3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
-1.8446 4.4747 -0.5445 Br 0 0 0 0 0 0 0 0 0 0 0 0
-6.7099 -2.1591 -1.7688 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3974 0.0874 1.7751 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1079 -1.0163 0.9266 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6826 0.4918 -0.4079 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7280 0.6501 0.9275 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8341 -0.5041 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8038 0.6670 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3902 -1.5792 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0214 0.3621 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2482 -2.6405 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8690 -0.8246 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1930 -2.1685 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5682 0.0419 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4632 1.0320 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0860 2.2838 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4745 0.1199 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7141 -0.1471 1.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2563 2.7479 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0860 1.9311 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9815 3.2432 -1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7795 -0.6838 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1163 -0.3499 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4328 -1.5159 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1064 -0.8484 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4228 -2.0145 -1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7596 -1.6808 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5881 -0.9520 -1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1439 1.0275 0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2811 1.5184 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5752 -2.1134 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9740 -1.1112 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6984 0.2073 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6587 1.2553 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5912 -3.4098 -0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8345 -3.1504 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1602 -0.7189 0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7983 -0.8032 -1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6558 -2.1405 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9689 -2.9354 -1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0895 0.7374 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1407 0.4710 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2232 -0.9925 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0846 2.2458 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5460 3.5026 -2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9763 2.8353 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1411 4.1592 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4012 0.2980 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3990 -1.7945 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1472 -0.5886 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1536 -2.6638 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 27 1 0 0 0 0
3 14 2 0 0 0 0
4 17 2 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 41 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 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 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-bromo-1-[(4-fluorophenyl)methyl]-4-methyl-2-oxopyridin-3-yl]cycloheptanecarboxamide
4.2 InChl
InChI=1S/C21H24BrFN2O2/c1-14-18(22)13-25(12-15-8-10-17(23)11-9-15)21(27)19(14)24-20(26)16-6-4-2-3-5-7-16/h8-11,13,16H,2-7,12H2,1H3,(H,24,26)
4.3 InChlKey
NSGDYZCDUPSTQT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N(C=C1Br)CC2=CC=C(C=C2)F)NC(=O)C3CCCCCC3
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
