3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-4.0930 3.3102 0.3817 Br 0 0 0 0 0 0 0 0 0 0 0 0
7.1326 1.3762 1.1089 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4377 0.5222 -0.8612 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4463 2.4466 -0.6550 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5595 -2.0800 -0.4418 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4840 -1.3564 0.1332 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5635 -0.9275 -0.2610 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2436 -0.3362 -1.1446 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5325 0.2403 -0.0861 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6952 -2.0676 -0.4340 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3073 -2.6751 0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6552 -1.6629 -1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8590 -1.8032 1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7119 -0.7330 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9598 -1.0201 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4360 -0.4970 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6758 0.1306 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2004 0.5251 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4515 0.2710 -1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9068 0.5712 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5231 1.1992 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3206 1.8792 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8253 -0.4563 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6848 2.1674 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1895 -0.1679 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6191 1.1438 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2058 -2.7978 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1214 -2.6996 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0460 -3.7028 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5636 -0.8066 -1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1006 -2.5036 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5301 -2.4018 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4954 -0.9428 1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1428 -0.0268 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0536 -0.7832 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2185 0.3065 2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8925 1.0214 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8090 0.5560 -2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5883 -1.4966 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0393 3.1834 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9186 -0.9638 -0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6813 1.3681 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
4 21 1 0 0 0 0
5 15 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 14 2 0 0 0 0
8 19 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
25 26 2 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-bromophenyl)-3-[(3R)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]urea
4.2 InChl
InChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/t12-/m1/s1
4.3 InChlKey
JYILLRHXRVTRSH-GFCCVEGCSA-N
4.4 Canonical SMILES
C1CN(CC1NC(=O)NC2=CC=CC=C2Br)C3=NC=C(C=C3)C(F)(F)F
4.5 lsomeric SMILES
C1CN(C[C@@H]1NC(=O)NC2=CC=CC=C2Br)C3=NC=C(C=C3)C(F)(F)F
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
