3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
-6.0766 0.9063 0.7753 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1894 2.2339 -0.2462 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8444 1.6276 -0.4507 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7215 0.4157 -0.0315 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1155 0.0614 -0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4484 1.0217 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9601 0.8401 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2934 0.2430 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1209 0.1351 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4660 -0.5969 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3500 2.3977 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0586 2.2162 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9853 1.0212 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1090 -2.0652 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0200 -1.2152 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4476 0.4819 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0965 2.9949 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3108 0.6356 0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7362 -0.3403 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2990 -1.5647 0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1374 -1.8799 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3998 -0.2143 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0011 -3.5091 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6777 -1.3665 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0791 -2.9061 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3491 -2.6496 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3967 1.0754 1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3710 -0.8303 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6700 -0.5799 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9401 -0.9215 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1962 3.0662 -0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9902 2.7522 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1236 -1.6334 -0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0198 4.0665 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4097 1.6830 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1546 -2.2158 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1741 -2.1162 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3257 0.1748 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4655 -4.0514 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4662 -3.6365 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9881 -3.9676 -0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6828 -1.2435 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8267 -3.9032 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0820 -3.4491 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1553 0.8926 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5608 0.4746 2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4940 2.1248 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 27 1 0 0 0 0
2 13 2 0 0 0 0
3 16 2 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 29 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 30 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 18 2 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 21 2 0 0 0 0
11 17 2 0 0 0 0
11 31 1 0 0 0 0
12 17 1 0 0 0 0
12 32 1 0 0 0 0
14 15 2 0 0 0 0
14 20 1 0 0 0 0
14 23 1 0 0 0 0
15 33 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
19 24 2 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 25 1 0 0 0 0
21 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 26 1 0 0 0 0
24 42 1 0 0 0 0
25 26 2 0 0 0 0
25 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
4. 国际命名与标识
4.1 IUPAC Name
2-methoxy-N-[3-[(3-methylbenzoyl)amino]phenyl]benzamide
4.2 InChl
InChI=1S/C22H20N2O3/c1-15-7-5-8-16(13-15)21(25)23-17-9-6-10-18(14-17)24-22(26)19-11-3-4-12-20(19)27-2/h3-14H,1-2H3,(H,23,25)(H,24,26)
4.3 InChlKey
UTAJHKSGYJSZBR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)C(=O)NC2=CC(=CC=C2)NC(=O)C3=CC=CC=C3OC
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
