3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
-5.2323 1.4514 -2.5070 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.3518 -3.0450 0.1749 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8333 -1.3760 0.7898 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7067 2.2581 0.0890 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0450 2.3435 0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7113 0.6433 -0.2490 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4148 -1.4942 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7685 -0.9073 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7900 -0.6267 1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2201 0.9810 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5422 -0.8800 0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3406 0.1704 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9176 0.4791 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8765 -1.7443 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2897 0.5966 0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0669 -2.7184 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1746 -1.2203 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2263 -2.5503 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1658 -3.2339 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4271 1.0715 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9518 0.4705 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0924 1.8591 1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4169 1.6069 -0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5573 2.9955 0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2199 2.8695 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3151 -0.3724 2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6502 -1.2611 1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3665 0.0207 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0842 1.1679 0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7729 -2.8248 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8124 -3.2210 -1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0265 -1.8847 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4283 -4.1426 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1789 3.1152 0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1160 -0.5111 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5776 1.9727 2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4034 3.9785 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5765 3.7639 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9621 -0.3355 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4934 1.2905 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 18 2 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 34 1 0 0 0 0
5 20 2 0 0 0 0
6 20 1 0 0 0 0
6 39 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
7 16 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 28 1 0 0 0 0
12 17 1 0 0 0 0
12 20 1 0 0 0 0
13 29 1 0 0 0 0
14 17 2 0 0 0 0
14 30 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 19 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
19 33 1 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(3-amino-1H-indazol-6-yl)-1-[(3-chlorophenyl)methyl]pyridin-2-one
4.2 InChl
InChI=1S/C19H15ClN4O/c20-15-3-1-2-12(8-15)10-24-11-14(5-7-18(24)25)13-4-6-16-17(9-13)22-23-19(16)21/h1-9,11H,10H2,(H3,21,22,23)
4.3 InChlKey
YQVUADHJKWJHAF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)Cl)CN2C=C(C=CC2=O)C3=CC4=C(C=C3)C(=NN4)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
