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
5.3325 0.9664 0.3373 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2276 -1.8334 0.4384 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6393 0.5231 0.3633 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8979 0.5403 0.1746 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1634 -0.6843 -0.4071 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6873 -0.7131 -0.0110 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0075 0.5603 -0.5822 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3209 0.2414 -0.3345 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2556 1.8041 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0638 -1.8549 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7381 1.8503 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4870 -1.2739 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0380 -1.9535 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8881 0.6290 1.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 0.5496 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4610 -1.9916 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1821 -0.6677 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2650 1.7325 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5691 -0.6654 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6437 1.7195 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2954 0.5214 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1975 -0.6239 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6013 -0.7200 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0694 0.5162 -1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4013 0.4626 -1.4064 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4183 1.8381 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7286 2.7046 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8539 -2.2070 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9417 -2.7061 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5487 2.0471 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3455 2.7168 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0416 -1.7199 -0.9400 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0519 -1.4959 0.8058 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4801 -2.8723 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0600 -1.9393 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3616 -0.2373 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8789 0.7043 2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4345 1.5175 2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4249 -2.3092 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0050 -2.7544 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1895 0.6512 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8011 2.6894 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1944 2.6556 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6114 -2.5252 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9698 1.4358 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 41 1 0 0 0 0
2 19 1 0 0 0 0
2 44 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 11 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 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 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 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 39 1 0 0 0 0
16 40 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
20 21 1 0 0 0 0
20 43 1 0 0 0 0
M ISO 3 25 2 32 2 33 2
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S,17S)-16,16,17-trideuterio-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,4,17-triol
4.2 InChl
InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1/i7D2,16D
4.3 InChlKey
QOZFCKXEVSGWGS-WPSCEDOOSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4O)O
4.5 lsomeric SMILES
[2H][C@]1([C@]2(CC[C@H]3[C@H]([C@@H]2CC1([2H])[2H])CCC4=C3C=CC(=C4O)O)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
