3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
0.9526 -0.9372 -1.8128 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1257 2.3624 -0.3418 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6892 -1.6162 0.3805 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6662 -2.1533 1.3187 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0361 0.3479 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4966 0.2109 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1549 -2.7525 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3890 1.4997 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0578 1.7255 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1823 -0.7870 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6108 -2.3860 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1408 0.9596 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1900 -0.6635 -0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5683 2.1763 -1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8882 1.4846 1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9408 2.3911 -1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2607 1.6992 0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7869 2.1525 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5209 0.8297 1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5700 -0.7934 -0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2297 -1.9624 -1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3531 -2.4669 1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2355 -0.0467 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5798 -1.6306 -1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2469 -1.7422 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9333 2.0986 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0488 -3.5154 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1293 -3.1847 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9215 2.3868 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9089 -1.4183 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6170 1.6322 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6983 -1.2516 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0803 2.3657 -2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4897 1.1303 2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3451 2.7436 -2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8602 1.4931 1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0387 1.4063 1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1270 -1.4748 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6829 -1.8864 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9139 -2.7912 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3099 -0.1487 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0932 -1.2941 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3006 -1.4955 0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9706 2.3096 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8902 1.0458 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6829 2.7694 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 18 1 0 0 0 0
2 26 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 30 1 0 0 0 0
4 22 1 0 0 0 0
4 25 2 0 0 0 0
5 6 1 0 0 0 0
5 8 2 3 0 0 0
5 10 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
11 21 1 0 0 0 0
11 22 2 0 0 0 0
12 19 1 0 0 0 0
12 31 1 0 0 0 0
13 20 2 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
19 23 2 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
21 24 2 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-methoxyphenyl)-2-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
4.2 InChl
InChI=1S/C22H20N2O2/c1-26-20-11-9-17(10-12-20)14-21(19-7-3-2-4-8-19)22(25)24-16-18-6-5-13-23-15-18/h2-15H,16H2,1H3,(H,24,25)
4.3 InChlKey
BKIMVWCAENBXQH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C=C(C2=CC=CC=C2)C(=O)NCC3=CN=CC=C3
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
