3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
7.2183 1.0423 0.6497 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.2416 2.1953 -0.4405 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6035 -1.1440 1.1907 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8934 -1.0439 0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1459 0.9318 -0.7077 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5549 -0.5450 -0.8704 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4441 0.1726 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1053 0.5905 1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3601 -1.2115 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9270 0.3502 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1224 -1.3861 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7201 -1.2759 -0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9109 1.2017 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5399 -0.9875 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8743 -0.1752 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7491 0.2428 -1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2624 -0.2392 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0494 0.6074 -1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5628 0.1253 1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4564 0.5485 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1961 0.1487 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9406 0.0030 2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1193 1.6415 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2528 -1.4601 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3119 -1.9577 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9781 1.0359 -0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0293 0.6282 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0816 -2.4338 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2264 -0.7735 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6675 -2.3281 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7594 -0.6589 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5616 1.5585 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7079 0.1348 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3461 -0.4779 -1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4423 0.2922 -2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6316 -0.5544 1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7332 0.9350 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8653 0.0744 2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 13 1 0 0 0 0
5 32 1 0 0 0 0
5 33 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-(4-bromoanilino)-2-oxoethyl]piperidine-4-carboxamide
4.2 InChl
InChI=1S/C14H18BrN3O2/c15-11-1-3-12(4-2-11)17-13(19)9-18-7-5-10(6-8-18)14(16)20/h1-4,10H,5-9H2,(H2,16,20)(H,17,19)
4.3 InChlKey
KSUYPIXCRPCPGF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1C(=O)N)CC(=O)NC2=CC=C(C=C2)Br
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
