3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
2.8888 1.0058 2.5846 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9035 4.0375 -1.3322 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.3003 1.6318 1.4694 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.7451 0.8801 -0.0064 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6230 -2.9335 1.0539 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4379 -1.8585 -0.8274 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0606 -1.7133 -0.7852 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5460 0.0797 0.6685 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6761 -0.9163 -0.7239 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8859 -0.3133 0.6298 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1866 -1.5969 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7134 0.8623 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2193 -2.2327 -0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3980 -0.6103 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3854 -3.4759 -1.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6350 1.5058 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5282 1.2859 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5544 -2.1296 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8268 -0.1695 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3757 2.5796 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2689 2.3594 -1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1926 3.0064 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1927 0.9312 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5348 1.2947 0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9723 -0.5327 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4481 0.5540 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9022 -3.5317 1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1193 -0.5494 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7693 -2.2112 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2453 -4.2801 -1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4165 -3.8408 -1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0909 -3.2820 -2.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8119 0.7985 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0996 3.0945 1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1262 2.6926 -2.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8684 2.1529 1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6442 -1.1430 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1832 -4.1675 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8284 -4.1522 2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6565 -2.7574 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 22 1 0 0 0 0
3 23 1 0 0 0 0
4 26 1 0 0 0 0
5 18 1 0 0 0 0
5 27 1 0 0 0 0
6 18 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
9 19 1 0 0 0 0
9 25 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 2 0 0 0 0
11 18 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
14 19 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
17 33 1 0 0 0 0
19 23 2 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
23 24 1 0 0 0 0
24 26 2 0 0 0 0
24 36 1 0 0 0 0
25 26 1 0 0 0 0
25 37 1 0 0 0 0
27 38 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4S)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
4.2 InChl
InChI=1S/C18H13ClF3N3O2/c1-8-14(18(26)27-2)15(11-4-3-9(20)5-12(11)19)25-17(24-8)16-13(22)6-10(21)7-23-16/h3-7,15H,1-2H3,(H,24,25)/t15-/m1/s1
4.3 InChlKey
FVNJBPMQWSIGJK-OAHLLOKOSA-N
4.4 Canonical SMILES
CC1=C(C(N=C(N1)C2=C(C=C(C=N2)F)F)C3=C(C=C(C=C3)F)Cl)C(=O)OC
4.5 lsomeric SMILES
CC1=C([C@H](N=C(N1)C2=C(C=C(C=N2)F)F)C3=C(C=C(C=C3)F)Cl)C(=O)OC
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
