3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-2.1761 -4.5295 0.5116 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.1062 0.1082 0.3475 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6496 1.4588 -0.0702 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4238 2.6192 -1.7614 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1228 -0.6136 0.7111 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2680 -0.6349 -0.6317 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5503 1.0300 0.9899 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9813 1.5327 0.4951 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3564 2.1100 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2561 1.0253 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5016 -0.2282 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9003 2.0535 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9279 -0.1732 -0.9910 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6080 1.1469 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9338 -1.2291 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3868 1.6795 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4078 1.8417 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0467 -0.1101 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1357 2.9499 1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1509 -2.0297 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2052 -1.4067 -1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2230 -3.0143 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1332 -2.3913 -1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9191 -3.1951 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6976 1.7104 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5188 2.2221 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5168 3.0821 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3182 1.1004 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2716 1.0550 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6771 -1.0567 1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7692 -0.5545 -0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8234 3.1437 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1260 1.7757 -1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9588 -0.0453 -2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6300 -1.4475 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1059 1.4469 1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9526 3.6606 1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0691 2.7421 2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2054 3.4431 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0152 -1.9085 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3840 -0.7890 -2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4020 -3.6294 1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0185 -2.5181 -1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
4 17 2 0 0 0 0
5 18 2 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
6 35 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 19 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R)-oxolan-2-yl]methyl (4S)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
4.2 InChl
InChI=1S/C17H19BrN2O4/c1-10-14(16(21)24-9-13-3-2-8-23-13)15(20-17(22)19-10)11-4-6-12(18)7-5-11/h4-7,13,15H,2-3,8-9H2,1H3,(H2,19,20,22)/t13-,15+/m1/s1
4.3 InChlKey
QKMKMANBZFNUGU-HIFRSBDPSA-N
4.4 Canonical SMILES
CC1=C([C@@H](NC(=O)N1)C2=CC=C(C=C2)Br)C(=O)OC[C@H]3CCCO3
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
