3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
1.7255 2.0896 -0.8364 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0261 -4.3341 0.6870 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0170 2.4763 0.6253 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2812 1.4209 -1.3038 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5818 -0.6269 1.6082 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8343 0.9807 1.1969 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5385 0.7930 -1.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6696 -0.5695 -1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7791 2.8122 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0992 2.2323 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9643 -1.6480 -1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4952 -0.7562 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6544 2.1696 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6118 2.7256 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6375 4.0109 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0845 -2.9132 -0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6154 -2.0214 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9101 -3.0998 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7535 3.9242 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3713 4.5668 0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2260 -1.1349 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0505 -0.3795 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3566 1.1789 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 0.5212 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4034 -0.4689 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1819 -2.5288 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5369 -1.1969 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3152 -3.2569 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4927 -2.5909 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4871 0.0776 1.9531 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8873 -4.4539 1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5893 0.7157 -2.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3618 1.4456 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5234 1.2881 -1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3176 -1.5143 -2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0486 0.0762 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7228 1.2199 -1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5014 4.5297 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5322 -3.7495 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2729 -2.0956 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7367 4.3636 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2608 5.5007 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8595 0.7057 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4607 0.6170 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2721 -3.0656 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4542 -0.6786 -0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2808 -4.3423 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3751 -3.1578 -1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0890 -0.1013 2.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5283 -3.8554 2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9265 -4.2248 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8606 -5.5017 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
2 31 1 0 0 0 0
3 10 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 34 1 0 0 0 0
5 22 1 0 0 0 0
5 30 2 0 0 0 0
6 23 2 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
11 16 1 0 0 0 0
11 35 1 0 0 0 0
12 17 2 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
14 19 2 0 0 0 0
15 20 2 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
24 43 1 0 0 0 0
25 27 1 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 29 2 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4-methoxyphenyl)methyl]-3-(6-phenylpyrimidin-4-yl)oxybenzamide
4.2 InChl
InChI=1S/C25H21N3O3/c1-30-21-12-10-18(11-13-21)16-26-25(29)20-8-5-9-22(14-20)31-24-15-23(27-17-28-24)19-6-3-2-4-7-19/h2-15,17H,16H2,1H3,(H,26,29)
4.3 InChlKey
QAYXOQYVWTZJHG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CNC(=O)C2=CC(=CC=C2)OC3=NC=NC(=C3)C4=CC=CC=C4
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
