3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
-5.1007 2.7884 -0.2869 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.9107 -1.8999 0.6593 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5403 -0.5319 -1.0923 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3810 0.6385 0.1771 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3587 1.2521 -2.1314 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9327 -0.9226 -1.1083 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7448 -0.1012 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4919 -0.8614 -2.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8006 -0.6964 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4139 1.2269 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6265 -1.0613 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5488 0.0604 1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1622 1.9837 0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2296 1.4004 1.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7733 -0.5194 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7034 -1.0185 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1228 -0.6331 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0671 -1.5633 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3956 -1.1528 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0983 0.4579 -1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7180 0.1523 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6832 1.0012 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9674 -1.9714 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5307 -1.2073 -2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9026 -1.4901 -3.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4681 0.1609 -2.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2562 0.1903 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0582 -1.7384 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5993 1.7113 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3804 -0.3935 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9164 3.0283 1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8129 1.9900 2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4417 -1.7973 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8080 -2.5802 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1783 -1.8487 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7533 0.4767 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 11 2 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
3 27 1 0 0 0 0
4 17 2 0 0 0 0
4 22 1 0 0 0 0
5 20 3 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
10 13 2 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
12 14 2 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
21 22 2 0 0 0 0
21 36 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-phenylethyl]prop-2-enamide
4.2 InChl
InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1
4.3 InChlKey
VFUAJMPDXIRPKO-LQELWAHVSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1)NC(=O)C(=CC2=NC(=CC=C2)Br)C#N
4.5 lsomeric SMILES
C[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
