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1640 0.6776 0.8326 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3031 0.3025 -0.1935 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3808 -0.8995 0.1426 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0054 -0.7742 -0.5062 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6812 0.5110 0.0536 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5991 -0.1636 0.5178 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6375 1.5770 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2520 -2.1100 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1696 0.6311 -0.4295 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2048 1.7588 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6784 -1.6749 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5632 0.4751 -1.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8845 -1.9732 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9383 -0.6340 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8095 1.8875 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2073 -1.9168 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8368 0.5824 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2662 0.7596 -1.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3166 1.9666 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2155 -0.5731 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9849 0.6943 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9649 -3.2071 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8486 2.0635 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2191 -0.9296 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1226 -0.6961 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7254 0.3976 1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5847 1.5450 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2112 2.4717 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9453 -3.0004 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2080 -2.3581 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2383 2.0041 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2241 2.6307 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3534 -1.9150 -0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0127 -2.2482 1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6436 0.6100 -2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0849 -0.3823 -2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1780 1.3583 -1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4064 -2.9468 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5913 1.8897 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3709 2.8046 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3075 0.7904 -2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8026 -0.0831 -2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7830 1.6759 -2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2614 -0.4210 2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7062 2.7908 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5878 2.1593 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7687 -1.4474 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3645 -3.2732 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7907 -3.2858 -0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3296 -4.0874 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3359 2.3106 1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4056 2.6052 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8882 2.3894 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 46 1 0 0 0 0
2 19 2 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 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 16 1 0 0 0 0
11 17 1 0 0 0 0
11 20 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
14 39 1 0 0 0 0
15 18 2 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 22 2 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 24 1 0 0 0 0
19 25 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 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-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h11-12,16-18,25H,5-10H2,1-4H3/t16-,17+,18+,20-,21+,22+/m1/s1
4.3 InChlKey
VXIMPSPISRVBPZ-NWUMPJBXSA-N
4.4 Canonical SMILES
CC1=CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C
4.5 lsomeric SMILES
CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)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
