3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
-7.2057 -1.4120 -0.1360 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5183 0.3265 -0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3995 0.6357 -0.1890 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9230 -0.7167 0.3385 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9143 0.8131 0.1218 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1230 -0.3045 -0.6265 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2167 -1.8248 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4149 1.6526 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6855 -1.7149 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3753 2.1775 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3974 -0.5105 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7574 0.9658 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8088 -0.9410 1.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6185 -0.1442 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9277 2.3313 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0688 1.1162 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2630 -1.2180 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3227 1.2570 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6439 -1.0624 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1739 0.1738 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3303 -0.8255 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7680 -0.4640 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5382 0.0069 -1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3173 -0.6024 1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8747 0.3433 -0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6538 -0.2659 1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4324 0.2070 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4976 0.6481 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7509 0.7206 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2822 -0.1564 -1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4865 -1.7735 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5475 -2.8118 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3457 2.6133 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2950 1.8438 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3854 -2.0021 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2477 -2.4629 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9685 2.9929 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4350 2.2774 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1253 1.2293 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5023 1.1962 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7737 -0.9518 2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3441 -0.1794 2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2547 -1.9050 2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9146 2.5323 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4931 3.2043 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1064 -2.1971 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7433 2.2238 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2406 -1.9491 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2195 -1.1845 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0623 -1.6342 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1136 0.1197 -2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7197 -0.9672 2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4809 0.7121 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0880 -0.3712 2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4730 0.4693 0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 28 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 29 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 15 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 46 1 0 0 0 0
18 20 2 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
24 26 2 0 0 0 0
24 52 1 0 0 0 0
25 27 2 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
4.2 InChl
InChI=1S/C25H28O2/c1-25-14-13-21-20-10-8-19(27-16-17-5-3-2-4-6-17)15-18(20)7-9-22(21)23(25)11-12-24(25)26/h2-6,8,10,15,21-23H,7,9,11-14,16H2,1H3/t21-,22-,23+,25+/m1/s1
4.3 InChlKey
MSINETGATWEUAB-AHCIIZGASA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5
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
