3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
-0.0426 -4.6697 0.0366 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.9683 -1.8547 -0.0839 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4571 3.7295 -0.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0918 0.6854 -0.2895 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0949 -0.8263 -0.0507 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1199 -2.1286 0.0541 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6687 1.8714 -0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6357 0.5023 1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1909 1.7607 -1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1569 0.3467 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8200 1.5289 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6332 0.7853 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0095 -0.6045 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4887 -0.5338 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3961 -1.9803 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9797 -3.2295 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4330 -0.9718 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3589 -3.2427 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2125 0.2385 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1165 -4.5287 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4880 0.2405 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6915 1.4096 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2423 1.4136 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4458 2.5828 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7212 2.5848 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8637 4.8907 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2733 1.9710 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3988 2.7846 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3720 1.3509 1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2249 -0.3986 1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6006 2.6746 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4566 0.9324 -1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4201 -0.5814 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5425 0.2579 2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7019 2.4299 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8954 1.3490 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2924 1.4220 0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2612 1.2508 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3275 -1.2146 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3426 -1.1479 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1322 -0.0316 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1687 0.0359 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8558 -5.0874 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1962 -4.3447 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9118 -5.1436 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9184 -0.6530 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7045 1.4374 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2343 1.4100 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9816 3.4559 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5867 5.7069 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9619 5.1948 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6786 4.7561 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 15 2 0 0 0 0
5 17 1 0 0 0 0
6 17 2 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
24 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-2-(4-methoxyphenyl)-4-methyl-6-(3-piperidin-1-ylpropoxy)pyrimidine
4.2 InChl
InChI=1S/C20H26ClN3O2/c1-15-18(21)20(26-14-6-13-24-11-4-3-5-12-24)23-19(22-15)16-7-9-17(25-2)10-8-16/h7-10H,3-6,11-14H2,1-2H3
4.3 InChlKey
FAEOHCOAHZFOEX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=NC(=N1)C2=CC=C(C=C2)OC)OCCCN3CCCCC3)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
