3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-3.6637 -3.3163 1.6217 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0721 0.0856 0.8298 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1872 2.9715 1.6387 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3087 1.1571 1.2776 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3825 1.3270 -0.1464 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2751 1.2849 0.6201 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7198 3.0845 -2.0921 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0064 -1.8185 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3114 -0.5766 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0884 -1.6735 -2.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2074 -3.0920 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4472 -2.0268 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1095 -0.0750 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1409 1.0402 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0994 1.9985 0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2401 1.9243 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2914 0.2570 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0555 -0.8698 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4391 0.3108 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9586 -1.9327 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3422 -0.7521 -0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1020 -1.8738 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5086 2.5659 -1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5804 -2.5395 -2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0910 -1.5870 -2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6527 -0.7768 -2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1857 -3.0441 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6801 -3.9885 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1335 -3.2231 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9099 -2.9127 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0827 -1.1652 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4645 -2.1609 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3110 -0.4231 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6621 2.1653 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1701 -0.9367 1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6386 1.1786 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2324 -0.7063 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8147 -2.6944 -0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
3 15 2 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
5 34 1 0 0 0 0
6 16 2 0 0 0 0
7 23 3 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 23 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide
4.2 InChl
InChI=1S/C16H15ClN4O2/c1-16(2,3)14-8-12(21-23-14)15(22)13(9-18)20-19-11-6-4-5-10(17)7-11/h4-8,19H,1-3H3/b20-13+
4.3 InChlKey
DXEATJQGQHDURZ-DEDYPNTBSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC(=NO1)C(=O)C(=NNC2=CC(=CC=C2)Cl)C#N
4.5 lsomeric SMILES
CC(C)(C)C1=CC(=NO1)C(=O)/C(=N/NC2=CC(=CC=C2)Cl)/C#N
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
