3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
-2.1882 2.3577 0.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2926 2.7642 -1.2822 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7901 -1.7097 -0.2324 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7287 -0.5189 2.3505 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4650 -1.5613 -1.6924 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8574 -1.3766 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5970 -0.0106 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9319 -2.1274 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6674 0.7229 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1621 -1.2760 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0222 0.1186 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6912 0.5400 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3815 1.9980 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9422 1.8080 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4251 -1.8843 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1937 0.8688 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0915 2.5338 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7970 -0.1853 1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5660 -1.1172 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4508 0.2577 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0310 -0.5482 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9638 -0.7885 -0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2521 -0.6486 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5075 3.1314 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1178 -1.1292 -1.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4060 -0.9894 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3389 -1.2296 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1705 -1.2482 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0386 -2.0059 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5487 -2.4159 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1853 -3.0483 0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5101 -2.9606 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1908 1.9489 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1206 3.5168 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3381 0.8668 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8864 3.6012 -1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0240 -0.7303 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3250 -0.4595 2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6822 -2.6665 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5475 3.4582 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4020 2.5362 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8661 4.0167 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0589 -1.3178 -2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3514 -1.0630 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2164 -1.5849 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 24 1 0 0 0 0
2 13 1 0 0 0 0
2 36 1 0 0 0 0
3 19 1 0 0 0 0
3 39 1 0 0 0 0
4 18 2 0 0 0 0
5 27 1 0 0 0 0
5 45 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 17 2 0 0 0 0
14 17 1 0 0 0 0
15 19 2 0 0 0 0
15 32 1 0 0 0 0
16 20 2 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
20 35 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
22 37 1 0 0 0 0
23 26 2 0 0 0 0
23 38 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4,7-dihydroxy-2-methoxy-9,10-dihydrophenanthren-1-yl)-(4-hydroxyphenyl)methanone
4.2 InChl
InChI=1S/C22H18O5/c1-27-19-11-18(25)20-16-9-7-15(24)10-13(16)4-8-17(20)21(19)22(26)12-2-5-14(23)6-3-12/h2-3,5-7,9-11,23-25H,4,8H2,1H3
4.3 InChlKey
JWFYTGBXGKZYFE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C3=C(CC2)C=C(C=C3)O)C(=C1)O)C(=O)C4=CC=C(C=C4)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
