3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
0.1123 -4.5307 -0.2862 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2312 0.7771 0.1312 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5512 -3.7518 -0.3041 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4113 -1.1929 0.3248 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6434 3.8263 0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5066 -0.8569 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 -0.4972 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4778 0.1992 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2525 0.8460 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0546 1.5392 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3036 1.8567 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7816 -2.2492 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8737 -1.4768 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6434 1.2764 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9469 -0.0672 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0132 2.6604 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2275 -3.2137 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5563 -2.8276 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8843 1.0827 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4474 2.3426 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2610 1.5369 -1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3407 1.4221 1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5934 1.9489 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6732 1.8339 1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2995 2.0973 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2364 -5.2475 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6989 0.6658 -1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6250 2.8963 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7988 -2.6249 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9316 -1.2247 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1421 3.1759 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7241 1.4253 -2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8665 1.2201 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0812 2.1537 -2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2233 1.9493 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3369 2.4177 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1486 -4.6330 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7018 -5.2208 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0485 -4.8311 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4739 -6.2888 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6060 1.6173 -1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1716 -0.1247 -1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7601 0.4011 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 26 1 0 0 0 0
2 19 1 0 0 0 0
2 27 1 0 0 0 0
3 18 1 0 0 0 0
3 37 1 0 0 0 0
4 15 2 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 10 2 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
11 28 1 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
13 18 1 0 0 0 0
13 30 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
19 20 2 0 0 0 0
20 31 1 0 0 0 0
21 23 1 0 0 0 0
21 32 1 0 0 0 0
22 24 2 0 0 0 0
22 33 1 0 0 0 0
23 25 2 0 0 0 0
23 34 1 0 0 0 0
24 25 1 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-3,6-dimethoxy-9-phenylphenanthrene-1,4-dione
4.2 InChl
InChI=1S/C22H16O5/c1-26-19-10-15-14(9-18(19)24)13(12-6-4-3-5-7-12)8-16-17(23)11-20(27-2)22(25)21(15)16/h3-11,24H,1-2H3
4.3 InChlKey
WAAZBXYZFBGWND-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=O)C2=C(C1=O)C3=CC(=C(C=C3C(=C2)C4=CC=CC=C4)O)OC
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
