3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
0.8981 2.5385 0.6454 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6671 -1.3604 0.3224 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7792 -2.5706 0.8222 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6012 -1.5495 -0.4360 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7355 -0.3324 0.0955 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6967 0.5742 -0.2521 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7729 0.5744 0.0505 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1100 0.1786 -0.1269 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1960 0.4129 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7953 -0.0866 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9821 0.3168 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1072 1.8684 -0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 -0.4501 -1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3752 -0.0819 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3147 -1.5366 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1455 1.1982 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5110 -1.1385 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3947 0.3571 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5232 1.4165 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8887 -0.9204 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8035 -0.3600 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2948 -0.6360 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3576 1.5875 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0721 -0.7204 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9952 0.7171 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4878 0.8801 1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1055 2.2810 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6248 2.5038 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5348 1.9637 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2710 -0.4406 -2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9435 -1.4958 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8633 -0.0882 -1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1670 -2.1400 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9198 2.4124 0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4884 -1.7928 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0397 1.5354 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8433 -0.2212 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9238 -0.6128 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0256 -1.6720 -0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4323 1.7911 0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8959 2.2068 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9299 1.8319 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
3 15 2 0 0 0 0
4 21 2 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 10 2 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
7 36 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-3-chlorophenyl]-1,1-dimethylurea
4.2 InChl
InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21)
4.3 InChlKey
DHWRNDJOGMTCPB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=NN(C(=O)O1)C2=C(C=C(C=C2)NC(=O)N(C)C)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
