3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-0.6686 -1.4689 0.1447 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4772 3.2205 -0.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0932 -2.1773 0.0524 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4404 -1.6157 -0.8543 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1772 0.1649 -1.1698 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5365 -2.3216 1.1416 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9678 1.3689 0.7465 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7415 0.2954 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5958 0.7891 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4175 -0.3316 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6389 -1.0907 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 0.8692 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8100 -0.2792 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1994 2.0596 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1430 0.0243 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3868 0.9934 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7318 -1.9560 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5980 2.1438 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9963 -1.3633 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2467 2.3486 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8743 1.1502 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6037 -1.4939 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4874 0.5917 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2178 4.4355 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8541 -3.5802 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2768 -2.7768 -0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5382 -3.0186 0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1324 3.0878 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9429 2.8198 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6707 2.7612 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2703 2.6629 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3012 0.9381 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1662 2.1694 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3290 0.4886 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4897 5.2520 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7908 4.5886 0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8370 4.5107 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8322 -4.0729 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3627 -3.8640 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3162 -3.9428 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0792 0.5491 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8781 -2.7301 -1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6635 -3.6823 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9470 -2.7896 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 24 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 41 1 0 0 0 0
6 22 2 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 13 2 0 0 0 0
11 17 2 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
13 16 1 0 0 0 0
13 22 1 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
15 23 1 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,9-dimethoxy-6-methoxycarbonyl-1,7-dimethyldibenzofuran-2-carboxylic acid
4.2 InChl
InChI=1S/C19H18O7/c1-8-6-10(23-3)16-14-9(2)15(18(20)21)11(24-4)7-12(14)26-17(16)13(8)19(22)25-5/h6-7H,1-5H3,(H,20,21)
4.3 InChlKey
IGHSONVVSAGQIS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C2C3=C(C(=C(C=C3OC2=C1C(=O)OC)OC)C(=O)O)C)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
