3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-1.7076 1.2262 1.0939 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3630 -1.0744 -2.4715 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0944 -1.7394 -1.7470 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7729 1.3043 -0.3855 N 0 0 1 0 0 0 0 0 0 0 0 0
1.7449 0.5937 -0.9108 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0404 -3.1795 0.3876 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9857 -0.2079 -0.3308 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8553 -1.4578 -2.0054 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0457 0.5617 -0.2322 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1095 1.3843 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3219 2.7511 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9917 3.4783 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9678 2.6343 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8651 -0.7807 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3839 -0.8379 1.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1776 -1.9583 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6290 0.8027 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2290 -2.0759 2.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6228 0.1361 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5685 -3.2064 1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7560 0.3939 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6387 -0.8411 -1.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2278 0.1775 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0624 -1.1830 -1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3934 1.4830 0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2351 -0.7640 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5903 1.8545 1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4320 -0.3925 1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6096 0.9168 1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4353 0.3668 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0633 0.8418 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8204 1.5331 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7695 2.6325 -1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0221 3.3410 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6106 3.7123 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1364 4.4330 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0171 3.1817 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2766 2.5276 -2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1153 0.0610 2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5574 -1.9707 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5751 1.4983 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8521 -2.1535 3.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4651 -4.1959 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8927 -2.1465 -2.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6696 2.2713 0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1215 -1.8145 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2577 0.8119 1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7363 2.8782 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2187 -1.1269 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5414 1.2059 2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 47 1 0 0 0 0
2 22 2 0 0 0 0
3 24 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 17 2 3 0 0 0
6 16 1 0 0 0 0
6 20 2 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 22 1 0 0 0 0
8 24 1 0 0 0 0
8 44 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 18 2 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 42 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
23 25 2 0 0 0 0
23 26 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-1-phenyl-5-[(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]pyrimidine-2,4-dione
4.2 InChl
InChI=1S/C21H21N5O3/c27-19-17(20(28)26(21(29)24-19)16-8-2-1-3-9-16)14-23-25-12-5-4-10-18(25)15-7-6-11-22-13-15/h1-3,6-9,11,13-14,18,28H,4-5,10,12H2,(H,24,27,29)
4.3 InChlKey
CUJWROXTLAMFIG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(C(C1)C2=CN=CC=C2)N=CC3=C(N(C(=O)NC3=O)C4=CC=CC=C4)O
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
