3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 0 0 0 0 0 0999 V2000
-2.6921 1.9789 1.7057 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0151 -1.8836 -2.0156 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7837 -2.6712 0.0265 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8447 1.3946 -0.4043 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1195 1.1587 -2.6621 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3647 -1.5804 1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1466 -2.1022 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4288 -0.4783 1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0504 -3.1598 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0639 0.7044 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7947 1.4326 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1448 -2.0635 -0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4183 -1.6368 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5453 1.9552 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2982 1.8395 -1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5843 -1.5545 -0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4481 -1.3189 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1124 2.6323 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8097 -0.8368 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7799 -1.1545 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6437 -0.9190 1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5748 2.4007 -1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1641 3.1938 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0076 3.0779 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0885 -0.4092 1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6866 -2.4045 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4296 -1.1939 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0819 -2.5277 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8602 -1.2937 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5511 -0.1357 2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3946 -0.8880 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9432 -3.5091 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -4.0240 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8690 1.4480 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0485 0.4229 -0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5634 -2.8434 1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1001 0.9117 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5819 -1.8005 -1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5570 -1.3366 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6971 2.7647 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6814 -1.0927 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6526 -0.6643 2.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2432 2.3166 -2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5035 3.7197 1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0021 3.5134 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1958 0.6780 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1208 -0.7007 2.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9496 -0.8780 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5168 1.0814 -3.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0244 0.7171 -2.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
3 36 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
4 37 1 0 0 0 0
5 15 1 0 0 0 0
5 49 1 0 0 0 0
5 50 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
12 13 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
15 22 2 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 23 1 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 25 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
23 24 2 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[6-(2-aminoanilino)-6-oxohexyl]-4-methylbenzamide
4.2 InChl
InChI=1S/C20H25N3O2/c1-15-10-12-16(13-11-15)20(25)22-14-6-2-3-9-19(24)23-18-8-5-4-7-17(18)21/h4-5,7-8,10-13H,2-3,6,9,14,21H2,1H3,(H,22,25)(H,23,24)
4.3 InChlKey
VOPDXHFYDJAYNS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)NCCCCCC(=O)NC2=CC=CC=C2N
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
