3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
6.8513 -0.4496 -1.1594 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.6570 -2.2758 0.2690 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0812 2.2997 0.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2411 1.0530 1.9532 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3401 0.0222 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5530 -1.3275 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2689 0.9759 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1267 0.4439 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6946 -1.7236 -0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4106 0.5798 -0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6233 -0.7700 -1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6824 0.2798 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1972 0.1280 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3381 0.5152 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9080 -0.7202 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7460 1.0545 0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1970 -0.9457 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0351 0.8289 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2606 -0.1712 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8540 -2.8563 1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3652 3.0592 -0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8665 -2.7731 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1392 1.3168 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5122 -1.0783 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1904 -0.3809 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2814 1.0551 1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1147 -1.3609 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5893 1.8394 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3594 -1.7313 -1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8544 1.4402 0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8315 -2.0900 2.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8048 -3.3976 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0419 -3.5652 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3622 2.6499 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9122 3.0788 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2702 4.0840 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 6 1 0 0 0 0
2 20 1 0 0 0 0
3 7 1 0 0 0 0
3 21 1 0 0 0 0
4 8 2 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
8 13 1 0 0 0 0
9 11 2 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 2 3 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-chlorophenyl)-1-(2,6-dimethoxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C17H15ClO3/c1-20-15-4-3-5-16(21-2)17(15)14(19)11-8-12-6-9-13(18)10-7-12/h3-11H,1-2H3
4.3 InChlKey
CFNNDLXZAIHCFK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=CC=C1)OC)C(=O)C=CC2=CC=C(C=C2)Cl
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
