3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-3.2894 0.2947 -2.6582 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.1439 -0.3316 2.7642 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.1805 -1.8745 -0.4407 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4993 2.0717 0.2763 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8800 0.3628 -0.2286 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7412 2.4157 0.0575 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9285 0.3491 0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4779 -1.4338 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0126 -2.4743 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4485 -1.0449 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0466 -1.0121 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6814 1.0730 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5015 0.3469 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3059 1.0438 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3266 2.4258 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5591 3.0587 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2189 0.8749 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3076 -0.0975 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8594 -0.4225 -1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7951 -0.6992 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8989 -1.3494 -1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8346 -1.6261 1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3862 -1.9514 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8515 -1.4671 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3579 -2.8742 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7309 -3.1851 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4589 -0.7947 0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0915 -0.4970 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7154 0.9427 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4229 -0.7220 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5447 3.0525 0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8528 -0.6591 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6308 4.1353 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3401 -1.6142 -2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2262 -2.1046 2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1953 -2.6732 -0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
3 11 2 0 0 0 0
4 17 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 29 1 0 0 0 0
6 12 2 0 0 0 0
6 16 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 23 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-dichloro-N-[2-(cyclopropanecarbonylamino)pyridin-4-yl]benzamide
4.2 InChl
InChI=1S/C16H13Cl2N3O2/c17-11-2-1-3-12(18)14(11)16(23)20-10-6-7-19-13(8-10)21-15(22)9-4-5-9/h1-3,6-9H,4-5H2,(H2,19,20,21,22,23)
4.3 InChlKey
IAFNAEGXTKTGHN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1C(=O)NC2=NC=CC(=C2)NC(=O)C3=C(C=CC=C3Cl)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
