3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
2.8527 3.2681 0.1010 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.7717 -1.7042 -0.5119 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0896 1.8254 -1.1381 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0595 -0.5692 -0.1766 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7993 0.4681 0.8067 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5289 -0.0503 0.2015 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3021 -1.1279 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7353 -0.2968 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5580 -1.8518 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0356 -0.4150 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5979 -1.3637 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8527 0.2179 1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4365 0.6011 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8865 1.8372 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6273 -0.5342 0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2822 0.8027 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5272 1.9379 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2679 -0.4334 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6995 0.9072 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9360 -0.1824 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6697 0.7174 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5880 -1.2123 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7072 -0.4425 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0552 0.5873 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9736 -1.3424 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6613 -1.6444 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5524 -1.8782 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9013 -0.5059 -1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8295 -1.5703 -2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4524 -2.9374 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1635 1.1799 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3049 -0.5465 2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2586 0.8776 2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6559 0.8154 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0252 -1.5029 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1024 2.9055 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3126 -1.3509 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1066 -0.7294 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2380 1.5391 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0275 -1.9202 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6227 1.2906 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4157 -2.1645 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7392 -1.5947 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5185 -1.5357 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3179 -2.6170 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 11 2 0 0 0 0
3 19 2 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 31 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 2 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 35 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
22 25 2 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-chloro-N-(4-methoxyphenyl)-4-[(2-methyl-3-oxocyclopenten-1-yl)amino]benzamide
4.2 InChl
InChI=1S/C20H19ClN2O3/c1-12-17(9-10-19(12)24)23-18-8-3-13(11-16(18)21)20(25)22-14-4-6-15(26-2)7-5-14/h3-8,11,23H,9-10H2,1-2H3,(H,22,25)
4.3 InChlKey
VZTVTSICPINUNG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(CCC1=O)NC2=C(C=C(C=C2)C(=O)NC3=CC=C(C=C3)OC)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
