3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
3.3616 -5.9017 -0.1853 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.1720 0.2280 -0.0889 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7986 -1.9552 1.7350 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6342 3.5697 -0.4564 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7094 1.2879 0.0851 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7113 -1.6913 -0.3273 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1003 -2.8390 -1.3578 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7553 2.4067 0.2705 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0960 1.0008 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5717 -0.2823 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9414 -0.5421 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9900 2.0241 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8354 0.4811 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3596 1.7643 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6643 -1.3735 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0636 2.5084 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3878 2.4874 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0828 3.6484 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0847 1.3056 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2750 -2.7076 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4748 3.6273 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4766 1.2846 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1716 2.4454 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3298 -3.5097 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0291 1.3200 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2937 -4.5110 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1610 -4.6774 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0243 -3.8231 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5972 2.4240 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3208 -1.5402 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7065 3.0423 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1345 0.5008 0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9992 2.6037 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7089 -1.1428 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5587 4.5783 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5924 0.3881 -0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0026 4.5399 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0067 0.3580 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3047 -3.4422 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9752 2.1148 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8368 1.6919 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0558 0.9396 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3594 -5.1550 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6706 -3.9012 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 13 1 0 0 0 0
2 25 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
5 32 1 0 0 0 0
6 15 1 0 0 0 0
6 20 1 0 0 0 0
6 34 1 0 0 0 0
7 20 2 0 0 0 0
7 28 1 0 0 0 0
8 29 3 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
11 30 1 0 0 0 0
12 14 2 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
14 33 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
19 22 2 0 0 0 0
19 36 1 0 0 0 0
20 24 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
23 29 1 0 0 0 0
24 26 2 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 27 1 0 0 0 0
26 43 1 0 0 0 0
27 28 2 0 0 0 0
28 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(5-chloropyridin-2-yl)-2-[(4-cyanobenzoyl)amino]-5-methoxybenzamide
4.2 InChl
InChI=1S/C21H15ClN4O3/c1-29-16-7-8-18(25-20(27)14-4-2-13(11-23)3-5-14)17(10-16)21(28)26-19-9-6-15(22)12-24-19/h2-10,12H,1H3,(H,25,27)(H,24,26,28)
4.3 InChlKey
LXFSCSJMDZZGDN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)NC(=O)C2=CC=C(C=C2)C#N)C(=O)NC3=NC=C(C=C3)Cl
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
