3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-6.4677 -0.5392 1.9559 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3107 -0.3865 -0.3052 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 4.9934 -1.0889 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2832 -1.3345 -0.2456 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0786 -0.2225 0.2493 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3149 4.9068 1.1975 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9696 0.4745 1.1822 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4126 -2.1044 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1795 -2.1445 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2690 0.0649 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7720 -1.5274 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0238 -3.4258 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6109 -3.4512 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1716 -1.6514 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1742 0.8063 -1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4527 -1.3128 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3511 0.7172 1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9139 -1.3866 -1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7354 -1.4384 1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1614 2.2001 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2434 2.8524 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3383 2.1109 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0849 0.1372 -2.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7840 -0.6964 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2201 -0.9092 -1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0416 -0.9610 1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8211 -0.6941 0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2303 4.3054 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9178 0.0791 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7536 0.0307 1.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0783 0.5070 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3984 -2.2049 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7668 -0.5873 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6834 -4.2799 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0176 -4.3311 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8529 -0.6505 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5659 -2.2749 1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4219 0.1528 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4963 -1.5625 -2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1690 -1.6395 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0844 2.7688 -2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4048 2.5493 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5826 0.7457 -3.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5759 -0.8385 -2.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0389 0.0209 -3.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7475 -0.7255 -2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4237 -0.8155 2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6743 -0.0153 -1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3538 -0.1102 2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9866 0.8368 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3595 -0.1483 1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3146 5.9200 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3771 4.4258 2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 51 1 0 0 0 0
2 27 2 0 0 0 0
3 28 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 24 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 28 1 0 0 0 0
6 52 1 0 0 0 0
6 53 1 0 0 0 0
7 30 2 0 0 0 0
7 31 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 2 0 0 0 0
10 17 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
15 23 1 0 0 0 0
16 27 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 22 2 0 0 0 0
17 38 1 0 0 0 0
18 25 1 0 0 0 0
18 39 1 0 0 0 0
19 26 2 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 28 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
29 31 2 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid
4.2 InChl
InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)
4.3 InChlKey
YVPGZQLRPAGKLA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)C(=O)N)N2C(=CC=C2C3=CC=C(C=C3)N4C=CN=C4)CCC(=O)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
