3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 0 0 0 0 0 0999 V2000
2.2378 -4.2564 0.0691 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.4894 3.2372 -0.6989 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.8251 1.5145 -0.7220 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.1883 2.3744 1.1772 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6261 -0.4402 -1.1558 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4800 1.2010 0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7006 -2.0274 1.2959 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2977 1.0635 -1.3038 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2610 1.7430 0.4582 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2879 -1.3456 0.8545 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4195 -0.5509 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7069 -0.0817 0.5512 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9028 0.1907 -1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2791 -1.4439 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6005 1.1617 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6170 -0.9773 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8880 0.9899 -2.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9725 -0.8993 -1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1026 -1.7762 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0047 -0.9159 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2749 0.6795 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4565 1.5588 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1495 1.1445 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4855 -2.8160 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4362 -1.1877 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9065 -3.1564 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9806 -0.4721 1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3876 -3.6763 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7913 2.0837 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8289 2.0377 1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3082 1.9867 1.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1078 3.0567 1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8355 1.5131 -2.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6903 0.3376 -3.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0879 1.7394 -2.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9084 -0.5162 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2356 -1.3122 -0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6484 -1.7399 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2040 0.1493 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3510 2.5253 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4606 -3.2843 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7740 -0.4638 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9361 -1.4853 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2166 0.2051 1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5567 -4.7502 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3373 1.6637 2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4866 3.0608 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7514 1.0171 1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1768 2.9539 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7157 4.0464 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 29 1 0 0 0 0
3 29 1 0 0 0 0
4 29 1 0 0 0 0
5 13 1 0 0 0 0
5 25 1 0 0 0 0
6 23 1 0 0 0 0
6 30 1 0 0 0 0
7 16 2 0 0 0 0
8 21 2 0 0 0 0
9 23 2 0 0 0 0
10 25 2 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 23 1 0 0 0 0
14 20 2 0 0 0 0
14 24 1 0 0 0 0
15 22 2 0 0 0 0
15 29 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 25 1 0 0 0 0
19 26 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
22 40 1 0 0 0 0
24 28 2 0 0 0 0
24 41 1 0 0 0 0
26 28 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
30 31 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
31 32 2 0 0 0 0
31 48 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
4.2 InChl
InChI=1S/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3
4.3 InChlKey
JEDYYFXHPAIBGR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl
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
