3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
8.3644 0.6672 -1.2169 F 0 0 0 0 0 0 0 0 0 0 0 0
7.6037 1.0168 0.8017 F 0 0 0 0 0 0 0 0 0 0 0 0
9.4862 -0.0997 0.4946 F 0 0 0 0 0 0 0 0 0 0 0 0
7.5073 -1.0886 -0.0868 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5011 1.2687 0.8518 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8488 -2.0911 -1.6851 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9708 -0.8426 0.2925 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3117 -1.0063 0.4450 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8016 2.0744 -0.7040 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4830 1.3170 -0.5839 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6069 0.7403 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1816 0.8958 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3554 0.4401 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2999 1.6258 0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2883 -0.2955 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6740 1.4758 1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6625 -0.4457 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3004 -0.1071 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0330 0.1616 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3702 -0.9059 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7879 0.2837 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7161 -1.3189 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0993 -1.6631 1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0316 -0.2103 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1507 -1.0289 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4894 -1.7246 1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4218 -0.2716 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4451 -1.2083 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5258 2.2162 -0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2439 0.1249 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7851 2.4364 1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7685 -0.9890 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1951 2.1729 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1588 -1.2453 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6324 -1.0444 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5879 -1.5311 0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7682 -2.3463 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1678 -0.6512 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6916 -1.7909 0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5973 -2.2094 1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5001 0.3570 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0522 -2.3156 1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9215 0.2618 -1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3841 -0.1900 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4980 -1.4814 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8591 3.1533 -1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3418 -1.9949 -2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 30 1 0 0 0 0
3 30 1 0 0 0 0
4 25 1 0 0 0 0
4 30 1 0 0 0 0
5 21 2 0 0 0 0
6 28 1 0 0 0 0
6 47 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 36 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 39 1 0 0 0 0
9 12 1 0 0 0 0
9 29 2 0 0 0 0
10 19 2 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 18 2 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 17 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
22 28 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 26 1 0 0 0 0
23 40 1 0 0 0 0
24 27 2 0 0 0 0
24 41 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2-hydroxyethyl)-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
4.2 InChl
InChI=1S/C20H17F3N4O3/c21-20(22,23)30-16-7-5-15(6-8-16)27-18-11-17(25-12-26-18)13-1-3-14(4-2-13)19(29)24-9-10-28/h1-8,11-12,28H,9-10H2,(H,24,29)(H,25,26,27)
4.3 InChlKey
DEGDCVFNFAOIPU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=CC(=NC=N2)NC3=CC=C(C=C3)OC(F)(F)F)C(=O)NCCO
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
