3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
-1.1830 2.7694 0.0706 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3017 -2.6786 -0.4202 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4741 4.1340 -0.7744 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6018 -0.3743 0.1319 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5944 -1.6144 -0.1591 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7815 -1.1516 -0.1655 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3984 -1.8155 2.2323 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9623 0.8793 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7087 1.7108 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8605 -1.5613 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6109 -1.4529 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0668 -0.4356 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3032 -1.6799 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2679 -1.1303 -1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6945 -1.5812 1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3727 -1.2570 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6594 -1.0318 -1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0192 3.0258 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6905 0.7352 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0802 0.6875 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9462 -1.6222 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7277 -0.5099 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9535 3.9224 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5630 -1.4400 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2464 3.4721 1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0068 0.6783 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4585 1.4405 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6583 1.9489 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1117 1.1824 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7685 -1.9331 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7209 -0.9635 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1543 -0.7706 -2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2517 1.7010 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2603 -1.1259 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6590 1.5827 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8852 -2.0531 3.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4073 -1.8053 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4026 -2.5799 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8099 -0.5700 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3840 4.5402 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1735 4.5052 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4451 -0.6678 -2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6241 -1.4673 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3064 -2.4155 -1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8180 2.8365 0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8622 4.3301 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0421 2.8722 1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 23 1 0 0 0 0
2 10 2 0 0 0 0
3 18 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 12 1 0 0 0 0
5 21 2 0 0 0 0
6 16 1 0 0 0 0
6 24 1 0 0 0 0
6 34 1 0 0 0 0
7 15 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 18 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 19 2 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 17 2 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate
4.2 InChl
InChI=1S/C18H22N4O3/c1-3-25-17(23)9-11-22(16-6-4-5-10-21-16)18(24)13-7-8-15(20-2)14(19)12-13/h4-8,10,12,20H,3,9,11,19H2,1-2H3
4.3 InChlKey
PCPATNZTKBOKOY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC(=C(C=C2)NC)N
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
