3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-1.3147 2.4619 -0.7096 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0446 -0.7334 1.3613 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1653 -0.5603 -0.6979 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9798 -1.4068 -0.5986 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0050 1.4349 0.1261 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4061 -0.0156 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4616 -0.8683 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2262 -1.8261 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2009 -0.6821 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5920 1.3664 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7031 -0.3389 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0837 -0.8811 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2945 -2.3534 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8335 1.8959 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8891 1.0432 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2295 0.1515 1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0609 -0.4731 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1458 1.1909 1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9401 0.5943 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6227 -2.6528 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0411 -2.2163 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8987 -0.3869 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8780 -1.4869 -1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5362 -0.9882 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9349 -2.6876 -1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5865 -2.6690 0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2405 -2.8726 0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9954 2.9705 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8556 1.4555 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5708 0.0082 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0565 -1.1110 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2153 1.8761 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6375 0.8082 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 12 2 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
3 22 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 23 1 0 0 0 0
5 18 2 0 0 0 0
5 19 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 16 2 0 0 0 0
9 17 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
11 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-chloro-6-methylphenyl)-3-(pyridin-4-ylmethyl)urea
4.2 InChl
InChI=1S/C14H14ClN3O/c1-10-3-2-4-12(15)13(10)18-14(19)17-9-11-5-7-16-8-6-11/h2-8H,9H2,1H3,(H2,17,18,19)
4.3 InChlKey
TXHLIIZKFKXDKR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)Cl)NC(=O)NCC2=CC=NC=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
