3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-6.2772 -2.3878 -0.0392 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8318 1.2882 -1.8754 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8606 0.4593 0.0256 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5398 1.1166 0.3550 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0178 -4.4016 -0.1641 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6507 1.8555 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4141 2.4064 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1095 -0.1486 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0766 -1.6383 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7006 2.6857 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2275 3.7876 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7029 1.5664 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5139 4.0669 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2774 4.6179 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6765 0.2765 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4313 -2.1883 -1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6929 -2.4530 1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0659 -0.1969 -0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3717 -0.0525 1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3856 -3.5679 -1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6801 -3.8210 1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1847 -1.0246 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4907 -0.8802 1.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8972 -1.3663 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3787 0.0692 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9190 0.2549 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0803 -0.1256 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6798 2.3049 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7314 4.2293 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3308 4.7140 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1321 5.6934 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3099 1.4227 1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7335 -1.5735 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4086 -2.0486 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5688 0.0209 -1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0632 0.3206 2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6517 -4.0543 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3874 -4.5076 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4909 -1.3969 -2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0361 -1.1382 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 12 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 27 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
4 32 1 0 0 0 0
5 20 2 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 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 25 1 0 0 0 0
8 26 1 0 0 0 0
9 16 2 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
13 14 2 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
17 21 2 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
19 23 2 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-chlorophenyl)-2-(pyridin-4-ylmethylamino)benzamide
4.2 InChl
InChI=1S/C19H16ClN3O/c20-15-5-7-16(8-6-15)23-19(24)17-3-1-2-4-18(17)22-13-14-9-11-21-12-10-14/h1-12,22H,13H2,(H,23,24)
4.3 InChlKey
GGPZCOONYBPZEW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)Cl)NCC3=CC=NC=C3
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
