3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 0 0 0 0 0 0999 V2000
5.6126 0.0021 -2.3869 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6114 0.0011 2.3883 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6143 0.0012 2.3864 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6157 0.0015 -2.3851 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3937 -0.0007 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3937 -0.0011 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7059 1.2243 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7062 1.2240 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7063 -1.2258 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7058 -1.2261 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8563 -0.0006 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8563 -0.0010 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3925 2.4499 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3934 2.4492 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3934 -2.4511 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3925 -2.4516 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6949 3.6578 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6962 3.6576 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6962 -3.6593 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6949 -3.6597 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5383 -0.0004 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5390 -0.0004 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5375 0.0004 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5369 -0.0003 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9326 0.0019 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9319 0.0012 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9332 0.0010 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9339 0.0010 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6304 0.0021 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6304 0.0018 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4771 2.5154 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4780 2.5145 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4780 -2.5164 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4771 -2.5172 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2378 4.5985 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2395 4.5981 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2395 -4.5998 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2378 -4.6004 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0022 -0.0010 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0034 -0.0007 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9946 0.0002 -2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9933 -0.0008 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7175 0.0030 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7176 0.0027 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9732 0.0016 -3.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9717 0.0004 3.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5687 0.0022 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5700 0.0025 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 45 1 0 0 0 0
2 26 1 0 0 0 0
2 46 1 0 0 0 0
3 27 1 0 0 0 0
3 47 1 0 0 0 0
4 28 1 0 0 0 0
4 48 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
10 16 2 0 0 0 0
11 21 2 0 0 0 0
11 23 1 0 0 0 0
12 22 2 0 0 0 0
12 24 1 0 0 0 0
13 17 2 0 0 0 0
13 31 1 0 0 0 0
14 18 2 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 27 1 0 0 0 0
21 39 1 0 0 0 0
22 28 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
29 43 1 0 0 0 0
30 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[10-(3,5-dihydroxyphenyl)anthracen-9-yl]benzene-1,3-diol
4.2 InChl
InChI=1S/C26H18O4/c27-17-9-15(10-18(28)13-17)25-21-5-1-2-6-22(21)26(24-8-4-3-7-23(24)25)16-11-19(29)14-20(30)12-16/h1-14,27-30H
4.3 InChlKey
BTBBWVMITMIXSY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2C4=CC(=CC(=C4)O)O)C5=CC(=CC(=C5)O)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
