3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 44 0 1 0 0 0 0 0999 V2000
-3.8060 2.9647 0.3906 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.0034 2.2822 0.0272 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.4048 -0.4183 1.7245 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8411 0.6848 0.3899 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0440 1.6211 2.6120 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4173 -1.2796 0.0165 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0256 -2.5840 -0.1501 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7356 -1.6700 -0.2284 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0969 0.4264 0.1414 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2975 -1.0354 0.4113 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8910 -1.4741 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7513 0.0544 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3360 -2.6785 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7343 -0.5196 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0833 1.1665 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6915 -0.8138 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8611 0.8724 1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8910 0.0764 -1.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0004 -4.0071 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8919 -0.9331 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5502 2.3390 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4668 0.3720 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3600 1.2479 -2.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6865 2.3725 -1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2323 -1.2855 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4219 1.3994 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1695 -0.2502 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7737 1.0692 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0052 -1.8697 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6424 -3.3663 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6439 -0.7906 -2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6041 -4.6700 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8225 -4.4737 -1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0823 -3.9376 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6694 -2.6679 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8044 3.2028 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4749 1.2893 -3.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0502 3.2735 -2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5368 -2.3102 -0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2226 -0.4960 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 28 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 14 2 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 13 1 0 0 0 0
7 30 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
8 35 1 0 0 0 0
9 16 2 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 19 1 0 0 0 0
15 17 1 0 0 0 0
15 21 2 0 0 0 0
18 23 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 24 1 0 0 0 0
21 36 1 0 0 0 0
22 26 1 0 0 0 0
23 24 2 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
25 27 2 0 0 0 0
25 39 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4,5-dichloro-1H-benzimidazol-2-yl)-5-methyl-4-(3-oxo-1H-2-benzofuran-1-yl)-1H-pyrazol-3-one
4.2 InChl
InChI=1S/C19H12Cl2N4O3/c1-8-13(16-9-4-2-3-5-10(9)18(27)28-16)17(26)25(24-8)19-22-12-7-6-11(20)14(21)15(12)23-19/h2-7,16,24H,1H3,(H,22,23)
4.3 InChlKey
IAWZUQAOMURCLV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N(N1)C2=NC3=C(N2)C=CC(=C3Cl)Cl)C4C5=CC=CC=C5C(=O)O4
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
