3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-5.6652 1.7371 -0.5897 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1663 2.1820 -1.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6069 -1.5176 -1.7355 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6488 -2.3189 0.6118 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5092 0.0819 -0.0311 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0327 1.9111 1.0285 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4132 2.0528 1.0029 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4712 2.9474 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9003 0.6141 1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1192 2.3017 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6007 0.8888 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1415 2.0570 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1140 -1.0805 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0137 -1.8630 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3279 1.8694 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6969 -1.5950 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2849 -2.8756 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3487 -2.3394 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2391 -3.6204 1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0776 -3.3521 0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3229 1.7176 1.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6741 1.9800 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7106 -2.0620 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6642 1.6769 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0154 1.9390 -1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0104 1.7875 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3013 -1.5813 -1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6914 -1.5400 -1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8514 -1.9985 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1981 2.4807 1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2579 3.1533 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0429 3.9172 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6825 0.5909 1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0885 -0.0235 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9705 2.9136 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4248 2.2799 -1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0108 0.4322 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4013 0.9073 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1936 1.8132 2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4987 -0.8012 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3072 -3.0927 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4507 -4.4098 2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8722 -3.9529 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0667 1.6291 2.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9606 2.0966 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4288 1.5571 1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2717 2.0249 -2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8017 -1.2959 -2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4784 -1.2192 -1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7093 -2.1483 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 23 1 0 0 0 0
4 29 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 30 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 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 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
13 14 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 18 2 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 20 2 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 24 1 0 0 0 0
21 44 1 0 0 0 0
22 25 2 0 0 0 0
22 45 1 0 0 0 0
23 27 2 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
27 28 1 0 0 0 0
27 48 1 0 0 0 0
28 29 2 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-chlorophenyl)-1-[3-(furan-2-yl)benzoyl]piperidine-3-carboxamide
4.2 InChl
InChI=1S/C23H21ClN2O3/c24-19-8-10-20(11-9-19)25-22(27)18-6-2-12-26(15-18)23(28)17-5-1-4-16(14-17)21-7-3-13-29-21/h1,3-5,7-11,13-14,18H,2,6,12,15H2,(H,25,27)
4.3 InChlKey
HERLZBNILRVHQN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CN(C1)C(=O)C2=CC=CC(=C2)C3=CC=CO3)C(=O)NC4=CC=C(C=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
