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
-6.2561 0.3894 0.1033 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.3191 -2.3433 -0.9415 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4360 -0.5877 0.4062 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8194 -0.9937 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3278 -0.9508 -1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0037 -2.3837 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7748 -1.4265 -1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4516 -2.8561 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9570 -2.8106 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1513 0.6134 1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5406 -1.3345 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8391 1.8275 0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9467 -0.9105 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1209 2.1626 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1965 2.6204 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4670 -0.0130 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7588 -1.4057 0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7600 3.2906 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8357 3.7484 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1175 4.0835 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7996 0.3894 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0915 -1.0033 0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6119 -0.1058 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4408 -0.3317 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2583 0.0712 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7279 -1.5719 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3724 -3.1381 0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7033 -2.3646 2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4298 -0.7103 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0849 -1.4467 -2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5357 -3.8773 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0879 -2.2224 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0161 -3.0902 -0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4144 -3.5512 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9209 0.8090 1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4903 0.4171 2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6273 1.5846 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8036 2.3780 -0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8439 0.3751 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3626 -2.1050 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7545 3.5566 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3346 4.3668 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6142 4.9631 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1916 1.0887 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7127 -1.3973 1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 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 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
15 19 2 0 0 0 0
15 38 1 0 0 0 0
16 21 1 0 0 0 0
16 39 1 0 0 0 0
17 22 2 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-benzyl-4-chloro-N-cyclohexylbenzamide
4.2 InChl
InChI=1S/C20H22ClNO/c21-18-13-11-17(12-14-18)20(23)22(19-9-5-2-6-10-19)15-16-7-3-1-4-8-16/h1,3-4,7-8,11-14,19H,2,5-6,9-10,15H2
4.3 InChlKey
XDFKWGIBQMHSOH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)N(CC2=CC=CC=C2)C(=O)C3=CC=C(C=C3)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
