3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-5.2658 3.2428 0.0056 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.7807 -0.1516 0.0202 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6223 -1.6457 1.0832 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6127 -1.6108 -1.0911 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6155 1.8412 0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3791 -3.2601 0.5764 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4389 -2.8842 -0.5463 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7171 -0.0805 -0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5805 -0.2931 -0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0281 0.4515 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9513 -0.0199 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4029 0.1123 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1106 -0.4125 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8889 -1.0525 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2014 1.8257 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5945 1.4939 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4998 0.6199 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3768 1.3084 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4937 2.3506 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2520 -0.7568 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5801 -0.8032 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7399 1.6042 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6775 0.5716 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4781 -2.4510 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9624 -1.4895 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6588 -1.0957 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4055 2.5549 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3196 -1.2747 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5932 1.9218 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7098 2.1578 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6442 3.4264 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0080 -1.5374 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7428 0.7875 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0954 -4.1992 0.5644 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 17 2 0 0 0 0
6 24 1 0 0 0 0
6 34 1 0 0 0 0
7 24 2 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
13 25 1 0 0 0 0
14 20 1 0 0 0 0
14 24 1 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
16 19 2 0 0 0 0
16 29 1 0 0 0 0
18 22 2 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 23 2 0 0 0 0
20 32 1 0 0 0 0
22 23 1 0 0 0 0
23 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
4.2 InChl
InChI=1S/C15H10ClF3N2O3/c16-9-4-5-11(13(22)23)12(7-9)21-14(24)20-10-3-1-2-8(6-10)15(17,18)19/h1-7H,(H,22,23)(H2,20,21,24)
4.3 InChlKey
GNCZTZCPXFDPLI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)NC(=O)NC2=C(C=CC(=C2)Cl)C(=O)O)C(F)(F)F
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
