3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
1.7290 -5.2252 1.3503 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4844 2.4540 0.3917 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9658 1.0724 -0.7705 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3774 0.7483 -0.9144 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1534 1.7410 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2879 1.7546 1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1766 3.2215 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3303 2.8355 1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0465 3.8960 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1633 -0.0701 -1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3306 1.4929 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3053 -1.3634 -0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5652 -1.7867 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1741 -2.1139 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6461 0.4858 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6966 -2.9846 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3055 -3.3118 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5669 -3.7473 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5602 -0.2797 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9422 1.0015 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8093 -0.5378 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1913 0.7434 1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1249 -0.0262 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0451 1.2636 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6146 0.7847 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3692 2.0178 1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1934 3.6995 -0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5994 3.3621 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3356 2.4237 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2859 3.2417 2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5106 4.7454 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9784 4.2817 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0658 0.1113 -2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3793 -0.1541 -2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2493 0.3214 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4532 -1.2034 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8122 -1.8152 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6858 -3.3115 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5829 -3.8993 0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3244 -0.6834 -2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 1.5812 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5360 -1.1376 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4357 1.1361 2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0969 -0.2284 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 11 2 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
4 35 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
14 17 2 0 0 0 0
14 37 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(4-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea
4.2 InChl
InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)
4.3 InChlKey
OGYFATSSENRIKG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3
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
