3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
0.2032 0.6059 -2.6901 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1749 0.2159 0.2289 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7163 -1.5958 -2.3904 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1681 -0.7064 0.4049 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6796 -0.1322 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7737 -0.4206 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8612 0.5579 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2003 1.2869 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7023 -1.1515 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5312 -0.3058 -1.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0380 1.9012 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9897 -1.0774 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7870 1.8303 1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2443 -2.0517 1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0883 -0.6102 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6780 0.6834 1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5049 3.1744 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9058 -1.9900 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2540 3.1036 1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1605 -2.9642 1.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1129 3.7756 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4913 -2.9334 1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9190 0.0981 1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8583 -1.2940 -1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0853 -1.4291 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8077 -0.4149 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6576 1.5873 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9590 0.5668 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3776 1.4646 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3397 -0.3846 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1459 1.3300 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2322 -2.1437 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1421 1.3624 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6242 -1.8046 -3.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9045 -2.3879 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1767 3.6966 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9402 -1.9719 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9546 3.5694 2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8385 -3.7010 2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4784 4.7659 0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2040 -3.6455 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6452 0.2142 2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7807 -0.5714 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9480 -1.8998 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6935 -1.9640 -1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 7 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 34 1 0 0 0 0
3 35 1 0 0 0 0
4 15 2 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
11 17 1 0 0 0 0
11 29 1 0 0 0 0
12 18 1 0 0 0 0
12 30 1 0 0 0 0
13 19 2 0 0 0 0
13 31 1 0 0 0 0
14 20 2 0 0 0 0
14 32 1 0 0 0 0
15 24 1 0 0 0 0
16 23 2 0 0 0 0
16 33 1 0 0 0 0
17 21 2 0 0 0 0
17 36 1 0 0 0 0
18 22 2 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(2-methylimidazol-1-yl)-2,2-diphenylbutanamide
4.2 InChl
InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24)
4.3 InChlKey
SQKXYSGRELMAAU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC=CN1CCC(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N
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
