3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
3.1722 0.5164 0.1824 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1193 -0.7808 -1.2789 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3327 -3.0793 -1.4545 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0619 2.6504 1.6093 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3395 -2.5408 1.0310 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0752 -2.4689 1.3666 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9766 -2.1637 -0.7726 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4407 -0.5857 -0.7007 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8732 -0.4094 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5183 0.2047 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4225 1.1178 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4281 -0.5996 -1.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7127 -2.1755 0.9238 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6341 -2.0853 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2481 -0.9130 1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7323 -2.0534 -1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7214 -2.0700 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2044 -2.3931 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8801 0.2928 1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8141 -0.9491 2.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7734 -1.9039 -2.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4469 1.4700 1.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2473 0.2281 3.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6168 1.4377 2.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3337 2.9306 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3562 2.6997 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5756 3.4344 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6300 2.9818 -2.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8493 3.7166 -1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8766 3.4904 -2.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3503 -1.4946 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3369 -1.3499 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9265 0.2943 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4500 0.7342 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7294 -0.5746 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4593 1.2559 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4717 2.1011 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6592 -1.3636 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4118 0.3699 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1129 -3.0311 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2119 -2.6749 2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7866 -2.1145 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7270 0.3113 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3165 -1.8834 2.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2593 -2.7729 -3.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3373 -1.0064 -3.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7771 -1.8137 -3.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0770 0.2035 3.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9598 2.3516 3.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6297 2.3260 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3340 3.6105 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1291 2.8093 -2.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8200 4.1125 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0895 3.7108 -3.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 17 2 0 0 0 0
4 22 1 0 0 0 0
4 25 1 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 41 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
7 42 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
19 22 1 0 0 0 0
19 43 1 0 0 0 0
20 23 2 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R)-oxolan-2-yl]methyl (4R)-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
4.2 InChl
InChI=1S/C23H24N2O5/c1-15-20(22(26)29-14-19-11-6-12-28-19)21(25-23(27)24-15)16-7-5-10-18(13-16)30-17-8-3-2-4-9-17/h2-5,7-10,13,19,21H,6,11-12,14H2,1H3,(H2,24,25,27)/t19-,21-/m1/s1
4.3 InChlKey
BDDJLFJKCZNKKW-TZIWHRDSSA-N
4.4 Canonical SMILES
CC1=C([C@H](NC(=O)N1)C2=CC(=CC=C2)OC3=CC=CC=C3)C(=O)OC[C@H]4CCCO4
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
