3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
4.9527 -2.3001 0.8671 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9290 1.0945 -1.5953 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6534 0.6884 1.2486 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2667 -1.0353 -0.9512 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0956 -0.4675 -0.1032 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7302 0.4265 -1.8761 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5702 -0.5131 -1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8608 0.7795 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6733 -2.3635 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2938 -2.0142 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6037 -1.5753 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0393 -1.9062 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2528 1.9600 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7378 0.7999 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3989 3.1811 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8158 -1.1974 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4328 -3.5908 0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0534 -3.2415 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5217 3.1606 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0069 2.0007 1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1228 -4.0299 1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6872 4.4650 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0409 -1.2157 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7174 -0.3491 -1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8739 0.3192 -1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1069 0.9934 -0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3398 1.8337 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0657 0.0504 -1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4904 0.7886 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5316 1.7316 0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2574 -0.0520 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8265 1.5786 2.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5931 -0.3601 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3318 -1.2664 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5062 -0.7807 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7871 -0.5921 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5671 1.9559 -1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2168 -0.1125 0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2519 -4.2227 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9502 -3.6314 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0403 4.0732 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6904 2.0033 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9361 -4.9886 1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6194 5.3150 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7008 4.4695 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9733 4.6158 2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2417 -1.8206 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1823 -0.2603 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5969 2.5707 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8913 -0.6069 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6477 2.4152 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0005 -0.7883 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0777 1.4038 3.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8493 2.6237 2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8045 1.3604 2.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 25 1 0 0 0 0
2 26 1 0 0 0 0
3 29 1 0 0 0 0
3 32 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 35 1 0 0 0 0
5 23 2 0 0 0 0
5 25 1 0 0 0 0
6 24 1 0 0 0 0
6 25 2 0 0 0 0
7 8 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 17 2 0 0 0 0
10 11 2 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
11 36 1 0 0 0 0
13 19 1 0 0 0 0
13 37 1 0 0 0 0
14 20 2 0 0 0 0
14 38 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
15 22 1 0 0 0 0
16 23 1 0 0 0 0
16 24 2 0 0 0 0
17 21 1 0 0 0 0
17 39 1 0 0 0 0
18 21 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 30 1 0 0 0 0
27 49 1 0 0 0 0
28 31 2 0 0 0 0
28 50 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-(4-methoxyphenoxy)pyrimidin-5-yl]-N-[(4-methylphenyl)methyl]benzamide
4.2 InChl
InChI=1S/C26H23N3O3/c1-18-6-8-19(9-7-18)15-27-25(30)21-5-3-4-20(14-21)22-16-28-26(29-17-22)32-24-12-10-23(31-2)11-13-24/h3-14,16-17H,15H2,1-2H3,(H,27,30)
4.3 InChlKey
YGBMFMRELLHZJA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)CNC(=O)C2=CC=CC(=C2)C3=CN=C(N=C3)OC4=CC=C(C=C4)OC
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
