3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-1.6479 2.0561 -1.4086 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3032 -2.3071 1.7695 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.5564 0.0010 -0.5907 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7647 -0.1562 0.3880 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0183 0.4082 -1.9181 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8876 0.8905 0.3719 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7515 -1.1488 -0.4714 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3538 -3.2784 -0.8692 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9947 2.3354 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2263 0.4295 1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3893 2.8491 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2810 0.5827 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1743 0.1019 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5042 4.3620 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1157 -0.1184 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5701 -1.5462 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7000 -2.2349 -1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6525 0.8700 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9434 -1.0702 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9004 -2.8555 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0273 0.9070 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3182 -1.0333 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8601 -0.0448 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7568 2.6115 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2524 2.8294 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6334 0.9781 2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4357 -0.6328 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1270 2.3791 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6545 2.5515 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7342 0.2050 2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5629 1.6365 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8084 4.8623 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5190 4.6868 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2827 4.6899 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8444 -0.8802 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1527 -2.2035 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5187 -3.5063 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4514 1.6769 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9690 -1.7750 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
3 23 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 13 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 17 2 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 14 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
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
4.2 InChl
InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
4.3 InChlKey
TVLSRXXIMLFWEO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2
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
