3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
0.2398 0.7154 -2.6992 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3658 -1.2419 2.3949 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.1031 0.7388 -0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0125 -1.3716 -1.6564 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5641 -3.0086 -0.1905 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5943 -0.3099 -0.2018 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2502 -0.6251 0.1926 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1683 -1.7561 0.3007 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6057 -0.1576 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0400 -0.1055 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1800 -0.2583 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9369 0.2509 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8817 -0.6166 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7825 1.0361 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0046 -1.1081 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5441 0.2005 -1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4888 -0.6669 1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5906 0.6219 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9419 0.3113 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4558 2.4499 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7885 -2.5488 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2134 1.8720 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9159 1.2509 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1875 2.8117 0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5387 2.5011 0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3691 -0.9857 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4980 0.6027 -2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4010 -0.9320 1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9297 -1.2029 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5701 2.7501 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2803 3.1033 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2590 2.6242 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4704 -2.7364 1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7010 -3.1267 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0159 -2.9350 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1692 2.1432 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9733 1.0273 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8941 3.7854 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2970 3.2332 1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5508 -1.4724 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8818 -3.5730 0.2107 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 7 1 0 0 0 0
3 14 1 0 0 0 0
4 26 2 0 0 0 0
5 8 1 0 0 0 0
5 41 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
6 29 1 0 0 0 0
7 15 2 0 0 0 0
8 26 1 0 0 0 0
8 40 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
13 17 2 0 0 0 0
13 28 1 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
19 26 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
22 36 1 0 0 0 0
23 25 1 0 0 0 0
23 37 1 0 0 0 0
24 25 2 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2,6-dichloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]-N-hydroxybenzamide
4.2 InChl
InChI=1S/C18H15Cl2N3O3/c1-9-16(10(2)26-23-9)11-7-13(19)17(14(20)8-11)21-15-6-4-3-5-12(15)18(24)22-25/h3-8,21,25H,1-2H3,(H,22,24)
4.3 InChlKey
ILHNIWOZZKIBNW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C)C2=CC(=C(C(=C2)Cl)NC3=CC=CC=C3C(=O)NO)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
