3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
0.5352 -2.3879 -0.4275 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4899 0.1187 0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0727 -2.2414 0.3641 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2162 2.5045 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0803 2.4972 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9958 1.2263 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3030 0.0038 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8668 1.2290 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1806 0.0076 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3977 1.2563 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0703 -1.1637 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2685 1.2654 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9542 -1.1507 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1302 0.0834 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4675 -1.1238 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3512 -1.1040 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0074 0.1012 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1759 -1.1220 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0049 2.6096 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8154 3.3721 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8587 2.5717 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6748 3.3758 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9182 2.1990 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7892 2.2031 -0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5034 -2.1086 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9959 -2.0609 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0927 0.1410 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2358 -3.0569 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4620 -2.9856 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2482 -0.9076 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9914 -1.5566 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9461 -1.8203 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 28 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 16 1 0 0 0 0
3 29 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 23 1 0 0 0 0
11 15 2 0 0 0 0
12 17 2 0 0 0 0
12 24 1 0 0 0 0
13 16 2 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
17 27 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-9,10-dihydrophenanthrene-3,5-diol
4.2 InChl
InChI=1S/C15H14O3/c1-18-12-6-10-3-2-9-4-5-11(16)7-13(9)15(10)14(17)8-12/h4-8,16-17H,2-3H2,1H3
4.3 InChlKey
PLHFLFWGPBWZHL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C(=C1)O)C3=C(CC2)C=CC(=C3)O
4.5 lsomeric SMILES
-
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
