3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-7.1298 -1.2086 -2.2546 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1971 -2.9234 1.1981 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0072 0.2562 -0.9380 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5165 3.5186 -0.0828 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5439 1.8313 0.6241 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8965 1.0023 -1.6547 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5554 -0.3304 0.2462 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8872 -0.8063 -0.9907 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7290 -1.7161 0.2694 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2323 1.7561 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1331 1.5657 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1288 0.9799 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2916 2.9279 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5487 1.1464 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7222 -0.3564 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0736 3.1184 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1882 3.7043 0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2723 0.7373 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1450 -0.8477 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5746 -1.3076 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3621 -2.5970 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7909 -0.9804 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6178 -1.3033 1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3658 -3.5592 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7946 -1.9426 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5820 -3.2320 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3125 3.5446 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9303 -1.7293 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1518 -1.2489 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2230 -0.0813 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0943 -0.9249 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3760 -0.5577 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9172 3.7450 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3042 4.7662 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8452 -0.5491 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0101 -1.3275 2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2001 -4.5630 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7416 -1.6875 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3636 -3.9810 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8124 4.1206 1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5183 2.5294 1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2628 4.0303 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3901 -2.1037 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 21 1 0 0 0 0
3 22 1 0 0 0 0
4 13 1 0 0 0 0
4 27 1 0 0 0 0
5 14 2 0 0 0 0
6 18 2 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
7 35 1 0 0 0 0
8 19 2 0 0 0 0
8 29 1 0 0 0 0
9 28 1 0 0 0 0
9 29 2 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 18 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
23 28 2 0 0 0 0
23 36 1 0 0 0 0
24 26 2 0 0 0 0
24 37 1 0 0 0 0
25 26 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[2-(2-chloropyrimidin-4-yl)acetyl]-N-(2,6-difluorophenyl)-2-methoxybenzamide
4.2 InChl
InChI=1S/C20H14ClF2N3O3/c1-29-17-6-5-11(16(27)10-12-7-8-24-20(21)25-12)9-13(17)19(28)26-18-14(22)3-2-4-15(18)23/h2-9H,10H2,1H3,(H,26,28)
4.3 InChlKey
PKCKZFLVRVIHLT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C(=O)CC2=NC(=NC=C2)Cl)C(=O)NC3=C(C=CC=C3F)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
