3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
4.2058 -4.1983 0.7118 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.4891 -1.8634 -1.4782 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0122 0.7918 -0.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6277 3.3621 -0.2724 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7446 -0.5858 0.3727 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3935 1.1017 0.2433 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5073 -0.5226 -1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1825 -0.7246 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2038 0.5971 1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0911 -1.7604 -1.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7261 -1.9583 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7191 0.7305 0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9058 -0.3851 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1853 1.9676 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9823 0.9776 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5303 -0.2609 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8099 2.0918 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1306 2.2546 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5775 2.0421 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3525 0.8572 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0599 -0.3844 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5453 2.9170 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7299 2.1428 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3711 -1.5548 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4431 -0.4325 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0587 -2.7611 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1306 -1.6388 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4385 -2.8031 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4431 -0.4889 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9807 0.3743 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7233 0.1654 0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3596 -0.8309 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3734 0.5275 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7211 1.5023 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9702 -1.6852 -2.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5850 -2.6769 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2757 -2.8810 0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8080 -2.0299 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3101 -1.3556 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8203 2.8423 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8967 -1.1369 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4695 3.0845 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9265 0.2417 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4487 3.9753 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7280 2.4949 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2950 -1.5483 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0115 0.4567 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2049 -1.6717 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9876 -3.7358 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 18 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
6 43 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 12 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 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
14 17 2 0 0 0 0
14 40 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
19 22 2 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(3-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]furan-2-carboxamide
4.2 InChl
InChI=1S/C22H21ClN2O3/c23-18-3-1-2-17(14-18)20-8-9-21(28-20)22(26)24-19-6-4-16(5-7-19)15-25-10-12-27-13-11-25/h1-9,14H,10-13,15H2,(H,24,26)
4.3 InChlKey
XQJWTJLJEYIUDZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1CC2=CC=C(C=C2)NC(=O)C3=CC=C(O3)C4=CC(=CC=C4)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
