3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
6.3895 -3.4041 1.5286 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2726 -2.5474 -1.3759 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6436 -3.6988 -0.1517 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2086 -3.1336 -2.1740 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.9731 1.0473 1.1556 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.4068 -0.4983 -0.3027 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8310 -1.0477 1.7209 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6408 3.3982 -0.6127 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4956 2.9983 0.9619 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1720 1.9509 1.1225 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1300 2.2240 -0.7282 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4345 1.1947 -0.7069 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0157 0.9045 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2020 -1.4059 -0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1145 -0.1998 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9773 3.0975 -0.9820 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3408 0.9565 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4282 -0.2496 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5451 -1.3810 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1908 2.1368 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5239 2.0175 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5930 -2.6694 -1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5511 -0.1734 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8129 4.3675 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1424 0.0923 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0201 -0.6077 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9426 -0.2623 1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7178 -1.6940 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6405 -1.3485 1.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5280 -2.0644 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9774 2.7384 -2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7826 1.8792 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3774 -0.2958 -0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1484 -2.2825 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8161 4.7814 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3933 5.1368 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8499 4.1773 -1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1315 1.5633 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6320 1.3968 -1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1752 -0.3274 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2729 0.2380 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4063 -2.2425 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4831 -1.6272 2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 22 1 0 0 0 0
3 22 1 0 0 0 0
4 22 1 0 0 0 0
5 23 1 0 0 0 0
6 23 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
9 20 2 0 0 0 0
10 21 2 0 0 0 0
11 20 1 0 0 0 0
11 38 1 0 0 0 0
12 21 1 0 0 0 0
12 25 1 0 0 0 0
12 39 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
14 22 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
15 23 1 0 0 0 0
16 21 1 0 0 0 0
16 24 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 40 1 0 0 0 0
27 29 2 0 0 0 0
27 41 1 0 0 0 0
28 30 2 0 0 0 0
28 42 1 0 0 0 0
29 30 1 0 0 0 0
29 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-(4-chloroanilino)-1-oxopropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide
4.2 InChl
InChI=1S/C18H13ClF6N2O3/c1-9(15(28)26-14-4-2-13(19)3-5-14)30-27-16(29)10-6-11(17(20,21)22)8-12(7-10)18(23,24)25/h2-9H,1H3,(H,26,28)(H,27,29)
4.3 InChlKey
DSMXVSGJIDFLKP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(=O)NC1=CC=C(C=C1)Cl)ONC(=O)C2=CC(=CC(=C2)C(F)(F)F)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
