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
-0.1252 0.0612 1.0632 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9992 -1.5176 -0.3793 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2251 -1.0257 -0.5199 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3691 -1.4446 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9720 -0.0448 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3452 -1.8273 1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1973 -2.4830 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9129 0.3822 0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5451 0.7226 -1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0300 -0.7430 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4609 1.6548 0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0930 1.9952 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0510 2.4612 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5011 -0.4590 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5739 -0.8724 -1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6519 0.4980 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0005 0.6507 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8323 -0.3138 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9104 1.0567 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3458 1.2486 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7211 -2.7169 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9472 -1.0410 2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3404 -2.0945 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7894 -3.4927 -0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2004 -2.2655 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2410 -2.4973 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7866 -2.1476 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2806 -0.2176 1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8198 0.3770 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2114 2.0159 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7783 2.6213 -2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1810 -1.7218 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4795 3.4510 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4537 -1.6232 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8597 0.8633 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6742 -0.6395 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0307 1.8063 1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2616 2.2818 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8889 0.6641 1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9369 1.2735 -0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 27 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 12 2 0 0 0 0
9 29 1 0 0 0 0
11 13 2 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
13 33 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
16 19 2 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea
4.2 InChl
InChI=1S/C17H20N2O/c1-13-9-11-15(12-10-13)18-16(20)19-17(2,3)14-7-5-4-6-8-14/h4-12H,1-3H3,(H2,18,19,20)
4.3 InChlKey
NNYRZQHKCHEXSD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)NC(=O)NC(C)(C)C2=CC=CC=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
