3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-1.1622 2.2931 0.3902 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1784 -2.4417 -0.4157 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5722 2.2748 0.3873 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8083 -0.0441 -0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1795 -0.2098 -0.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2059 -0.0710 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5837 -0.0885 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5009 1.1155 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5162 -1.2662 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8939 1.1067 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6577 -0.0635 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8786 -1.2749 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0299 -0.1204 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3523 0.3596 1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3580 -0.4798 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7269 0.0669 -1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7273 -0.3380 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7472 0.3664 1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7529 -0.4731 -1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1215 0.0367 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1218 -0.3683 1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4475 -0.0500 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8189 -0.1809 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4745 3.0626 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4924 -3.2120 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4072 -2.2126 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8275 0.6774 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8376 -0.8029 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1987 0.2381 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1993 -0.4856 2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2827 0.6945 2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2867 -0.7976 -2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6528 0.1843 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6596 -0.5380 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9298 2.9823 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9877 3.9724 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5626 3.3489 -1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1386 2.5094 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5749 -3.5554 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0974 -2.6351 1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0669 -4.0867 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1256 -0.3622 -0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4944 -0.0623 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 24 1 0 0 0 0
2 9 1 0 0 0 0
2 25 1 0 0 0 0
3 10 1 0 0 0 0
3 35 1 0 0 0 0
4 22 1 0 0 0 0
4 42 1 0 0 0 0
5 23 1 0 0 0 0
5 43 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 10 2 0 0 0 0
9 12 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 26 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
15 19 2 0 0 0 0
15 28 1 0 0 0 0
16 20 1 0 0 0 0
16 29 1 0 0 0 0
17 21 2 0 0 0 0
17 30 1 0 0 0 0
18 22 2 0 0 0 0
18 31 1 0 0 0 0
19 22 1 0 0 0 0
19 32 1 0 0 0 0
20 23 2 0 0 0 0
20 33 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,6-bis(4-hydroxyphenyl)-2,4-dimethoxyphenol
4.2 InChl
InChI=1S/C20H18O5/c1-24-17-11-16(12-3-7-14(21)8-4-12)19(23)20(25-2)18(17)13-5-9-15(22)10-6-13/h3-11,21-23H,1-2H3
4.3 InChlKey
OECHAPVPQZVLGG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C(=C1)C2=CC=C(C=C2)O)O)OC)C3=CC=C(C=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
