3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-3.4727 0.0996 1.9335 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6574 0.0276 -0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2202 0.2081 1.0662 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1594 0.2552 -0.1607 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2950 -0.9572 0.2589 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1104 -0.9387 -0.3564 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8436 0.3656 0.0857 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4958 -0.1280 0.5279 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3172 0.4584 -0.4694 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4506 1.5200 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0136 1.6305 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1969 -2.1545 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6176 -1.6507 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9238 -2.1680 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3651 0.3604 -1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0564 -0.8548 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3267 -2.1326 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0355 1.6403 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3457 0.7044 -1.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7061 0.6130 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5483 1.6170 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2991 -0.9220 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1026 0.2988 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6996 2.1077 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1590 -0.9291 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0257 -0.9642 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9293 0.3028 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4064 1.5188 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9955 2.4243 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0484 1.8430 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4493 2.5047 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9352 -3.0199 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1300 -2.4652 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2701 -1.9155 -0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0012 -2.1696 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4256 -3.0857 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9860 -2.2198 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9271 -0.4866 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4230 0.4039 -2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9171 1.2676 -1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2661 -2.2265 -1.6146 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8781 -3.0128 -0.1703 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8039 1.6132 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6644 2.6024 -0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9739 1.7025 -2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7383 -0.0217 -2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3638 0.6325 -2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2700 -0.2978 2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8552 1.7778 -0.9467 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9833 2.4153 0.7030 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7850 -1.8708 0.5263 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1911 2.5883 -0.6185 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.2343 2.3953 1.1636 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.7348 2.4624 0.2438 H 1 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 48 1 0 0 0 0
2 20 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 10 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 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 17 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 22 2 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
M ISO 8 41 2 42 2 49 2 50 2 51 2 52 2 53 2 54 2
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1/i1D3,4D2,6D2,12D
4.3 InChlKey
DBPWSSGDRRHUNT-LDLLURODSA-N
4.4 Canonical SMILES
CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O
4.5 lsomeric SMILES
[2H]C1=C2[C@](CC(C1=O)([2H])[2H])([C@H]3CC[C@]4([C@H]([C@@H]3CC2([2H])[2H])CC[C@@]4(C(=O)C([2H])([2H])[2H])O)C)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
