3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
3.3571 -1.2235 -2.5405 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.6268 -1.2911 2.6616 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.3608 -0.2489 2.2470 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.4225 2.0336 0.4132 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7006 0.6261 0.4429 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7371 0.0903 -1.4550 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6949 0.6728 0.4849 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6905 3.6041 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1443 2.2132 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5534 0.9958 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5641 0.0779 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1788 0.7312 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4859 4.4150 -1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6930 4.3829 1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4828 -1.3631 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8231 -2.0442 -1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0620 -2.0741 1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0052 0.3215 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7426 -3.4361 -1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9814 -3.4660 1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3219 -4.1468 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9209 0.2027 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4084 0.1326 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2517 -0.1079 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7391 -0.1779 -1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6607 -0.2981 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0407 -0.6222 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6477 3.5946 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1421 1.5485 -1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1858 -0.2078 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5377 4.5159 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0641 5.4186 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4529 3.9149 -2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0898 3.8592 1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 5.3866 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7092 4.4827 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0045 -3.9831 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6556 -4.0362 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2594 -5.2306 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5900 0.3528 2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7536 0.2144 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0445 -0.3237 -2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4635 -1.5154 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
3 24 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
6 27 2 0 0 0 0
7 11 2 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 28 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
11 15 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
26 27 1 0 0 0 0
27 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzaldehyde
4.2 InChl
InChI=1S/C20H16Cl3NO3/c1-11(2)20-14(10-26-13-7-6-12(9-25)17(23)8-13)19(24-27-20)18-15(21)4-3-5-16(18)22/h3-9,11H,10H2,1-2H3
4.3 InChlKey
OHOTZYGKYWARCT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)COC3=CC(=C(C=C3)C=O)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
