3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
4.1540 -0.6596 1.8637 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5002 0.1948 1.1013 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0785 0.6435 0.2330 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8183 -0.6423 -0.1883 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6768 0.7469 -0.3798 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1707 -0.4780 0.0865 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6510 -0.4421 -0.4578 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0137 -1.8383 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5633 -1.8217 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1952 -0.3972 0.4640 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0881 1.7503 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0168 2.0529 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4568 1.1074 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2626 0.9386 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4207 2.1370 -0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0261 -0.7861 -1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4700 -1.5408 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7144 -0.7082 -1.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9752 -1.3788 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4891 1.1294 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4003 -0.0075 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9331 0.6346 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7618 0.7432 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2418 -0.3919 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9817 -1.8284 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4954 -2.7810 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5617 -2.0550 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0286 -2.6412 0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9897 -1.0169 0.0372 H 1 0 0 0 0 0 0 0 0 0 0 0
2.9199 2.6298 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0393 2.0790 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5621 2.9146 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0670 2.1292 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9247 1.5748 1.1167 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1193 1.2620 -0.6155 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.3594 2.2051 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8860 3.0706 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5820 -1.7054 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0862 -0.8386 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5999 0.0420 -2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2277 -1.5189 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1929 -2.5389 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4420 -1.7411 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7240 -0.5453 -2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0443 -0.0523 -2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4773 -2.1236 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3047 -1.5264 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8831 2.1224 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6540 0.0438 2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 49 1 0 0 0 0
2 21 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 22 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 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
14 15 1 0 0 0 0
14 20 2 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
M ISO 3 29 2 34 2 35 2
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1/i6D2,17D
4.3 InChlKey
MUMGGOZAMZWBJJ-ZWGJEZJDSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C
4.5 lsomeric SMILES
[2H][C@@]1([C@]2(CC[C@H]3[C@H]([C@@H]2CC1([2H])[2H])CCC4=CC(=O)CC[C@]34C)C)O
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
