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
-5.8549 -4.3185 -0.0475 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.2011 -2.4656 -0.3785 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6045 3.6818 -0.4227 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2291 0.2800 1.9215 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6093 -0.2232 -0.3343 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7323 -0.3086 0.3261 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0307 4.9070 -0.5851 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0561 1.4221 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3025 2.7931 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9929 0.4304 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2944 0.9182 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5243 3.3545 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6277 -1.2056 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0348 -0.8224 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3011 4.6868 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1235 -1.7484 -1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1037 -1.6002 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2173 -2.1626 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1406 0.0098 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2771 5.7868 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1263 -2.7157 -1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1065 -2.5674 1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5058 -2.6706 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4290 -0.4983 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6178 -3.1251 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6116 -1.8385 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0644 1.6001 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4476 2.8999 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3052 0.0194 -1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0307 -1.0163 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 -1.4363 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7620 -1.2200 1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3638 -2.8211 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0359 1.0527 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3624 6.1815 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9745 6.6047 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2714 5.4525 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5153 -3.1416 -2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4807 -2.8781 2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6330 -3.7170 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2817 0.1604 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 26 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
4 10 2 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 29 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 30 1 0 0 0 0
7 15 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 12 2 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 31 1 0 0 0 0
17 22 2 0 0 0 0
17 32 1 0 0 0 0
18 23 1 0 0 0 0
18 33 1 0 0 0 0
19 24 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 25 2 0 0 0 0
21 38 1 0 0 0 0
22 25 1 0 0 0 0
22 39 1 0 0 0 0
23 26 2 0 0 0 0
23 40 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-3-(4-chloroanilino)-N-(4-chlorophenyl)-2-(3-methyl-1,2-oxazol-5-yl)prop-2-enamide
4.2 InChl
InChI=1S/C19H15Cl2N3O2/c1-12-10-18(26-24-12)17(11-22-15-6-2-13(20)3-7-15)19(25)23-16-8-4-14(21)5-9-16/h2-11,22H,1H3,(H,23,25)/b17-11-
4.3 InChlKey
VMAKIACTLSBBIY-BOPFTXTBSA-N
4.4 Canonical SMILES
CC1=NOC(=C1)C(=CNC2=CC=C(C=C2)Cl)C(=O)NC3=CC=C(C=C3)Cl
4.5 lsomeric SMILES
CC1=NOC(=C1)/C(=C/NC2=CC=C(C=C2)Cl)/C(=O)NC3=CC=C(C=C3)Cl
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
