3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 0 0 0 0 0 0999 V2000
1.5051 3.1043 1.4785 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7025 -2.9450 3.8014 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9343 3.7105 -0.4583 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5020 -2.1376 -1.3497 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1045 -2.3477 -0.1906 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6270 -0.1780 -1.7895 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5510 1.7143 -0.7162 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8257 3.3429 0.3673 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2802 -1.7836 -1.4998 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6231 -0.0955 -0.4255 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7100 1.9685 -1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8607 1.6175 -2.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5136 1.3685 -1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8181 1.0863 -0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2986 2.6953 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8793 3.0820 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7381 0.5451 -1.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9363 -0.2985 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9373 1.8575 -1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5646 2.6193 2.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2928 -0.1410 -1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1735 -0.9121 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1746 1.2438 -1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6018 1.1337 3.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5154 -0.7967 -2.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8170 0.8395 -0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5827 -0.7810 -1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3701 0.3143 2.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6078 0.5751 3.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3020 -1.3680 -0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3361 -1.0635 2.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6418 -0.8026 4.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6699 -1.6220 3.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7121 -2.8826 -1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7665 -3.6901 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4213 -4.3527 -1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7441 -4.6203 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4632 2.5031 -2.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4893 1.2736 -3.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3132 0.5782 -2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0758 -0.9130 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8604 2.9354 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4701 2.9773 2.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0071 3.1286 3.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2184 -1.9924 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0330 1.8625 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6922 -1.1355 -2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0814 1.8633 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1649 0.7341 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3719 1.2017 4.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0933 -1.7014 2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4251 -1.2380 4.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0938 -2.7232 -2.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4572 -2.5412 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7530 -3.9199 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8241 -3.8490 -1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0205 -4.5235 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6630 -4.7026 -2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3266 -4.9530 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5127 -5.6655 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7690 -4.4088 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7162 -4.4770 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 33 1 0 0 0 0
3 16 2 0 0 0 0
4 27 1 0 0 0 0
4 34 1 0 0 0 0
5 30 1 0 0 0 0
5 35 1 0 0 0 0
6 27 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 15 2 0 0 0 0
8 16 1 0 0 0 0
9 25 2 0 0 0 0
9 30 1 0 0 0 0
10 26 1 0 0 0 0
10 30 2 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
17 25 1 0 0 0 0
17 26 2 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 23 2 0 0 0 0
19 42 1 0 0 0 0
20 24 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 27 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
28 31 1 0 0 0 0
28 49 1 0 0 0 0
29 32 2 0 0 0 0
29 50 1 0 0 0 0
31 33 2 0 0 0 0
31 51 1 0 0 0 0
32 33 1 0 0 0 0
32 52 1 0 0 0 0
34 36 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
35 37 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
36 57 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
37 60 1 0 0 0 0
37 61 1 0 0 0 0
37 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]benzoate
4.2 InChl
InChI=1S/C27H25FN4O4S/c1-3-35-25(34)20-7-11-23(12-8-20)32-16-21(13-19-14-29-26(30-15-19)36-4-2)24(33)31-27(32)37-17-18-5-9-22(28)10-6-18/h5-12,14-16H,3-4,13,17H2,1-2H3
4.3 InChlKey
PTPNCCWOTBBVJR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=NC=C(C=N1)CC2=CN(C(=NC2=O)SCC3=CC=C(C=C3)F)C4=CC=C(C=C4)C(=O)OCC
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
