3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
3.0219 1.6936 2.0935 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.2913 0.5043 -0.4200 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.7889 -1.7296 -0.2318 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2639 -2.2042 -1.3117 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6467 -1.0451 0.7105 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6455 -0.3475 -0.2454 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5951 -1.3373 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3268 -0.1372 -0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1808 -1.5578 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5611 -2.3079 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8058 1.2048 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0204 -0.6673 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0999 -0.9024 2.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5343 -3.7769 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0619 2.1130 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0262 1.5879 -1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3752 -0.1998 -0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9863 -0.7724 1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5385 3.4043 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5026 2.8792 -1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6958 0.1628 -1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3069 -0.4098 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7587 3.7875 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6616 0.0578 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5986 -1.6176 2.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2750 0.1193 2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9690 -1.1167 2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4674 -4.1627 -1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4380 -4.1873 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6735 -4.1496 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8193 0.8997 -2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6454 -0.0833 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7475 -1.1416 2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7281 4.1247 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1038 3.1777 -2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9571 0.5305 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0497 -0.4989 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3510 4.7929 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 24 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
4 9 2 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 8 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 11 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
16 31 1 0 0 0 0
17 21 1 0 0 0 0
17 32 1 0 0 0 0
18 22 2 0 0 0 0
18 33 1 0 0 0 0
19 23 1 0 0 0 0
19 34 1 0 0 0 0
20 23 2 0 0 0 0
20 35 1 0 0 0 0
21 24 2 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2-chlorophenyl)-N-(4-chlorophenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide
4.2 InChl
InChI=1S/C18H14Cl2N2O2/c1-11-16(17(21-24-11)14-5-3-4-6-15(14)20)18(23)22(2)13-9-7-12(19)8-10-13/h3-10H,1-2H3
4.3 InChlKey
IGRCWJPBLWGNPX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N(C)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
