3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 0 0 0 0 0 0999 V2000
-4.8603 1.1925 0.8036 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0985 1.5842 0.4645 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6075 -0.8836 2.5674 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3761 2.5882 -1.0875 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6285 -2.9268 1.0662 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2291 -1.0212 -2.9736 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2453 -3.5017 -1.6850 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0446 -1.2174 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6959 -0.6574 -1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3251 -0.5903 1.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8210 0.5925 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0763 1.2931 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0137 0.6682 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0970 0.6656 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7904 -0.9030 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4407 -1.3580 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9633 -2.2180 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3512 0.3512 1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5889 -1.3094 -1.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5033 -0.7331 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8166 0.0385 -0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2137 -2.3998 -1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5700 0.4073 1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3758 2.3414 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6680 1.2501 2.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8868 3.7084 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9642 -0.1938 3.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5655 3.2321 -2.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3990 1.1676 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6047 -1.3904 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2195 -2.3947 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6219 0.8758 2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0373 -1.3419 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3933 0.2313 -1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0385 -0.4582 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9024 0.0881 2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1355 1.8194 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4768 2.4954 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2479 2.1375 2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2345 0.6782 3.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3568 1.6073 1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1417 4.2364 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7882 3.6174 0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1205 4.3139 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2925 -0.5496 4.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9834 -0.4377 4.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8008 0.8854 3.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9458 4.2529 -2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5239 3.3164 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6579 2.7508 -3.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 23 1 0 0 0 0
2 14 1 0 0 0 0
2 24 1 0 0 0 0
3 10 1 0 0 0 0
3 27 1 0 0 0 0
4 12 1 0 0 0 0
4 28 1 0 0 0 0
5 17 2 0 0 0 0
6 19 2 0 0 0 0
7 22 2 0 0 0 0
8 10 2 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 13 2 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
10 18 1 0 0 0 0
11 12 2 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
14 21 1 0 0 0 0
15 21 2 0 0 0 0
15 30 1 0 0 0 0
16 20 2 0 0 0 0
16 31 1 0 0 0 0
17 22 1 0 0 0 0
18 32 1 0 0 0 0
19 22 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
23 25 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
24 26 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
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-ethoxy-2-methoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)propane-1,2,3-trione
4.2 InChl
InChI=1S/C21H22O7/c1-5-27-14-8-9-15(17(12-14)25-3)20(23)21(24)19(22)13-7-10-16(28-6-2)18(11-13)26-4/h7-12H,5-6H2,1-4H3
4.3 InChlKey
RYFNMCMTWJYYSY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC(=C(C=C1)C(=O)C(=O)C(=O)C2=CC(=C(C=C2)OCC)OC)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
