3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
1.8576 1.6467 1.4504 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.5636 -0.7499 1.5333 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1412 -1.6503 -0.5256 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0614 -1.6348 0.1309 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5619 -1.4115 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8877 0.0825 -0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0730 -2.1742 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2195 -1.9929 -1.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0079 0.4501 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0460 0.9893 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2434 -1.2947 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1982 -1.3817 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3044 1.8082 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3423 2.3475 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4716 2.7568 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1914 -0.4539 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1040 0.9228 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2032 -1.0166 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0428 1.7506 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1420 -0.1887 -1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0618 1.1947 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6567 -3.1901 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8081 -1.6995 1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1619 -2.3025 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0101 -3.0645 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8460 -1.5009 -2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3079 -1.8637 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7701 -2.0823 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6971 -0.2504 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1742 0.6992 -1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2215 -2.1003 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6678 -2.3559 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8801 -1.0248 1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1870 2.1274 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6969 3.0861 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7038 3.8141 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2766 -2.0924 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9943 2.8307 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9350 -0.6214 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7927 1.8391 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 11 2 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 28 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 14 2 0 0 0 0
10 30 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2-chlorophenyl)methyl]-3-(2-phenylpropan-2-yl)urea
4.2 InChl
InChI=1S/C17H19ClN2O/c1-17(2,14-9-4-3-5-10-14)20-16(21)19-12-13-8-6-7-11-15(13)18/h3-11H,12H2,1-2H3,(H2,19,20,21)
4.3 InChlKey
VYNOULHXXDFBLU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC=CC=C1)NC(=O)NCC2=CC=CC=C2Cl
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
