3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 0 0 0 0 0 0999 V2000
-3.6499 -2.7846 -0.0768 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.4983 -0.1302 -0.1857 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7295 2.5499 0.7373 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4382 1.3465 -0.3078 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3848 0.3103 0.2095 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5924 -0.7712 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8925 0.0971 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1022 -2.0912 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8472 -2.9083 0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1369 1.4864 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3789 2.4721 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0239 0.1883 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5919 -1.0731 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7990 1.3341 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9786 -1.1925 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1856 1.2148 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7754 -0.0484 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9143 -0.9809 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4381 -0.2170 0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0757 -0.4512 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5947 0.3206 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7722 -1.8908 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2590 -2.6761 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1963 -3.1500 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2008 -3.8478 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7164 -2.3616 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2974 2.1986 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9506 3.3630 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6001 2.6883 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8778 -0.5764 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9645 -1.9606 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4006 2.3399 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7917 2.1165 -0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 17 1 0 0 0 0
3 10 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 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 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-butyl-3-(3,4-dichlorophenyl)-1-methylurea
4.2 InChl
InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)
4.3 InChlKey
CCGPUGMWYLICGL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCN(C)C(=O)NC1=CC(=C(C=C1)Cl)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
