3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
5.4298 0.6810 2.6778 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.6324 0.2866 -2.0252 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3711 -0.7125 -0.0778 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6844 0.4293 0.5136 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4814 -1.2389 1.9844 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7713 -0.7468 -0.4363 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4921 -1.9479 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8131 -3.2806 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4445 0.5629 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5254 -4.4477 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4485 1.0496 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0389 1.2410 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3981 -0.1897 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0679 2.2554 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6583 2.4467 1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6728 2.9539 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0006 -0.2421 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9852 0.2349 -1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4142 0.2753 -0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2681 -0.7914 0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3549 0.1568 -1.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6929 0.1998 -1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9954 0.4668 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0277 0.3574 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8136 -0.8670 -1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5369 -1.9743 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5173 -1.8267 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7698 -3.2792 0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8072 -3.4319 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1236 -1.0454 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5169 -4.3423 1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5667 -4.5123 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0292 -5.3895 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7643 0.5117 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2649 0.8620 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8584 2.6498 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3537 2.9888 2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1560 3.8921 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7624 0.6046 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0858 0.0324 -2.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4730 0.1101 -2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0704 0.3911 0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 13 2 0 0 0 0
3 6 1 0 0 0 0
3 13 1 0 0 0 0
3 30 1 0 0 0 0
4 19 2 0 0 0 0
4 23 1 0 0 0 0
5 20 3 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
12 15 2 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(6-bromopyridin-2-yl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide
4.2 InChl
InChI=1S/C19H18BrN3O/c1-2-7-17(14-8-4-3-5-9-14)23-19(24)15(13-21)12-16-10-6-11-18(20)22-16/h3-6,8-12,17H,2,7H2,1H3,(H,23,24)/b15-12+/t17-/m0/s1
4.3 InChlKey
LIDOPKHSVQTSJY-VMEIHUARSA-N
4.4 Canonical SMILES
CCCC(C1=CC=CC=C1)NC(=O)C(=CC2=NC(=CC=C2)Br)C#N
4.5 lsomeric SMILES
CCC[C@@H](C1=CC=CC=C1)NC(=O)/C(=C/C2=NC(=CC=C2)Br)/C#N
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
