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
3.2026 2.4254 0.5587 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2640 1.7549 -0.4846 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6680 0.1934 0.0491 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3775 0.4660 0.0693 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2482 -1.5386 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9096 -0.4332 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2998 -2.0902 -1.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0037 1.9442 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4918 -2.1496 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8125 0.0622 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3819 1.5527 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3451 1.3953 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3853 -3.1610 -1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0255 1.0167 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3957 -1.6548 0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0559 -0.5489 1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7111 3.2481 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6400 2.6972 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6108 3.6246 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7472 0.6837 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6044 -0.4722 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9336 -0.2952 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0968 -1.7583 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7551 -1.4044 0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9185 -2.8675 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2477 -2.6906 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7100 -1.3008 -2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8725 -2.5366 -2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9599 -0.3595 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7697 -3.0137 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5731 0.8958 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1677 0.0034 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9634 -3.9977 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7201 -3.5542 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7643 -2.7584 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3629 -2.1321 0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7566 -0.1696 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4975 3.9857 -0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6287 3.0779 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8370 4.6401 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0706 -0.4437 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3477 0.6980 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0818 -1.9467 -0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7899 -1.2669 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5265 -3.8691 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8879 -3.5542 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 20 2 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
3 29 1 0 0 0 0
4 12 1 0 0 0 0
4 20 1 0 0 0 0
4 41 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 10 2 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
8 17 1 0 0 0 0
9 15 1 0 0 0 0
9 30 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 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-benzamido-N-(2-ethylphenyl)benzamide
4.2 InChl
InChI=1S/C22H20N2O2/c1-2-16-9-6-7-14-20(16)24-22(26)18-12-8-13-19(15-18)23-21(25)17-10-4-3-5-11-17/h3-15H,2H2,1H3,(H,23,25)(H,24,26)
4.3 InChlKey
MRIKKSSTVCDDDZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC=CC=C1NC(=O)C2=CC(=CC=C2)NC(=O)C3=CC=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
