3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
-4.9402 -1.1744 -0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8571 -0.1348 0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9998 0.6757 -0.3013 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6433 -0.5947 0.2928 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5246 0.7795 0.0820 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2261 -0.4418 -0.5345 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9753 -1.8030 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9678 1.7930 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4498 -1.7829 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1301 2.0683 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0819 -0.3164 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3372 1.1745 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6262 -0.7074 1.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7253 -0.3650 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5584 2.1624 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3432 0.8780 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5405 -1.5076 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7314 0.9386 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9195 -1.4320 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5147 -0.2099 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0380 0.6093 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4260 0.7607 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1354 -0.3678 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1837 -1.8168 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3919 -2.7367 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8045 2.7040 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8924 2.0584 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2251 -2.0095 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0296 -2.6076 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4271 2.9514 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1360 2.0871 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1042 1.5114 0.4517 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6322 1.3835 -1.2812 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6146 -0.7583 2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1375 0.1299 2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1520 -1.6161 2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5277 2.4451 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0786 2.9638 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1213 -2.4807 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1963 1.8974 0.4363 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5218 -2.3340 -0.2046 H 1 0 0 0 0 0 0 0 0 0 0 0
6.0973 0.7897 0.5370 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 42 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 21 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 22 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 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 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
M ISO 4 32 2 33 2 40 2 41 2
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S)-2,4,16,16-tetradeuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
4.2 InChl
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1/i3D,7D2,10D
4.3 InChlKey
DNXHEGUUPJUMQT-QSPUTOQOSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O
4.5 lsomeric SMILES
[2H]C1=CC2=C(CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC(C4=O)([2H])[2H])C)C(=C1O)[2H]
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
