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
5.1567 -1.0315 -1.4227 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6459 -0.1957 0.5178 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0329 -2.2756 0.3562 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0098 1.4225 1.3526 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1199 3.2197 -0.5671 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0129 2.5756 -1.0180 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6665 -0.3907 0.0157 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7951 -1.2344 -0.6311 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6673 0.0949 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5568 0.9822 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3360 -0.6339 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8911 0.6176 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1123 -1.1565 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4465 -1.5211 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7324 0.4454 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7628 -1.0235 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0804 -0.3132 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1221 2.2968 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1406 -1.1200 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6447 0.7116 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8014 -0.1330 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0319 0.7964 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9344 -2.1335 -1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5993 1.2877 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4339 -1.8578 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7732 -2.4999 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3119 -1.1614 -0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1173 1.4663 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8844 -0.0769 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5140 1.5849 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5556 -1.6441 -2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2785 -2.8460 -1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5786 -2.6974 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8191 4.1014 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
3 16 1 0 0 0 0
4 15 2 0 0 0 0
5 18 1 0 0 0 0
5 34 1 0 0 0 0
6 18 2 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
7 27 1 0 0 0 0
8 17 1 0 0 0 0
8 19 2 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
17 20 2 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
20 22 1 0 0 0 0
20 28 1 0 0 0 0
21 22 2 0 0 0 0
21 29 1 0 0 0 0
22 30 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(6-methylpyridin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid
4.2 InChl
InChI=1S/C15H11F3N2O3/c1-8-3-2-4-12(19-8)20-13(21)10-6-5-9(15(16,17)18)7-11(10)14(22)23/h2-7H,1H3,(H,22,23)(H,19,20,21)
4.3 InChlKey
JWCUSQCZMQIBMR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC(=CC=C1)NC(=O)C2=C(C=C(C=C2)C(F)(F)F)C(=O)O
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
