3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-4.8137 0.2523 1.0755 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9818 -0.2507 -2.2877 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0507 -0.1598 -0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5134 -0.5607 0.7061 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8556 0.7868 0.3367 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3209 0.7739 0.4667 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3513 -0.3969 -0.2933 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9496 -0.3943 0.1417 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7967 -1.7348 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3976 1.0865 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8157 0.5072 -1.0959 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2752 -1.7269 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3061 2.0973 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5115 -0.7960 2.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8740 -0.3365 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7711 2.1420 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5286 0.8758 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6653 -1.4613 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9323 0.9171 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0593 -1.4042 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6930 -0.2168 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2439 1.5671 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0978 0.6542 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1436 -0.2890 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3970 -1.3664 -0.0952 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1939 -2.6890 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0124 -1.7232 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7799 0.6483 -1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4197 2.1674 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5640 1.3076 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1180 -2.5659 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0071 -1.9290 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2217 2.9495 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2320 2.2052 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0903 -1.6910 2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5005 -0.9325 2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9503 0.0494 2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8299 2.3115 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2511 2.9959 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6917 0.3185 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8581 0.3550 -3.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2137 -2.4042 -0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4273 1.8500 0.4584 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6426 -2.2927 -0.6425 H 1 0 0 0 0 0 0 0 0 0 0 0
6.3176 0.7414 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 40 1 0 0 0 0
2 11 1 0 0 0 0
2 41 1 0 0 0 0
3 21 1 0 0 0 0
3 45 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 14 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 7 1 0 0 0 0
6 13 1 0 0 0 0
6 23 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 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
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
M ISO 3 25 2 43 2 44 2
4. 国际命名与标识
4.1 IUPAC Name
(8R,13S,17R)-2,4,17-trideuterio-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol
4.2 InChl
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14-,15?,16?,17+,18+/m1/s1/i3D,8D,17D
4.3 InChlKey
PROQIPRRNZUXQM-JFORYDAQSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
4.5 lsomeric SMILES
[2H]C1=CC2=C(CC[C@@H]3C2CC[C@]4(C3CC([C@]4([2H])O)O)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
