3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-0.2255 5.2282 0.2567 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.9199 0.4145 2.1696 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.9360 -2.2393 0.3809 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2123 0.0865 -0.2869 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0552 -0.3414 1.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2581 -1.8946 -0.1065 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7845 -1.1767 -0.3760 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1660 -1.8445 0.9999 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9528 -0.9843 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5223 -1.3648 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8649 -0.0386 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9419 -3.0862 1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1367 1.2023 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7557 -2.0271 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7677 0.0553 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8497 -1.2506 -1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1223 -1.3865 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3916 2.0752 0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1774 1.5294 -1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0064 -3.4769 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4795 0.8284 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5615 -0.4774 -2.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3764 0.5621 -1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6876 3.2753 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4733 2.7293 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7285 3.6023 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9272 -1.2998 1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1666 -3.7252 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8856 -2.8291 1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3421 -3.6911 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1809 -2.8628 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2350 -2.0627 -1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1340 1.8347 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9665 0.8621 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5690 -3.9838 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0771 -3.7067 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5600 -3.9005 -1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1187 1.6422 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4840 -0.6866 -3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9310 1.1637 -2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8978 3.9442 1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2713 2.9687 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 15 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 17 2 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 31 1 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 15 1 0 0 0 0
9 16 2 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 2 0 0 0 0
16 22 1 0 0 0 0
16 32 1 0 0 0 0
18 24 1 0 0 0 0
18 33 1 0 0 0 0
19 25 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 26 2 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-chlorophenyl)ethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
4.2 InChl
InChI=1S/C19H16BrClN2O3/c1-11-17(18(26-23-11)13-7-9-14(20)10-8-13)22-19(24)25-12(2)15-5-3-4-6-16(15)21/h3-10,12H,1-2H3,(H,22,24)
4.3 InChlKey
ZUWQMMFXMFXJEY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NOC(=C1NC(=O)OC(C)C2=CC=CC=C2Cl)C3=CC=C(C=C3)Br
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
