3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
-1.6683 3.0971 -0.4439 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.7586 0.1099 1.5201 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0959 0.4732 -0.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8544 -2.1694 0.2725 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9743 0.4581 0.0763 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1551 0.4570 -0.0453 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4610 0.1249 -0.0583 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2167 1.2603 1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3131 0.3000 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8235 0.6731 1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9186 -0.3012 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2196 -0.0601 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7569 0.3984 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9262 -0.8773 -0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9421 1.5446 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0963 -0.8414 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4889 -2.3251 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4266 -0.7189 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4499 1.4541 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2955 -0.9317 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0687 0.2161 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2505 -1.0215 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7190 -0.7916 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8930 -0.8818 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7159 -1.6699 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4578 0.4275 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2761 -1.1297 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3093 1.5219 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1577 -0.0489 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6804 1.2523 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7421 1.3309 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1446 2.2739 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8581 -0.3252 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2404 1.3007 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2439 1.3574 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8966 -0.2853 1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0002 -1.3470 -0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4025 -0.2861 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7201 -0.5064 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6788 -1.7494 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9918 -2.9535 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7250 -2.7233 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4094 -2.4341 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9615 -1.2456 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7787 -1.1254 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7199 0.3361 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0550 2.3482 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6986 -1.9243 0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9558 1.0052 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6527 -2.7394 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6616 -2.1355 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9316 2.5281 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2295 -0.2270 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3880 2.0712 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 12 2 0 0 0 0
3 23 1 0 0 0 0
3 26 1 0 0 0 0
4 22 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 49 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 2 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
22 23 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 50 1 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 30 2 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide
4.2 InChl
InChI=1S/C23H24ClN3O3/c1-15(2)23(29)27-11-9-26(10-12-27)19-8-7-17(14-18(19)24)25-22(28)21-13-16-5-3-4-6-20(16)30-21/h3-8,13-15H,9-12H2,1-2H3,(H,25,28)
4.3 InChlKey
SRZCCUYFJZQLGE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(=O)N1CCN(CC1)C2=C(C=C(C=C2)NC(=O)C3=CC4=CC=CC=C4O3)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
