3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
-1.7354 -0.0300 2.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7110 -1.7663 -1.3921 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2939 -1.8498 0.5944 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6396 0.1614 -0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0899 -0.3580 0.4637 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4378 2.5003 1.3672 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5511 -0.6565 1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9383 0.2111 -0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5320 1.1222 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4983 -1.6002 1.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9491 -0.6717 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1351 0.2395 1.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1193 1.1236 1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3510 0.2097 -2.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5211 2.0051 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0787 -1.0490 1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3350 1.0939 -2.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9189 1.9899 -1.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0673 -1.6654 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7216 -2.5557 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6926 -1.2445 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9654 0.6530 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7896 -0.5922 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0594 -2.3484 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0893 -0.9795 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3547 1.7971 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8871 -0.0256 -0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6658 2.2625 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1983 0.4397 -1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5876 1.5837 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6639 -1.8501 2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5978 -2.5549 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4845 -1.3749 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8324 0.2626 2.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5617 1.8157 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9084 -0.4818 -2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9911 2.7140 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6452 1.0826 -3.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6849 2.6780 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7266 -2.6678 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2001 -3.4135 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5664 -3.0449 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3857 0.1604 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0090 0.7013 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6690 -0.9126 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9830 3.1528 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9169 -0.0870 -1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6084 1.9461 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7473 3.3272 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4816 2.1970 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 25 2 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
3 40 1 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
4 44 1 0 0 0 0
5 21 2 0 0 0 0
5 23 1 0 0 0 0
6 26 1 0 0 0 0
6 49 1 0 0 0 0
6 50 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 13 1 0 0 0 0
9 15 2 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 2 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
17 18 2 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 27 2 0 0 0 0
23 43 1 0 0 0 0
24 42 1 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
27 45 1 0 0 0 0
28 30 1 0 0 0 0
28 46 1 0 0 0 0
29 30 2 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2-aminophenyl)-5-[(2-naphthalen-2-ylacetyl)amino]pyridine-2-carboxamide
4.2 InChl
InChI=1S/C24H20N4O2/c25-20-7-3-4-8-21(20)28-24(30)22-12-11-19(15-26-22)27-23(29)14-16-9-10-17-5-1-2-6-18(17)13-16/h1-13,15H,14,25H2,(H,27,29)(H,28,30)
4.3 InChlKey
MOHPPFRGEVZIHW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C=C(C=CC2=C1)CC(=O)NC3=CN=C(C=C3)C(=O)NC4=CC=CC=C4N
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
