3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
4.8818 1.2909 0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8517 0.0584 0.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5943 0.4970 0.3626 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0284 -0.5763 -0.5941 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9012 1.8252 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2436 0.5083 -0.5860 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5599 -0.7642 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0479 -1.7126 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3699 1.7034 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0590 0.3974 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3888 -0.9695 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5017 0.1542 1.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7374 0.3678 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0045 -1.9082 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4525 -2.0644 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2948 -0.8410 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5955 1.4516 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6802 -0.9297 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9698 1.3507 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5120 0.1610 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0978 -0.2051 -1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1420 2.1477 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2713 2.6183 0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1432 0.7272 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9769 -2.2671 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9354 -2.4318 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1116 1.6174 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0732 2.6476 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1639 -1.4664 -0.0152 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7044 -0.8479 -1.6426 H 1 0 0 0 0 0 0 0 0 0 0 0
1.4732 -0.0207 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9062 0.9761 2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0856 -0.7350 2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6224 -2.7854 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5629 -2.3538 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8355 -2.8865 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1994 2.3886 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1053 -1.8654 0.7011 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6103 2.2044 -0.5756 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.0520 -0.8364 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 20 1 0 0 0 0
2 40 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 21 1 0 0 0 0
5 9 1 0 0 0 0
5 22 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 13 1 0 0 0 0
6 24 1 0 0 0 0
7 14 2 0 0 0 0
8 11 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 11 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
M ISO 4 29 2 30 2 38 2 39 2
4. 国际命名与标识
4.1 IUPAC Name
(9S,13S,14S)-2,4,16,16-tetradeuterio-3-hydroxy-13-methyl-6,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-17-one
4.2 InChl
InChI=1S/C18H20O2/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,2,6-9H2,1H3/t14-,16+,18+/m1/s1/i3D,7D2,10D
4.3 InChlKey
WKRLQDKEXYKHJB-DLIXUXMWSA-N
4.4 Canonical SMILES
CC12CCC3C(=CCC4=C3C=CC(=C4)O)C1CCC2=O
4.5 lsomeric SMILES
[2H]C1=CC2=C(CC=C3[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
