3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
3.5146 2.0233 -0.3777 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2630 -2.4918 -0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7906 -0.3812 0.0138 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0481 0.2742 0.0724 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6765 2.2740 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6280 2.3654 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3727 0.9549 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4888 1.1434 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8774 -0.1224 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6033 -0.2184 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7742 0.8971 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7189 -1.2350 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8860 1.2676 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2944 -1.4269 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4304 -0.3149 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6934 0.1473 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1107 -1.1012 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6917 -1.4742 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3796 -1.6644 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8137 -0.9167 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2905 3.1249 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4803 2.3751 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1637 3.2723 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4165 2.4505 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3441 2.2427 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7900 -2.3609 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6988 -2.0002 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1315 -2.4511 0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0095 2.6519 -0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0057 -3.1118 -0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4655 -1.5313 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1105 -2.3634 -0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1512 -2.0604 1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8698 -0.6305 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6439 -1.6317 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6439 -1.3594 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 29 1 0 0 0 0
2 12 1 0 0 0 0
2 30 1 0 0 0 0
3 15 1 0 0 0 0
3 19 1 0 0 0 0
4 16 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
12 17 2 0 0 0 0
13 16 2 0 0 0 0
13 25 1 0 0 0 0
14 18 2 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,7-dimethoxy-9,10-dihydrophenanthrene-1,5-diol
4.2 InChl
InChI=1S/C16H16O4/c1-19-10-7-9-3-4-12-11(15(9)13(17)8-10)5-6-14(20-2)16(12)18/h5-8,17-18H,3-4H2,1-2H3
4.3 InChlKey
XCGSVZJXMLVULN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1)C3=C(CC2)C=C(C=C3O)OC)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
