3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
2.0782 2.5243 -0.1804 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0767 -2.1519 0.9004 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5970 -0.2945 -1.7172 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8322 0.6124 2.3148 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6899 -0.3282 -1.3950 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0676 0.1874 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6436 1.2858 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6430 -1.0684 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4326 -0.1357 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8365 1.1225 -0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8359 -1.2313 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7998 0.3614 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9671 0.1411 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4755 0.1889 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6628 0.3050 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0998 0.2562 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0854 -0.1315 1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4695 -0.1742 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3510 0.0987 -1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3368 -0.2892 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4681 3.3571 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4659 -2.4223 2.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1521 -1.6082 -1.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7913 -0.6056 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3024 1.9753 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2507 -2.2336 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3885 -0.0526 -0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6788 0.5237 2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2615 0.4869 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0002 -0.2261 2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4497 0.1935 -2.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1631 -0.4999 1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8631 4.2674 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5224 3.6354 0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3004 2.8603 1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3293 -1.5458 2.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5113 -2.7452 2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8392 -3.2335 2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4304 -1.9599 -0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0749 -1.5502 -2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4885 -2.3092 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9756 0.2206 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6658 -1.5629 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6816 -0.6973 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 21 1 0 0 0 0
2 8 1 0 0 0 0
2 22 1 0 0 0 0
3 9 1 0 0 0 0
3 23 1 0 0 0 0
4 12 2 0 0 0 0
5 18 1 0 0 0 0
5 24 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 2 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
17 20 2 0 0 0 0
17 30 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C19H20O5/c1-21-14-8-5-13(6-9-14)7-10-16(20)19-17(23-3)11-15(22-2)12-18(19)24-4/h5-12H,1-4H3/b10-7+
4.3 InChlKey
JQNMAEHFTQBROH-JXMROGBWSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)OC
4.5 lsomeric SMILES
COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2OC)OC)OC
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
